TY  - JOUR
AU  - Arsić, Biljana
AU  - Petrović, Stefan
AU  - Mrmošanin, Jelena
AU  - Dimitrijević, Ivana
AU  - Tošić, Snežana
AU  - Stojanović, Gordana
AU  - Glišić, Sanja
AU  - Milićević, Jelena
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12852
AB  - Pesticides commonly used in the Republic of Serbia (tebuconazole, pendimethalin, pyraclostrobin, propiconazole, and famoxadone) have high stability, so their potential toxicity to humans needs to be investigated. These pesticides are in use in the Republic of Serbia in various formulations. Their toxicity and interactions with acetylcholinesterase were thoroughly investigated in this study using computational tools. The ADMET (Adsorption, Distribution, Metabolism, Excretion, Toxicity) study showed that all of them are good oral compounds, and that pendimethalin was a mutagenic compound. Glide scores ranged from -18.41 kJ mol-1 (pendimethalin) to -27.61 kJ mol-1 (famoxadone) in Mus musculus, and from -19.58 kJ mol-1 (pendimethalin) to -24.31 kJ mol-1 (propiconazole) in Homo sapiens. In addition, the experimental stability of the pesticides solutions in methanol was studied using the fast GC-MS (retention times of the studied pesticides ranged from 14.47 min (pendimethalin) to 22 min (famoxadone)). They showed good stability over time, apart from pyraclostrobin which decomposed mainly into its des-methoxy derivative after 20 months. Based on the promising modeling results, pyraclostrobin and famoxadone emerge as potential candidates for further investigation in the treatment of Alzheimer's disease, taking care to increase their stability.
AB  - Пестициди који се често користе у Републици Србији (тебуконазол, пендиметалин, пираклостробин, пропиконазол, и фамоксадон) имају високу стабилност, тако да њихова потенцијална токсичност се мора проучити. Ови пестициди се користе у Републици Србији у различитим формулацијама. Њихова токсичност и интеракције са ацетихолинестеразом су детаљно изучене у овом истраживању коришћењем компјутерских алата. АДМЕТ (Адсорпција, Дистрибуција, Метаболизам, Екскреција, Токсичност) изучавање је показало да су сви они добра орална једињења, и да је пендиметалин мутагено једињење. Глајд скорови су били у опсегу од -18,41 kJ mol -1 (пендиметалин) до -27,61 kJ mol-1 (фамоксадон) код миша, и од -19,58 kJ mol-1 (пендиметалин) до -24,31 kJ mol-1 (пропиконазол) код човека. Осим тога, експериментална стабилност раствора пестицида у метанолу је проучавана коришћењем ГХ-МС (ретенциона времена проучаваних пестицида се кретала од 14.47 мин (пендиметалин) до 22 мин (фамоксадон)). Они показују добру стабилност током времена, осим пираклостробина који се углавном распада на свој дез-метокси дериват после 20 месеци. На основу обећавајућих резултата моделовања, пираклостробин и фамоксадон се појављују као потенцијални кандидати који се могу даље изучавати као третман за Алцхајмерову болест, водећи рачина да се повећа њихова стабилност.
T2  - Journal of the Serbian Chemical Society
T1  - Stability and computational analyses of selected pesticides in use in the Republic of Serbia
VL  - 89
IS  - 2
SP  - 259
EP  - 274
DO  - 10.2298/JSC230714102A
ER  - 

@article{
author = "Arsić, Biljana and Petrović, Stefan and Mrmošanin, Jelena and Dimitrijević, Ivana and Tošić, Snežana and Stojanović, Gordana and Glišić, Sanja and Milićević, Jelena",
year = "2024",
abstract = "Pesticides commonly used in the Republic of Serbia (tebuconazole, pendimethalin, pyraclostrobin, propiconazole, and famoxadone) have high stability, so their potential toxicity to humans needs to be investigated. These pesticides are in use in the Republic of Serbia in various formulations. Their toxicity and interactions with acetylcholinesterase were thoroughly investigated in this study using computational tools. The ADMET (Adsorption, Distribution, Metabolism, Excretion, Toxicity) study showed that all of them are good oral compounds, and that pendimethalin was a mutagenic compound. Glide scores ranged from -18.41 kJ mol-1 (pendimethalin) to -27.61 kJ mol-1 (famoxadone) in Mus musculus, and from -19.58 kJ mol-1 (pendimethalin) to -24.31 kJ mol-1 (propiconazole) in Homo sapiens. In addition, the experimental stability of the pesticides solutions in methanol was studied using the fast GC-MS (retention times of the studied pesticides ranged from 14.47 min (pendimethalin) to 22 min (famoxadone)). They showed good stability over time, apart from pyraclostrobin which decomposed mainly into its des-methoxy derivative after 20 months. Based on the promising modeling results, pyraclostrobin and famoxadone emerge as potential candidates for further investigation in the treatment of Alzheimer's disease, taking care to increase their stability., Пестициди који се често користе у Републици Србији (тебуконазол, пендиметалин, пираклостробин, пропиконазол, и фамоксадон) имају високу стабилност, тако да њихова потенцијална токсичност се мора проучити. Ови пестициди се користе у Републици Србији у различитим формулацијама. Њихова токсичност и интеракције са ацетихолинестеразом су детаљно изучене у овом истраживању коришћењем компјутерских алата. АДМЕТ (Адсорпција, Дистрибуција, Метаболизам, Екскреција, Токсичност) изучавање је показало да су сви они добра орална једињења, и да је пендиметалин мутагено једињење. Глајд скорови су били у опсегу од -18,41 kJ mol -1 (пендиметалин) до -27,61 kJ mol-1 (фамоксадон) код миша, и од -19,58 kJ mol-1 (пендиметалин) до -24,31 kJ mol-1 (пропиконазол) код човека. Осим тога, експериментална стабилност раствора пестицида у метанолу је проучавана коришћењем ГХ-МС (ретенциона времена проучаваних пестицида се кретала од 14.47 мин (пендиметалин) до 22 мин (фамоксадон)). Они показују добру стабилност током времена, осим пираклостробина који се углавном распада на свој дез-метокси дериват после 20 месеци. На основу обећавајућих резултата моделовања, пираклостробин и фамоксадон се појављују као потенцијални кандидати који се могу даље изучавати као третман за Алцхајмерову болест, водећи рачина да се повећа њихова стабилност.",
journal = "Journal of the Serbian Chemical Society",
title = "Stability and computational analyses of selected pesticides in use in the Republic of Serbia",
volume = "89",
number = "2",
pages = "259-274",
doi = "10.2298/JSC230714102A"
}

Arsić, B., Petrović, S., Mrmošanin, J., Dimitrijević, I., Tošić, S., Stojanović, G., Glišić, S.,& Milićević, J.. (2024). Stability and computational analyses of selected pesticides in use in the Republic of Serbia. in Journal of the Serbian Chemical Society, 89(2), 259-274.
https://doi.org/10.2298/JSC230714102A

Arsić B, Petrović S, Mrmošanin J, Dimitrijević I, Tošić S, Stojanović G, Glišić S, Milićević J. Stability and computational analyses of selected pesticides in use in the Republic of Serbia. in Journal of the Serbian Chemical Society. 2024;89(2):259-274.
doi:10.2298/JSC230714102A .

Arsić, Biljana, Petrović, Stefan, Mrmošanin, Jelena, Dimitrijević, Ivana, Tošić, Snežana, Stojanović, Gordana, Glišić, Sanja, Milićević, Jelena, "Stability and computational analyses of selected pesticides in use in the Republic of Serbia" in Journal of the Serbian Chemical Society, 89, no. 2 (2024):259-274,
https://doi.org/10.2298/JSC230714102A . .

TY  - JOUR
AU  - Đukić, Ivana
AU  - Kaličanin, Nevena
AU  - Senćanski, Milan V.
AU  - Pajović, Snežana B.
AU  - Milićević, Jelena S.
AU  - Prljić, Jelena
AU  - Paessler, Slobodan
AU  - Prodanović, Radivoje
AU  - Glišić, Sanja
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10629
AB  - Drug resistance is a critical problem in health care that affects therapy outcomes and requires new approaches to drugdesign. SARS-CoV-2 Mpro mutations are of concern as they can potentially reduce therapeutic efficacy. Viral infections are amongst themany disorders for which nutraceuticals have been employed as an adjunct therapy. The aim of this study was to examine the potentialin vitro activity of L-arginine and vitamin C against SARS-CoV-2 Mpro. Methods: The Mpro inhibition assay was developed by cloning,expression, purification, and characterization of Mpro. Selected compounds were then screened for protease inhibition. Results: Largininewas found to be active against SARS-CoV-2 Mpro, while a vitamin C/L-arginine combination had a synergistic antiviral actionagainst Mpro. These findings confirm the results of our previous in silico repurposing study that showed L-arginine and vitamin C werepotential Mpro inhibitors. Moreover, they suggest a possible molecular mechanism to explain the beneficial effect of arginine in COVIDpatients. Conclusions: The findings of the current study are important because they help to identify COVID-19 treatments that areefficient, inexpensive, and have a favorable safety profile. The results of this study also suggest a possible adjuvant nutritional strategyfor COVID-19 that could be used in conjunction with pharmacological agents.
T2  - Frontiers in Bioscience - Landmark
T1  - Inhibition of SARS-CoV-2 Mpro with Vitamin C, L-Arginine and a Vitamin C/L-Arginine Combination
VL  - 28
IS  - 1
SP  - 8
DO  - 10.31083/j.fbl2801008
ER  - 

@article{
author = "Đukić, Ivana and Kaličanin, Nevena and Senćanski, Milan V. and Pajović, Snežana B. and Milićević, Jelena S. and Prljić, Jelena and Paessler, Slobodan and Prodanović, Radivoje and Glišić, Sanja",
year = "2023",
abstract = "Drug resistance is a critical problem in health care that affects therapy outcomes and requires new approaches to drugdesign. SARS-CoV-2 Mpro mutations are of concern as they can potentially reduce therapeutic efficacy. Viral infections are amongst themany disorders for which nutraceuticals have been employed as an adjunct therapy. The aim of this study was to examine the potentialin vitro activity of L-arginine and vitamin C against SARS-CoV-2 Mpro. Methods: The Mpro inhibition assay was developed by cloning,expression, purification, and characterization of Mpro. Selected compounds were then screened for protease inhibition. Results: Largininewas found to be active against SARS-CoV-2 Mpro, while a vitamin C/L-arginine combination had a synergistic antiviral actionagainst Mpro. These findings confirm the results of our previous in silico repurposing study that showed L-arginine and vitamin C werepotential Mpro inhibitors. Moreover, they suggest a possible molecular mechanism to explain the beneficial effect of arginine in COVIDpatients. Conclusions: The findings of the current study are important because they help to identify COVID-19 treatments that areefficient, inexpensive, and have a favorable safety profile. The results of this study also suggest a possible adjuvant nutritional strategyfor COVID-19 that could be used in conjunction with pharmacological agents.",
journal = "Frontiers in Bioscience - Landmark",
title = "Inhibition of SARS-CoV-2 Mpro with Vitamin C, L-Arginine and a Vitamin C/L-Arginine Combination",
volume = "28",
number = "1",
pages = "8",
doi = "10.31083/j.fbl2801008"
}

Đukić, I., Kaličanin, N., Senćanski, M. V., Pajović, S. B., Milićević, J. S., Prljić, J., Paessler, S., Prodanović, R.,& Glišić, S.. (2023). Inhibition of SARS-CoV-2 Mpro with Vitamin C, L-Arginine and a Vitamin C/L-Arginine Combination. in Frontiers in Bioscience - Landmark, 28(1), 8.
https://doi.org/10.31083/j.fbl2801008

Đukić I, Kaličanin N, Senćanski MV, Pajović SB, Milićević JS, Prljić J, Paessler S, Prodanović R, Glišić S. Inhibition of SARS-CoV-2 Mpro with Vitamin C, L-Arginine and a Vitamin C/L-Arginine Combination. in Frontiers in Bioscience - Landmark. 2023;28(1):8.
doi:10.31083/j.fbl2801008 .

Đukić, Ivana, Kaličanin, Nevena, Senćanski, Milan V., Pajović, Snežana B., Milićević, Jelena S., Prljić, Jelena, Paessler, Slobodan, Prodanović, Radivoje, Glišić, Sanja, "Inhibition of SARS-CoV-2 Mpro with Vitamin C, L-Arginine and a Vitamin C/L-Arginine Combination" in Frontiers in Bioscience - Landmark, 28, no. 1 (2023):8,
https://doi.org/10.31083/j.fbl2801008 . .

TY  - JOUR
AU  - Mavri, Maša
AU  - Glišić, Sanja
AU  - Senćanski, Milan
AU  - Vrecl, Milka
AU  - Rosenkilde, Mette M.
AU  - Spiess, Katja
AU  - Kubale, Valentina
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10682
AB  - The viral G-protein-coupled receptor (vGPCR) BILF1 encoded by the Epstein–Barr virus (EBV) is an oncogene and immunoevasin and can downregulate MHC-I molecules at the surface of infected cells. MHC-I downregulation, which presumably occurs through co-internalization with EBV-BILF1, is preserved among BILF1 receptors, including the three BILF1 orthologs encoded by porcine lymphotropic herpesviruses (PLHV BILFs). This study aimed to understand the detailed mechanisms of BILF1 receptor constitutive internalization, to explore the translational potential of PLHV BILFs compared with EBV-BILF1.
T2  - Cellular and Molecular Biology Letters
T1  - Patterns of human and porcine gammaherpesvirus-encoded BILF1 receptor endocytosis
VL  - 28
IS  - 1
SP  - 14
DO  - 10.1186/s11658-023-00427-y
ER  - 

@article{
author = "Mavri, Maša and Glišić, Sanja and Senćanski, Milan and Vrecl, Milka and Rosenkilde, Mette M. and Spiess, Katja and Kubale, Valentina",
year = "2023",
abstract = "The viral G-protein-coupled receptor (vGPCR) BILF1 encoded by the Epstein–Barr virus (EBV) is an oncogene and immunoevasin and can downregulate MHC-I molecules at the surface of infected cells. MHC-I downregulation, which presumably occurs through co-internalization with EBV-BILF1, is preserved among BILF1 receptors, including the three BILF1 orthologs encoded by porcine lymphotropic herpesviruses (PLHV BILFs). This study aimed to understand the detailed mechanisms of BILF1 receptor constitutive internalization, to explore the translational potential of PLHV BILFs compared with EBV-BILF1.",
journal = "Cellular and Molecular Biology Letters",
title = "Patterns of human and porcine gammaherpesvirus-encoded BILF1 receptor endocytosis",
volume = "28",
number = "1",
pages = "14",
doi = "10.1186/s11658-023-00427-y"
}

Mavri, M., Glišić, S., Senćanski, M., Vrecl, M., Rosenkilde, M. M., Spiess, K.,& Kubale, V.. (2023). Patterns of human and porcine gammaherpesvirus-encoded BILF1 receptor endocytosis. in Cellular and Molecular Biology Letters, 28(1), 14.
https://doi.org/10.1186/s11658-023-00427-y

Mavri M, Glišić S, Senćanski M, Vrecl M, Rosenkilde MM, Spiess K, Kubale V. Patterns of human and porcine gammaherpesvirus-encoded BILF1 receptor endocytosis. in Cellular and Molecular Biology Letters. 2023;28(1):14.
doi:10.1186/s11658-023-00427-y .

Mavri, Maša, Glišić, Sanja, Senćanski, Milan, Vrecl, Milka, Rosenkilde, Mette M., Spiess, Katja, Kubale, Valentina, "Patterns of human and porcine gammaherpesvirus-encoded BILF1 receptor endocytosis" in Cellular and Molecular Biology Letters, 28, no. 1 (2023):14,
https://doi.org/10.1186/s11658-023-00427-y . .

TY  - CONF
AU  - Milićević, Jelena
AU  - Arsić, Biljana
AU  - Petrović, Stefan
AU  - Tošić, Snežana
AU  - Dimitrijević, Ivana
AU  - Stojanović, Gordana
AU  - Glišić, Sanja
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11585
PB  - Slovensko kemijsko društvo : Ljubljana, Slovenia
C3  - Slovenski kemijski dnevi
T1  - In silico and stability analyses of selected pesticides in use in Serbia
SP  - 133
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11585
ER  - 

@conference{
author = "Milićević, Jelena and Arsić, Biljana and Petrović, Stefan and Tošić, Snežana and Dimitrijević, Ivana and Stojanović, Gordana and Glišić, Sanja",
year = "2023",
publisher = "Slovensko kemijsko društvo : Ljubljana, Slovenia",
journal = "Slovenski kemijski dnevi",
title = "In silico and stability analyses of selected pesticides in use in Serbia",
pages = "133",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11585"
}

Milićević, J., Arsić, B., Petrović, S., Tošić, S., Dimitrijević, I., Stojanović, G.,& Glišić, S.. (2023). In silico and stability analyses of selected pesticides in use in Serbia. in Slovenski kemijski dnevi
Slovensko kemijsko društvo : Ljubljana, Slovenia., 133.
https://hdl.handle.net/21.15107/rcub_vinar_11585

Milićević J, Arsić B, Petrović S, Tošić S, Dimitrijević I, Stojanović G, Glišić S. In silico and stability analyses of selected pesticides in use in Serbia. in Slovenski kemijski dnevi. 2023;:133.
https://hdl.handle.net/21.15107/rcub_vinar_11585 .

Milićević, Jelena, Arsić, Biljana, Petrović, Stefan, Tošić, Snežana, Dimitrijević, Ivana, Stojanović, Gordana, Glišić, Sanja, "In silico and stability analyses of selected pesticides in use in Serbia" in Slovenski kemijski dnevi (2023):133,
https://hdl.handle.net/21.15107/rcub_vinar_11585 .

TY  - JOUR
AU  - Petrović, Stefan
AU  - Arsić, Biljana
AU  - Zlatanović, Ivana
AU  - Milićević, Jelena S.
AU  - Glišić, Sanja
AU  - Mitić, Milan
AU  - Đurović-Pejčev, Rada
AU  - Stojanović, Gordana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11025
AB  - In this study, we considered some pesticides as active substances within formulations for the protection of plant-based food in the Republic of Serbia in silico, because these pesticides have not often been investigated in this way previously, and in an analytical way, because there are not very many available fast, cheap, and easy methods for their determination in real agricultural samples. Seven pesticides were detected in selected agricultural products (tomatoes, cucumbers, peppers, and grapes) using the QuEChERS methodology and HPLC-DAD. Standard curves for the investigated pesticides (chlorantraniliprole, methomyl, metalaxyl, thiacloprid, acetamiprid, emamectin benzoate, and cymoxanil) show good linearity, with R2 values from 0.9785 to 0.9996. The HPLC-DAD method is fast, and these pesticides can be determined in real spiked samples in less than 15 min. We further characterized the pesticides we found in food based on physicochemical properties and molecular descriptors to predict the absorption, distribution, metabolism, elimination, and toxicity (ADMET) of the compounds. We summarized the data supporting their effects on humans using various computational tools to determine their potential adverse effects. The results of our prediction study show that all of the selected pesticides considered in this study have good oral bioavailability, and those with high toxicity, therefore, could be harmful to human health. Chlorantraniliprole was shown in a molecular docking study as a good starting point for a new Alzheimer’s disease drug candidate.
T2  - International Journal of Molecular Sciences
T1  - In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD
VL  - 24
IS  - 9
SP  - 8003
DO  - 10.3390/ijms24098003
ER  - 

@article{
author = "Petrović, Stefan and Arsić, Biljana and Zlatanović, Ivana and Milićević, Jelena S. and Glišić, Sanja and Mitić, Milan and Đurović-Pejčev, Rada and Stojanović, Gordana",
year = "2023",
abstract = "In this study, we considered some pesticides as active substances within formulations for the protection of plant-based food in the Republic of Serbia in silico, because these pesticides have not often been investigated in this way previously, and in an analytical way, because there are not very many available fast, cheap, and easy methods for their determination in real agricultural samples. Seven pesticides were detected in selected agricultural products (tomatoes, cucumbers, peppers, and grapes) using the QuEChERS methodology and HPLC-DAD. Standard curves for the investigated pesticides (chlorantraniliprole, methomyl, metalaxyl, thiacloprid, acetamiprid, emamectin benzoate, and cymoxanil) show good linearity, with R2 values from 0.9785 to 0.9996. The HPLC-DAD method is fast, and these pesticides can be determined in real spiked samples in less than 15 min. We further characterized the pesticides we found in food based on physicochemical properties and molecular descriptors to predict the absorption, distribution, metabolism, elimination, and toxicity (ADMET) of the compounds. We summarized the data supporting their effects on humans using various computational tools to determine their potential adverse effects. The results of our prediction study show that all of the selected pesticides considered in this study have good oral bioavailability, and those with high toxicity, therefore, could be harmful to human health. Chlorantraniliprole was shown in a molecular docking study as a good starting point for a new Alzheimer’s disease drug candidate.",
journal = "International Journal of Molecular Sciences",
title = "In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD",
volume = "24",
number = "9",
pages = "8003",
doi = "10.3390/ijms24098003"
}

Petrović, S., Arsić, B., Zlatanović, I., Milićević, J. S., Glišić, S., Mitić, M., Đurović-Pejčev, R.,& Stojanović, G.. (2023). In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD. in International Journal of Molecular Sciences, 24(9), 8003.
https://doi.org/10.3390/ijms24098003

Petrović S, Arsić B, Zlatanović I, Milićević JS, Glišić S, Mitić M, Đurović-Pejčev R, Stojanović G. In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD. in International Journal of Molecular Sciences. 2023;24(9):8003.
doi:10.3390/ijms24098003 .

Petrović, Stefan, Arsić, Biljana, Zlatanović, Ivana, Milićević, Jelena S., Glišić, Sanja, Mitić, Milan, Đurović-Pejčev, Rada, Stojanović, Gordana, "In Silico Investigation of Selected Pesticides and Their Determination in Agricultural Products Using QuEChERS Methodology and HPLC-DAD" in International Journal of Molecular Sciences, 24, no. 9 (2023):8003,
https://doi.org/10.3390/ijms24098003 . .

TY  - JOUR
AU  - Protić, Sara
AU  - Kaličanin, Nevena
AU  - Senćanski, Milan
AU  - Prodanović, Olivera
AU  - Milićević, Jelena S.
AU  - Perović, Vladimir
AU  - Paessler, Slobodan
AU  - Prodanović, Radivoje
AU  - Glišić, Sanja
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10644
AB  - Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrentpandemic. Since developing a new treatment takes a significant amount of time, drug repurposingcan be an effective option for achieving a rapid response. This study used a combined in silico virtualscreening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searchedfirst, using the Informational Spectrum Method for Small Molecules, followed by molecular docking.Gramicidin D was selected as a peptide drug, showing the best in silico interaction profile with PLpro.After the expression and purification of PLpro, gramicidin D was screened for protease inhibitionin vitro and was found to be active against PLpro. The current study’s findings are significantbecause it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorablesafety profile.
T2  - International Journal of Molecular Sciences
T1  - In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D
VL  - 24
IS  - 3
SP  - 1955
DO  - 10.3390/ijms24031955
ER  - 

@article{
author = "Protić, Sara and Kaličanin, Nevena and Senćanski, Milan and Prodanović, Olivera and Milićević, Jelena S. and Perović, Vladimir and Paessler, Slobodan and Prodanović, Radivoje and Glišić, Sanja",
year = "2023",
abstract = "Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrentpandemic. Since developing a new treatment takes a significant amount of time, drug repurposingcan be an effective option for achieving a rapid response. This study used a combined in silico virtualscreening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searchedfirst, using the Informational Spectrum Method for Small Molecules, followed by molecular docking.Gramicidin D was selected as a peptide drug, showing the best in silico interaction profile with PLpro.After the expression and purification of PLpro, gramicidin D was screened for protease inhibitionin vitro and was found to be active against PLpro. The current study’s findings are significantbecause it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorablesafety profile.",
journal = "International Journal of Molecular Sciences",
title = "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D",
volume = "24",
number = "3",
pages = "1955",
doi = "10.3390/ijms24031955"
}

Protić, S., Kaličanin, N., Senćanski, M., Prodanović, O., Milićević, J. S., Perović, V., Paessler, S., Prodanović, R.,& Glišić, S.. (2023). In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in International Journal of Molecular Sciences, 24(3), 1955.
https://doi.org/10.3390/ijms24031955

Protić S, Kaličanin N, Senćanski M, Prodanović O, Milićević JS, Perović V, Paessler S, Prodanović R, Glišić S. In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in International Journal of Molecular Sciences. 2023;24(3):1955.
doi:10.3390/ijms24031955 .

Protić, Sara, Kaličanin, Nevena, Senćanski, Milan, Prodanović, Olivera, Milićević, Jelena S., Perović, Vladimir, Paessler, Slobodan, Prodanović, Radivoje, Glišić, Sanja, "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D" in International Journal of Molecular Sciences, 24, no. 3 (2023):1955,
https://doi.org/10.3390/ijms24031955 . .

TY  - JOUR
AU  - Bojić, Tijana
AU  - Senćanski, Milan V.
AU  - Perović, Vladimir R.
AU  - Milićević, Jelena S.
AU  - Glišić, Sanja
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10252
AB  - Alzheimer’s disease (AD), a devastating neurodegenerative disease, is the focus of pharmacological research. One of the targets that attract the most attention for the potential therapy of AD is the serotonin 5HT6 receptor, which is the receptor situated exclusively in CNS on glutamatergic and GABAergic neurons. The neurochemical impact of this receptor supports the hypothesis about its role in cognitive, learning, and memory systems, which are of critical importance for AD. Natural products are a promising source of novel bioactive compounds with potential therapeutic potential as a 5HT6 receptor antagonist in the treatment of AD dementia. The ZINC—natural product database was in silico screened in order to find the candidate antagonists of 5-HT6 receptor against AD. A virtual screening protocol that includes both short-and long-range interactions between interacting molecules was employed. First, the EIIP/AQVN filter was applied for in silico screening of the ZINC database followed by 3D QSAR and molecular docking. Ten best candidate compounds were selected from the ZINC Natural Product database as potential 5HT6 Receptor antagonists and were proposed for further evaluation. The best candidate was evaluated by molecular dynamics simulations and free energy calculations.
T2  - Molecules
T1  - In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease
VL  - 27
IS  - 9
SP  - 2626
DO  - 10.3390/molecules27092626
ER  - 

@article{
author = "Bojić, Tijana and Senćanski, Milan V. and Perović, Vladimir R. and Milićević, Jelena S. and Glišić, Sanja",
year = "2022",
abstract = "Alzheimer’s disease (AD), a devastating neurodegenerative disease, is the focus of pharmacological research. One of the targets that attract the most attention for the potential therapy of AD is the serotonin 5HT6 receptor, which is the receptor situated exclusively in CNS on glutamatergic and GABAergic neurons. The neurochemical impact of this receptor supports the hypothesis about its role in cognitive, learning, and memory systems, which are of critical importance for AD. Natural products are a promising source of novel bioactive compounds with potential therapeutic potential as a 5HT6 receptor antagonist in the treatment of AD dementia. The ZINC—natural product database was in silico screened in order to find the candidate antagonists of 5-HT6 receptor against AD. A virtual screening protocol that includes both short-and long-range interactions between interacting molecules was employed. First, the EIIP/AQVN filter was applied for in silico screening of the ZINC database followed by 3D QSAR and molecular docking. Ten best candidate compounds were selected from the ZINC Natural Product database as potential 5HT6 Receptor antagonists and were proposed for further evaluation. The best candidate was evaluated by molecular dynamics simulations and free energy calculations.",
journal = "Molecules",
title = "In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease",
volume = "27",
number = "9",
pages = "2626",
doi = "10.3390/molecules27092626"
}

Bojić, T., Senćanski, M. V., Perović, V. R., Milićević, J. S.,& Glišić, S.. (2022). In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease. in Molecules, 27(9), 2626.
https://doi.org/10.3390/molecules27092626

Bojić T, Senćanski MV, Perović VR, Milićević JS, Glišić S. In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease. in Molecules. 2022;27(9):2626.
doi:10.3390/molecules27092626 .

Bojić, Tijana, Senćanski, Milan V., Perović, Vladimir R., Milićević, Jelena S., Glišić, Sanja, "In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease" in Molecules, 27, no. 9 (2022):2626,
https://doi.org/10.3390/molecules27092626 . .

TY  - JOUR
AU  - Senćanski, Milan
AU  - Perović, Vladimir
AU  - Milićević, Jelena S.
AU  - Todorović, Tamara
AU  - Prodanović, Radivoje
AU  - Veljković, Veljko
AU  - Paessler, Slobodan
AU  - Glišić, Sanja
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10425
AB  - In the currentpandemic,findingan effectivedrugto preventortreatthe infectionis the highestpriority.A rapidand safeapproachto counteractCOVID-19is in silicodrugrepurposing.The SARS-CoV-2PLpropromotesviral replicationand modu-latesthe hostimmunesystem,resultingin inhibitionof thehostantiviralinnateimmuneresponse,and thereforeis anattractivedrugtarget.In this study,we useda combinedinsilicovirtualscreeningfor candidatesfor SARS-CoV-2PLproproteaseinhibitors.We usedthe Informationalspectrummethodappliedfor SmallMoleculesfor searchingthe Drugbankdatabasefollowedby moleculardocking.Afterin silicoscreen-ing of drugspace,we identified44 drugsas potentialSARS-CoV-2PLproinhibitorsthat we proposefor furtherexperimentaltesting.
T2  - ChemistryOpen
T1  - Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach
VL  - 11
IS  - 2
SP  - e202100248
DO  - 10.1002/open.202100248
ER  - 

@article{
author = "Senćanski, Milan and Perović, Vladimir and Milićević, Jelena S. and Todorović, Tamara and Prodanović, Radivoje and Veljković, Veljko and Paessler, Slobodan and Glišić, Sanja",
year = "2022",
abstract = "In the currentpandemic,findingan effectivedrugto preventortreatthe infectionis the highestpriority.A rapidand safeapproachto counteractCOVID-19is in silicodrugrepurposing.The SARS-CoV-2PLpropromotesviral replicationand modu-latesthe hostimmunesystem,resultingin inhibitionof thehostantiviralinnateimmuneresponse,and thereforeis anattractivedrugtarget.In this study,we useda combinedinsilicovirtualscreeningfor candidatesfor SARS-CoV-2PLproproteaseinhibitors.We usedthe Informationalspectrummethodappliedfor SmallMoleculesfor searchingthe Drugbankdatabasefollowedby moleculardocking.Afterin silicoscreen-ing of drugspace,we identified44 drugsas potentialSARS-CoV-2PLproinhibitorsthat we proposefor furtherexperimentaltesting.",
journal = "ChemistryOpen",
title = "Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach",
volume = "11",
number = "2",
pages = "e202100248",
doi = "10.1002/open.202100248"
}

Senćanski, M., Perović, V., Milićević, J. S., Todorović, T., Prodanović, R., Veljković, V., Paessler, S.,& Glišić, S.. (2022). Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach. in ChemistryOpen, 11(2), e202100248.
https://doi.org/10.1002/open.202100248

Senćanski M, Perović V, Milićević JS, Todorović T, Prodanović R, Veljković V, Paessler S, Glišić S. Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach. in ChemistryOpen. 2022;11(2):e202100248.
doi:10.1002/open.202100248 .

Senćanski, Milan, Perović, Vladimir, Milićević, Jelena S., Todorović, Tamara, Prodanović, Radivoje, Veljković, Veljko, Paessler, Slobodan, Glišić, Sanja, "Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach" in ChemistryOpen, 11, no. 2 (2022):e202100248,
https://doi.org/10.1002/open.202100248 . .

TY  - JOUR
AU  - Veljković, Veljko
AU  - Glišić, Sanja
AU  - Perović, Vladimir R.
AU  - Veljković, Milena
AU  - Paessler, Slobodan
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10295
AB  - A novel human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become the leading threat to global health. An effective antiviral could not only help those still vulnerable to the virus but could be a critical treatment if a virus emerges toward evading coronavirus disease 2019 (COVID-19) vaccines. Despite the significant efforts to test already-approved drugs for their potential to kill the virus, researchers found very few actually worked. Methods: The present report uses the electronic molecular descriptors, the quasi-valence number (AQVN), and the electron-ion interaction potential (EIIP), for the analysis of natural compounds with proven therapeutic activity against the COVID-19. Results: Based on the analysis of the electronic properties of natural compounds which are effective against SARS-CoV-2 virus the simple theoretical criterion for the selection of candidate compounds for the treatment of COVID-19 is proposed. Conclusions: The proposed theoretical criterion can be used for the identification and optimization of new lead compounds for the treatment of the COVID-19 disease and for the selection of the food and food supplements which could have a beneficial effect on COVID-19 patients.
T2  - Frontiers in Bioscience - Landmark
T1  - Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity
VL  - 27
IS  - 5
SP  - 152
DO  - 10.31083/j.fbl2705152
ER  - 

@article{
author = "Veljković, Veljko and Glišić, Sanja and Perović, Vladimir R. and Veljković, Milena and Paessler, Slobodan",
year = "2022",
abstract = "A novel human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become the leading threat to global health. An effective antiviral could not only help those still vulnerable to the virus but could be a critical treatment if a virus emerges toward evading coronavirus disease 2019 (COVID-19) vaccines. Despite the significant efforts to test already-approved drugs for their potential to kill the virus, researchers found very few actually worked. Methods: The present report uses the electronic molecular descriptors, the quasi-valence number (AQVN), and the electron-ion interaction potential (EIIP), for the analysis of natural compounds with proven therapeutic activity against the COVID-19. Results: Based on the analysis of the electronic properties of natural compounds which are effective against SARS-CoV-2 virus the simple theoretical criterion for the selection of candidate compounds for the treatment of COVID-19 is proposed. Conclusions: The proposed theoretical criterion can be used for the identification and optimization of new lead compounds for the treatment of the COVID-19 disease and for the selection of the food and food supplements which could have a beneficial effect on COVID-19 patients.",
journal = "Frontiers in Bioscience - Landmark",
title = "Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity",
volume = "27",
number = "5",
pages = "152",
doi = "10.31083/j.fbl2705152"
}

Veljković, V., Glišić, S., Perović, V. R., Veljković, M.,& Paessler, S.. (2022). Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity. in Frontiers in Bioscience - Landmark, 27(5), 152.
https://doi.org/10.31083/j.fbl2705152

Veljković V, Glišić S, Perović VR, Veljković M, Paessler S. Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity. in Frontiers in Bioscience - Landmark. 2022;27(5):152.
doi:10.31083/j.fbl2705152 .

Veljković, Veljko, Glišić, Sanja, Perović, Vladimir R., Veljković, Milena, Paessler, Slobodan, "Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity" in Frontiers in Bioscience - Landmark, 27, no. 5 (2022):152,
https://doi.org/10.31083/j.fbl2705152 . .

TY  - CONF
AU  - Senćanski, Milan
AU  - Milićević, Jelena S.
AU  - Perović, Vladimir
AU  - Glišić, Sanja
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11016
AB  - The SARS-CoV-2 outbreak that is spreading rapidly around the world requires urgently effective treatments. Therefore, in silico drug repurposing represents a powerful strategy to enable the acceleration of the identification of drug candidates with already known safety profiles. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. This study used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. The Informational spectrum method developed for small molecules was first applied for searching the Drugbank database of antiparasitic agents and further followed by molecular docking. After in silico screening of drug space, we propose several drugs as potential SARS-CoV-2 main protease inhibitors for further experimental testing.
PB  - Department of Biology and Ecology : Faculty of Sciences University of Novi Sad
C3  - Biologia Serbica : Belgrade BioInformatics Conference : BelBi2021 : program and the book of abstracts; June 21-25
T1  - Repurposing of antiparasitic drugs for Candidate SARS-CoV-2 Main Protease Inhibitors by combined in silico Method
VL  - 43
IS  - 1
SP  - 111
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11016
ER  - 

@conference{
author = "Senćanski, Milan and Milićević, Jelena S. and Perović, Vladimir and Glišić, Sanja",
year = "2021",
abstract = "The SARS-CoV-2 outbreak that is spreading rapidly around the world requires urgently effective treatments. Therefore, in silico drug repurposing represents a powerful strategy to enable the acceleration of the identification of drug candidates with already known safety profiles. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. This study used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. The Informational spectrum method developed for small molecules was first applied for searching the Drugbank database of antiparasitic agents and further followed by molecular docking. After in silico screening of drug space, we propose several drugs as potential SARS-CoV-2 main protease inhibitors for further experimental testing.",
publisher = "Department of Biology and Ecology : Faculty of Sciences University of Novi Sad",
journal = "Biologia Serbica : Belgrade BioInformatics Conference : BelBi2021 : program and the book of abstracts; June 21-25",
title = "Repurposing of antiparasitic drugs for Candidate SARS-CoV-2 Main Protease Inhibitors by combined in silico Method",
volume = "43",
number = "1",
pages = "111",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11016"
}

Senćanski, M., Milićević, J. S., Perović, V.,& Glišić, S.. (2021). Repurposing of antiparasitic drugs for Candidate SARS-CoV-2 Main Protease Inhibitors by combined in silico Method. in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2021 : program and the book of abstracts; June 21-25
Department of Biology and Ecology : Faculty of Sciences University of Novi Sad., 43(1), 111.
https://hdl.handle.net/21.15107/rcub_vinar_11016

Senćanski M, Milićević JS, Perović V, Glišić S. Repurposing of antiparasitic drugs for Candidate SARS-CoV-2 Main Protease Inhibitors by combined in silico Method. in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2021 : program and the book of abstracts; June 21-25. 2021;43(1):111.
https://hdl.handle.net/21.15107/rcub_vinar_11016 .

Senćanski, Milan, Milićević, Jelena S., Perović, Vladimir, Glišić, Sanja, "Repurposing of antiparasitic drugs for Candidate SARS-CoV-2 Main Protease Inhibitors by combined in silico Method" in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2021 : program and the book of abstracts; June 21-25, 43, no. 1 (2021):111,
https://hdl.handle.net/21.15107/rcub_vinar_11016 .

TY  - JOUR
AU  - Senćanski, Milan V.
AU  - Perović, Vladimir R.
AU  - Pajović, Snežana B.
AU  - Adžić, Miroslav
AU  - Paessler, Slobodan
AU  - Glišić, Sanja
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9611
AB  - The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing. © 2020 by the authors.
T2  - Molecules
T1  - Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method
VL  - 25
IS  - 17
DO  - 10.3390/molecules25173830
ER  - 

@article{
author = "Senćanski, Milan V. and Perović, Vladimir R. and Pajović, Snežana B. and Adžić, Miroslav and Paessler, Slobodan and Glišić, Sanja",
year = "2020",
abstract = "The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing. © 2020 by the authors.",
journal = "Molecules",
title = "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method",
volume = "25",
number = "17",
doi = "10.3390/molecules25173830"
}

Senćanski, M. V., Perović, V. R., Pajović, S. B., Adžić, M., Paessler, S.,& Glišić, S.. (2020). Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method. in Molecules, 25(17).
https://doi.org/10.3390/molecules25173830

Senćanski MV, Perović VR, Pajović SB, Adžić M, Paessler S, Glišić S. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method. in Molecules. 2020;25(17).
doi:10.3390/molecules25173830 .

Senćanski, Milan V., Perović, Vladimir R., Pajović, Snežana B., Adžić, Miroslav, Paessler, Slobodan, Glišić, Sanja, "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method" in Molecules, 25, no. 17 (2020),
https://doi.org/10.3390/molecules25173830 . .

TY  - JOUR
AU  - Matejin, Stanislava
AU  - Bukreyeva, Natalya
AU  - Radošević, Draginja
AU  - Senćanski, Milan V.
AU  - Mantlo, Emily
AU  - Veljković, Veljko
AU  - Glišić, Sanja
AU  - Paessler, Slobodan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9036
AB  - Background: Due to the limitations of current antiviral therapies because of drug resistance and the emergence of new circulating viral strains, novel effective antivirals are urgently needed. Results of the previous drug repurposing by virtual screening of DrugBank revealed the anticholinergic drug cycrimine as a possible inhibitor of the influenza virus infection. Methods: In this study we examined the potential antiviral activity of cycrimine in vitro. Results: The experimental results showed the anti-influenza activity of cycrimine against two different influenza A subtypes in cell culture. Conclusions: The findings of this study suggest cycrimine as a potential therapeutic agent for influenza. ©2019 International Medical Press.
T2  - Antiviral Therapy
T1  - In vitro anti-influenza activity of in silico repurposed candidate drug Cycrimine
VL  - 24
IS  - 8
SP  - 589
EP  - 593
DO  - 10.3851/IMP3348
ER  - 

@article{
author = "Matejin, Stanislava and Bukreyeva, Natalya and Radošević, Draginja and Senćanski, Milan V. and Mantlo, Emily and Veljković, Veljko and Glišić, Sanja and Paessler, Slobodan",
year = "2020",
abstract = "Background: Due to the limitations of current antiviral therapies because of drug resistance and the emergence of new circulating viral strains, novel effective antivirals are urgently needed. Results of the previous drug repurposing by virtual screening of DrugBank revealed the anticholinergic drug cycrimine as a possible inhibitor of the influenza virus infection. Methods: In this study we examined the potential antiviral activity of cycrimine in vitro. Results: The experimental results showed the anti-influenza activity of cycrimine against two different influenza A subtypes in cell culture. Conclusions: The findings of this study suggest cycrimine as a potential therapeutic agent for influenza. ©2019 International Medical Press.",
journal = "Antiviral Therapy",
title = "In vitro anti-influenza activity of in silico repurposed candidate drug Cycrimine",
volume = "24",
number = "8",
pages = "589-593",
doi = "10.3851/IMP3348"
}

Matejin, S., Bukreyeva, N., Radošević, D., Senćanski, M. V., Mantlo, E., Veljković, V., Glišić, S.,& Paessler, S.. (2020). In vitro anti-influenza activity of in silico repurposed candidate drug Cycrimine. in Antiviral Therapy, 24(8), 589-593.
https://doi.org/10.3851/IMP3348

Matejin S, Bukreyeva N, Radošević D, Senćanski MV, Mantlo E, Veljković V, Glišić S, Paessler S. In vitro anti-influenza activity of in silico repurposed candidate drug Cycrimine. in Antiviral Therapy. 2020;24(8):589-593.
doi:10.3851/IMP3348 .

Matejin, Stanislava, Bukreyeva, Natalya, Radošević, Draginja, Senćanski, Milan V., Mantlo, Emily, Veljković, Veljko, Glišić, Sanja, Paessler, Slobodan, "In vitro anti-influenza activity of in silico repurposed candidate drug Cycrimine" in Antiviral Therapy, 24, no. 8 (2020):589-593,
https://doi.org/10.3851/IMP3348 . .

TY  - CHAP
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9689
AB  - The hepatitis C virus (HCV) infection is a major and rising global health problem, affecting more than 71 million people worldwide. HCV is connected with several hepatic and extrahepatic disorders, containing several malignancies. Improved HCV detection with combined simple, well-tolerated treatments could reduce the need for liver transplantation and HCV related mortality. The latest therapeutic advances might convert chronic HCV into a routinely treatable disease. The introduction of direct-acting antivirals (DAAs) has improved efficacy and tolerance of treatments with high cure rates. DAAs target specific nonstructural proteins of the HCV with consequential interference with viral replication and consequently infection. The majority of the FDA approved drugs for HCV and those pending approval are small molecule drugs, especially those that utilize the viral inhibitor mechanisms of action and favor the HCV nonstructural proteins as their targets. Therefore, DAAs represent the most promising anti-HCV drugs that carry the least risk of drug failure during clinical trials. NS3/4a protease inhibitors have become the basis for HCV treatment as most new therapies contain an inhibitor from this class. It is reported that the approach for combating chronic viral infections is best achieved by a combination of several strategies, by means of inhibiting several targets. Moreover, the best promising strategy for fighting HCV is most similar to the anti-HIV therapy. A literature review was conducted to identify published clinical trial results regarding DAA combination therapy with third generation NS3/4a protease inhibitors. Detailed attention is given to the chemistry of the approved NS3/4a drugs and candidate therapeutics in the advanced stages of development. In this regard, a review of key drug design and organic synthesis stages is presented for anti-NS3/4A DAAs. © 2020 Bentham Science Publishers. All rights reserved.
T2  - Frontiers in Clinical Drug Research - Anti Infectives
T1  - Direct-acting antiviral drugs for treatment of hepatitis C virus infection-clinical trials data and chemistry of NS3/4A protease inhibitors
VL  - 6
IS  - 1
SP  - 1
EP  - 48
DO  - 10.2174/9789811425745120060001
ER  - 

@inbook{
author = "Senćanski, Milan V. and Glišić, Sanja",
year = "2020",
abstract = "The hepatitis C virus (HCV) infection is a major and rising global health problem, affecting more than 71 million people worldwide. HCV is connected with several hepatic and extrahepatic disorders, containing several malignancies. Improved HCV detection with combined simple, well-tolerated treatments could reduce the need for liver transplantation and HCV related mortality. The latest therapeutic advances might convert chronic HCV into a routinely treatable disease. The introduction of direct-acting antivirals (DAAs) has improved efficacy and tolerance of treatments with high cure rates. DAAs target specific nonstructural proteins of the HCV with consequential interference with viral replication and consequently infection. The majority of the FDA approved drugs for HCV and those pending approval are small molecule drugs, especially those that utilize the viral inhibitor mechanisms of action and favor the HCV nonstructural proteins as their targets. Therefore, DAAs represent the most promising anti-HCV drugs that carry the least risk of drug failure during clinical trials. NS3/4a protease inhibitors have become the basis for HCV treatment as most new therapies contain an inhibitor from this class. It is reported that the approach for combating chronic viral infections is best achieved by a combination of several strategies, by means of inhibiting several targets. Moreover, the best promising strategy for fighting HCV is most similar to the anti-HIV therapy. A literature review was conducted to identify published clinical trial results regarding DAA combination therapy with third generation NS3/4a protease inhibitors. Detailed attention is given to the chemistry of the approved NS3/4a drugs and candidate therapeutics in the advanced stages of development. In this regard, a review of key drug design and organic synthesis stages is presented for anti-NS3/4A DAAs. © 2020 Bentham Science Publishers. All rights reserved.",
journal = "Frontiers in Clinical Drug Research - Anti Infectives",
booktitle = "Direct-acting antiviral drugs for treatment of hepatitis C virus infection-clinical trials data and chemistry of NS3/4A protease inhibitors",
volume = "6",
number = "1",
pages = "1-48",
doi = "10.2174/9789811425745120060001"
}

Senćanski, M. V.,& Glišić, S.. (2020). Direct-acting antiviral drugs for treatment of hepatitis C virus infection-clinical trials data and chemistry of NS3/4A protease inhibitors. in Frontiers in Clinical Drug Research - Anti Infectives, 6(1), 1-48.
https://doi.org/10.2174/9789811425745120060001

Senćanski MV, Glišić S. Direct-acting antiviral drugs for treatment of hepatitis C virus infection-clinical trials data and chemistry of NS3/4A protease inhibitors. in Frontiers in Clinical Drug Research - Anti Infectives. 2020;6(1):1-48.
doi:10.2174/9789811425745120060001 .

Senćanski, Milan V., Glišić, Sanja, "Direct-acting antiviral drugs for treatment of hepatitis C virus infection-clinical trials data and chemistry of NS3/4A protease inhibitors" in Frontiers in Clinical Drug Research - Anti Infectives, 6, no. 1 (2020):1-48,
https://doi.org/10.2174/9789811425745120060001 . .

TY  - JOUR
AU  - Glišić, Sanja
AU  - Perović, Vladimir R.
AU  - Senćanski, Milan V.
AU  - Paessler, Slobodan
AU  - Veljković, Veljko
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9723
AB  - The Bacillus Calmette–Guerin vaccine is still widely used in the developing world. The vaccination prevents infant death not only from tuberculosis but also from unrelated infectious agents, especially respiratory tract infections and neonatal sepsis. It is proposed that these off-target protective effects of the BCG vaccine are mediated by the general long-term boosting of innate immune mechanisms, also termed “trained innate immunity”. Recent studies indicate that both COVID-19 incidence and total deaths are strongly associated with the presence or absence of national mandatory BCG vaccination programs and encourage the initiation of several clinical studies with the expectation that revaccination with BCG could reduce the incidence and severity of COVID-19. Here, presented results from the bioinformatics analysis of the Mycobacterium bovis (strain BCG/Pasteur 1173P2) proteome suggests four immunodominant antigens that could induce an immune response against SARS-CoV-2.
T2  - Journal of Proteome Research
T2  - Journal of Proteome ResearchJ. Proteome Res.
T1  - Biological Rationale for the Repurposing of BCG Vaccine against SARS-CoV-2
VL  - 19
IS  - 11
SP  - 4649
EP  - 4654
DO  - 10.1021/acs.jproteome.0c00410
ER  - 

@article{
author = "Glišić, Sanja and Perović, Vladimir R. and Senćanski, Milan V. and Paessler, Slobodan and Veljković, Veljko",
year = "2020",
abstract = "The Bacillus Calmette–Guerin vaccine is still widely used in the developing world. The vaccination prevents infant death not only from tuberculosis but also from unrelated infectious agents, especially respiratory tract infections and neonatal sepsis. It is proposed that these off-target protective effects of the BCG vaccine are mediated by the general long-term boosting of innate immune mechanisms, also termed “trained innate immunity”. Recent studies indicate that both COVID-19 incidence and total deaths are strongly associated with the presence or absence of national mandatory BCG vaccination programs and encourage the initiation of several clinical studies with the expectation that revaccination with BCG could reduce the incidence and severity of COVID-19. Here, presented results from the bioinformatics analysis of the Mycobacterium bovis (strain BCG/Pasteur 1173P2) proteome suggests four immunodominant antigens that could induce an immune response against SARS-CoV-2.",
journal = "Journal of Proteome Research, Journal of Proteome ResearchJ. Proteome Res.",
title = "Biological Rationale for the Repurposing of BCG Vaccine against SARS-CoV-2",
volume = "19",
number = "11",
pages = "4649-4654",
doi = "10.1021/acs.jproteome.0c00410"
}

Glišić, S., Perović, V. R., Senćanski, M. V., Paessler, S.,& Veljković, V.. (2020). Biological Rationale for the Repurposing of BCG Vaccine against SARS-CoV-2. in Journal of Proteome Research, 19(11), 4649-4654.
https://doi.org/10.1021/acs.jproteome.0c00410

Glišić S, Perović VR, Senćanski MV, Paessler S, Veljković V. Biological Rationale for the Repurposing of BCG Vaccine against SARS-CoV-2. in Journal of Proteome Research. 2020;19(11):4649-4654.
doi:10.1021/acs.jproteome.0c00410 .

Glišić, Sanja, Perović, Vladimir R., Senćanski, Milan V., Paessler, Slobodan, Veljković, Veljko, "Biological Rationale for the Repurposing of BCG Vaccine against SARS-CoV-2" in Journal of Proteome Research, 19, no. 11 (2020):4649-4654,
https://doi.org/10.1021/acs.jproteome.0c00410 . .

TY  - JOUR
AU  - Stevanović, Strahinja
AU  - Senćanski, Milan V.
AU  - Danel, Mathieu
AU  - Menendez, Christophe
AU  - Belguedj, Roumaissa
AU  - Bouraiou, Abdelmalek
AU  - Nikolić, Katarina M.
AU  - Cojean, Sandrine
AU  - Loiseau, Philippe Marie
AU  - Glišić, Sanja
AU  - Baltas, Michel
AU  - García-Sosa, Alfonso T.
PY  - 2019
UR  - https://www.mdpi.com/1420-3049/24/7/1282
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8137
AB  - Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. This study describes the synthesis of a series of novel oxadiazoles and indolizine-containing compounds. The compounds were screened in silico using an EIIP/AQVN filter followed by ligand-based virtual screening and molecular docking to parasite arginase. Top hits were further screened versus human arginase and finally against an anti-target battery to tag their possible interactions with proteins essential for the metabolism and clearance of many substances. Eight candidate compounds were selected for further experimental testing. The results show measurable in vitro anti-leishmanial activity for three compounds. One compound with an IC50 value of 2.18 µM on Leishmania donovani intramacrophage amastigotes is clearly better positioned than the others as an interesting molecular template for further development of new anti-leishmanial agents.
T2  - Molecules
T1  - Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets
VL  - 24
IS  - 7
SP  - 1282
DO  - 10.3390/molecules24071282
ER  - 

@article{
author = "Stevanović, Strahinja and Senćanski, Milan V. and Danel, Mathieu and Menendez, Christophe and Belguedj, Roumaissa and Bouraiou, Abdelmalek and Nikolić, Katarina M. and Cojean, Sandrine and Loiseau, Philippe Marie and Glišić, Sanja and Baltas, Michel and García-Sosa, Alfonso T.",
year = "2019",
abstract = "Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. This study describes the synthesis of a series of novel oxadiazoles and indolizine-containing compounds. The compounds were screened in silico using an EIIP/AQVN filter followed by ligand-based virtual screening and molecular docking to parasite arginase. Top hits were further screened versus human arginase and finally against an anti-target battery to tag their possible interactions with proteins essential for the metabolism and clearance of many substances. Eight candidate compounds were selected for further experimental testing. The results show measurable in vitro anti-leishmanial activity for three compounds. One compound with an IC50 value of 2.18 µM on Leishmania donovani intramacrophage amastigotes is clearly better positioned than the others as an interesting molecular template for further development of new anti-leishmanial agents.",
journal = "Molecules",
title = "Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets",
volume = "24",
number = "7",
pages = "1282",
doi = "10.3390/molecules24071282"
}

Stevanović, S., Senćanski, M. V., Danel, M., Menendez, C., Belguedj, R., Bouraiou, A., Nikolić, K. M., Cojean, S., Loiseau, P. M., Glišić, S., Baltas, M.,& García-Sosa, A. T.. (2019). Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets. in Molecules, 24(7), 1282.
https://doi.org/10.3390/molecules24071282

Stevanović S, Senćanski MV, Danel M, Menendez C, Belguedj R, Bouraiou A, Nikolić KM, Cojean S, Loiseau PM, Glišić S, Baltas M, García-Sosa AT. Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets. in Molecules. 2019;24(7):1282.
doi:10.3390/molecules24071282 .

Stevanović, Strahinja, Senćanski, Milan V., Danel, Mathieu, Menendez, Christophe, Belguedj, Roumaissa, Bouraiou, Abdelmalek, Nikolić, Katarina M., Cojean, Sandrine, Loiseau, Philippe Marie, Glišić, Sanja, Baltas, Michel, García-Sosa, Alfonso T., "Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets" in Molecules, 24, no. 7 (2019):1282,
https://doi.org/10.3390/molecules24071282 . .

TY  - JOUR
AU  - Radošević, Draginja
AU  - Senćanski, Milan V.
AU  - Perović, Vladimir R.
AU  - Veljković, Nevena V.
AU  - Prljić, Jelena
AU  - Veljković, Veljko
AU  - Mantlo, Emily
AU  - Bukreyeva, Natalya
AU  - Paessler, Slobodan
AU  - Glišić, Sanja
PY  - 2019
UR  - https://www.frontiersin.org/article/10.3389/fcimb.2019.00067/full
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8163
AB  - Influenza A virus (IAV) matrix protein 2 (M2), an ion channel, is crucial for virus infection, and therefore, an important anti-influenza drug target. Adamantanes, also known as M2 channel blockers, are one of the two classes of Food and Drug Administration-approved anti-influenza drugs, although their use was discontinued due to prevalent drug resistance. Fast emergence of resistance to current anti-influenza drugs have raised an urgent need for developing new anti-influenza drugs against resistant forms of circulating viruses. Here we propose a simple theoretical criterion for fast virtual screening of molecular libraries for candidate anti-influenza ion channel inhibitors both for wild type and adamantane-resistant influenza A viruses. After in silico screening of drug space using the EIIP/AQVN filter and further filtering of drugs by ligand based virtual screening and molecular docking we propose the best candidate drugs as potential dual inhibitors of wild type and adamantane-resistant influenza A viruses. Finally, guanethidine, the best ranked drug selected from ligand-based virtual screening, was experimentally tested. The experimental results show measurable anti-influenza activity of guanethidine in cell culture. © 2019 Radosevic, Sencanski, Perovic, Veljkovic, Prljic, Veljkovic, Mantlo, Bukreyeva, Paessler and Glisic.
T2  - Frontiers in Cellular and Infection Microbiology
T1  - Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors
VL  - 9
SP  - 67
DO  - 10.3389/fcimb.2019.00067
ER  - 

@article{
author = "Radošević, Draginja and Senćanski, Milan V. and Perović, Vladimir R. and Veljković, Nevena V. and Prljić, Jelena and Veljković, Veljko and Mantlo, Emily and Bukreyeva, Natalya and Paessler, Slobodan and Glišić, Sanja",
year = "2019",
abstract = "Influenza A virus (IAV) matrix protein 2 (M2), an ion channel, is crucial for virus infection, and therefore, an important anti-influenza drug target. Adamantanes, also known as M2 channel blockers, are one of the two classes of Food and Drug Administration-approved anti-influenza drugs, although their use was discontinued due to prevalent drug resistance. Fast emergence of resistance to current anti-influenza drugs have raised an urgent need for developing new anti-influenza drugs against resistant forms of circulating viruses. Here we propose a simple theoretical criterion for fast virtual screening of molecular libraries for candidate anti-influenza ion channel inhibitors both for wild type and adamantane-resistant influenza A viruses. After in silico screening of drug space using the EIIP/AQVN filter and further filtering of drugs by ligand based virtual screening and molecular docking we propose the best candidate drugs as potential dual inhibitors of wild type and adamantane-resistant influenza A viruses. Finally, guanethidine, the best ranked drug selected from ligand-based virtual screening, was experimentally tested. The experimental results show measurable anti-influenza activity of guanethidine in cell culture. © 2019 Radosevic, Sencanski, Perovic, Veljkovic, Prljic, Veljkovic, Mantlo, Bukreyeva, Paessler and Glisic.",
journal = "Frontiers in Cellular and Infection Microbiology",
title = "Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors",
volume = "9",
pages = "67",
doi = "10.3389/fcimb.2019.00067"
}

Radošević, D., Senćanski, M. V., Perović, V. R., Veljković, N. V., Prljić, J., Veljković, V., Mantlo, E., Bukreyeva, N., Paessler, S.,& Glišić, S.. (2019). Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors. in Frontiers in Cellular and Infection Microbiology, 9, 67.
https://doi.org/10.3389/fcimb.2019.00067

Radošević D, Senćanski MV, Perović VR, Veljković NV, Prljić J, Veljković V, Mantlo E, Bukreyeva N, Paessler S, Glišić S. Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors. in Frontiers in Cellular and Infection Microbiology. 2019;9:67.
doi:10.3389/fcimb.2019.00067 .

Radošević, Draginja, Senćanski, Milan V., Perović, Vladimir R., Veljković, Nevena V., Prljić, Jelena, Veljković, Veljko, Mantlo, Emily, Bukreyeva, Natalya, Paessler, Slobodan, Glišić, Sanja, "Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors" in Frontiers in Cellular and Infection Microbiology, 9 (2019):67,
https://doi.org/10.3389/fcimb.2019.00067 . .

TY  - JOUR
AU  - Susec, Maja
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
AU  - Veljković, Nevena V.
AU  - Pedersen, Christina
AU  - Drinovec, Luka
AU  - Stojan, Jurij
AU  - Nøhr, Jane
AU  - Vrecl, Milka
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8490
AB  - This study aimed to functionally characterize β2-adrenergic (β2AR) and insulin receptor (IR) heteromers in regard to β-arrestin 2 (βarr2) recruitment and cAMP signaling and to examine the involvement of the cytoplasmic portion of the IR β chain in heteromerization with β2AR. Evidence for β2AR:IR:βarr2 complex formation and the specificity of the IR:βarr2 interaction was first provided by bioinfomatics analysis. Receptor-heteromer investigation technology (HIT) then provided functional evidence of β2AR:IR heterodimerization by showing isoproterenol-induced but not insulin-induced GFP2-βarr2 recruitment to the β2AR:IR complex; the IR:βarr2 interaction was found to only be constitutive. The constitutive IR:βarr2 BRET signal (BRETconst) was significantly smaller in cells coexpressing IR-RLuc8 and a GFP2-βarr2 1–185 mutant lacking the proposed IR binding domain. β2AR:IR heteromerization also influenced the pharmacological phenotype of β2AR, i.e., its efficacy in recruiting βarr2 and activating cAMP signaling. Evidence suggesting involvement of the cytoplasmic portion of the IR β chain in the interaction with β2AR was provided by BRET2 saturation and HIT assays using an IR 1–1271 stop mutant lacking the IR C-terminal tail region. For the complex consisting of IR 1–1271–RLuc8:β2AR-GFP2, saturation was not reached, most likely reflecting random collisions between IR 1–1271 and β2AR. Furthermore, in the HIT assay, no substantial agonist-induced increase in the BRET2 signal was detected that would be indicative of βarr2 recruitment to the IR 1–1271:β2AR heteromer. Complementary 3D visualization of β2AR:IR provided supporting evidence for stability of the heterotetramer complex and identified amino acid residues involved in β2AR:IR heteromerization. © 2019
T2  - Neuropharmacology
T1  - Functional characterization of β2-adrenergic and insulin receptor heteromers
VL  - 152
SP  - 78
EP  - 89
DO  - 10.1016/j.neuropharm.2019.01.025
ER  - 

@article{
author = "Susec, Maja and Senćanski, Milan V. and Glišić, Sanja and Veljković, Nevena V. and Pedersen, Christina and Drinovec, Luka and Stojan, Jurij and Nøhr, Jane and Vrecl, Milka",
year = "2019",
abstract = "This study aimed to functionally characterize β2-adrenergic (β2AR) and insulin receptor (IR) heteromers in regard to β-arrestin 2 (βarr2) recruitment and cAMP signaling and to examine the involvement of the cytoplasmic portion of the IR β chain in heteromerization with β2AR. Evidence for β2AR:IR:βarr2 complex formation and the specificity of the IR:βarr2 interaction was first provided by bioinfomatics analysis. Receptor-heteromer investigation technology (HIT) then provided functional evidence of β2AR:IR heterodimerization by showing isoproterenol-induced but not insulin-induced GFP2-βarr2 recruitment to the β2AR:IR complex; the IR:βarr2 interaction was found to only be constitutive. The constitutive IR:βarr2 BRET signal (BRETconst) was significantly smaller in cells coexpressing IR-RLuc8 and a GFP2-βarr2 1–185 mutant lacking the proposed IR binding domain. β2AR:IR heteromerization also influenced the pharmacological phenotype of β2AR, i.e., its efficacy in recruiting βarr2 and activating cAMP signaling. Evidence suggesting involvement of the cytoplasmic portion of the IR β chain in the interaction with β2AR was provided by BRET2 saturation and HIT assays using an IR 1–1271 stop mutant lacking the IR C-terminal tail region. For the complex consisting of IR 1–1271–RLuc8:β2AR-GFP2, saturation was not reached, most likely reflecting random collisions between IR 1–1271 and β2AR. Furthermore, in the HIT assay, no substantial agonist-induced increase in the BRET2 signal was detected that would be indicative of βarr2 recruitment to the IR 1–1271:β2AR heteromer. Complementary 3D visualization of β2AR:IR provided supporting evidence for stability of the heterotetramer complex and identified amino acid residues involved in β2AR:IR heteromerization. © 2019",
journal = "Neuropharmacology",
title = "Functional characterization of β2-adrenergic and insulin receptor heteromers",
volume = "152",
pages = "78-89",
doi = "10.1016/j.neuropharm.2019.01.025"
}

Susec, M., Senćanski, M. V., Glišić, S., Veljković, N. V., Pedersen, C., Drinovec, L., Stojan, J., Nøhr, J.,& Vrecl, M.. (2019). Functional characterization of β2-adrenergic and insulin receptor heteromers. in Neuropharmacology, 152, 78-89.
https://doi.org/10.1016/j.neuropharm.2019.01.025

Susec M, Senćanski MV, Glišić S, Veljković NV, Pedersen C, Drinovec L, Stojan J, Nøhr J, Vrecl M. Functional characterization of β2-adrenergic and insulin receptor heteromers. in Neuropharmacology. 2019;152:78-89.
doi:10.1016/j.neuropharm.2019.01.025 .

Susec, Maja, Senćanski, Milan V., Glišić, Sanja, Veljković, Nevena V., Pedersen, Christina, Drinovec, Luka, Stojan, Jurij, Nøhr, Jane, Vrecl, Milka, "Functional characterization of β2-adrenergic and insulin receptor heteromers" in Neuropharmacology, 152 (2019):78-89,
https://doi.org/10.1016/j.neuropharm.2019.01.025 . .

TY  - JOUR
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
AU  - Šnajder, Marko
AU  - Veljković, Nevena V.
AU  - Poklar Ulrih, Nataša
AU  - Mavri, Janez
AU  - Vrecl, Milka
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8648
AB  - This study aimed to design and functionally characterize peptide mimetics of the nanobody (Nb) related to the β2-adrenergic receptor (β2-AR) (nanobody-derived peptide, NDP). We postulated that the computationally derived and optimized complementarity-determining region 3 (CDR3) of Nb is sufficient for its interaction with receptor. Sequence-related Nb-families preferring the agonist-bound active conformation of β2-AR were analysed using the informational spectrum method (ISM) and β2-AR:NDP complexes studied using protein-peptide docking and molecular dynamics (MD) simulations in conjunction with metadynamics calculations of free energy binding. The selected NDP of Nb71, designated P3, was 17 amino acids long and included CDR3. Metadynamics calculations yielded a binding free energy for the β2-AR:P3 complex of ΔG = (−7.23 ± 0.04) kcal/mol, or a Kd of (7.9 ± 0.5) μM, for T = 310 K. In vitro circular dichroism (CD) spectropolarimetry and microscale thermophoresis (MST) data provided additional evidence for P3 interaction with agonist-activated β2-AR, which displayed ~10-fold higher affinity for P3 than the unstimulated receptor (MST-derived EC50 of 3.57 µM vs. 58.22 µM), while its ability to inhibit the agonist-induced interaction of β2-AR with β-arrestin 2 was less evident. In summary, theoretical and experimental evidence indicated that P3 preferentially binds agonist-activated β2-AR. © 2019, The Author(s).
T2  - Scientific Reports
T1  - Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)
VL  - 9
IS  - 1
SP  - 16555
DO  - 10.1038/s41598-019-52934-8
ER  - 

@article{
author = "Senćanski, Milan V. and Glišić, Sanja and Šnajder, Marko and Veljković, Nevena V. and Poklar Ulrih, Nataša and Mavri, Janez and Vrecl, Milka",
year = "2019",
abstract = "This study aimed to design and functionally characterize peptide mimetics of the nanobody (Nb) related to the β2-adrenergic receptor (β2-AR) (nanobody-derived peptide, NDP). We postulated that the computationally derived and optimized complementarity-determining region 3 (CDR3) of Nb is sufficient for its interaction with receptor. Sequence-related Nb-families preferring the agonist-bound active conformation of β2-AR were analysed using the informational spectrum method (ISM) and β2-AR:NDP complexes studied using protein-peptide docking and molecular dynamics (MD) simulations in conjunction with metadynamics calculations of free energy binding. The selected NDP of Nb71, designated P3, was 17 amino acids long and included CDR3. Metadynamics calculations yielded a binding free energy for the β2-AR:P3 complex of ΔG = (−7.23 ± 0.04) kcal/mol, or a Kd of (7.9 ± 0.5) μM, for T = 310 K. In vitro circular dichroism (CD) spectropolarimetry and microscale thermophoresis (MST) data provided additional evidence for P3 interaction with agonist-activated β2-AR, which displayed ~10-fold higher affinity for P3 than the unstimulated receptor (MST-derived EC50 of 3.57 µM vs. 58.22 µM), while its ability to inhibit the agonist-induced interaction of β2-AR with β-arrestin 2 was less evident. In summary, theoretical and experimental evidence indicated that P3 preferentially binds agonist-activated β2-AR. © 2019, The Author(s).",
journal = "Scientific Reports",
title = "Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)",
volume = "9",
number = "1",
pages = "16555",
doi = "10.1038/s41598-019-52934-8"
}

Senćanski, M. V., Glišić, S., Šnajder, M., Veljković, N. V., Poklar Ulrih, N., Mavri, J.,& Vrecl, M.. (2019). Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR). in Scientific Reports, 9(1), 16555.
https://doi.org/10.1038/s41598-019-52934-8

Senćanski MV, Glišić S, Šnajder M, Veljković NV, Poklar Ulrih N, Mavri J, Vrecl M. Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR). in Scientific Reports. 2019;9(1):16555.
doi:10.1038/s41598-019-52934-8 .

Senćanski, Milan V., Glišić, Sanja, Šnajder, Marko, Veljković, Nevena V., Poklar Ulrih, Nataša, Mavri, Janez, Vrecl, Milka, "Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)" in Scientific Reports, 9, no. 1 (2019):16555,
https://doi.org/10.1038/s41598-019-52934-8 . .

TY  - JOUR
AU  - Jovanović, Mirna
AU  - Zhukovsky, Daniil
AU  - Podolski-Renić, Ana
AU  - Domračeva, Ilona
AU  - Žalubovskis, Raivis
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
AU  - Sharoyko, Vladimir
AU  - Tennikova, Tatiana
AU  - Dar'in, Dmitry
AU  - Pešić, Milica
AU  - Krasavin, Mikhail
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8532
AB  - A series of peptidomimetic compounds incorporating an electrophilic moiety was synthesized using the Ugi reaction. These compounds (termed the Ugi Michael acceptors or UMAs) were designed to target the selenocysteine catalytic residue of thioredoxin reductase 1 (TrxR1), a promising cancer target. The compounds were assessed for their potential to inhibit TrxR1 using human neuroblastoma (SH-SY5Y) cell lysate. Based on this initial screening, six compounds were selected for testing against recombinant rat TrxR1 and in the insulin assay to reveal low-micromolar to submicromolar potency of these inhibitors. The same frontrunner compounds were evaluated for their ability to exert antiproliferative activity and induce cell death and this activity was compared to the UMA effects on the levels of reactive oxygen and nitrogen species (RONS). Collectively, the UMA compounds class presented itself as a rich source of leads for TrxR1 inhibitor discovery for anticancer application. Compound 7 (DVD-445) was nominated a lead for further optimization. © 2019 Elsevier Masson SAS
T2  - European Journal of Medicinal Chemistry
T1  - Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy
VL  - 181
SP  - 111580
DO  - 10.1016/j.ejmech.2019.111580
ER  - 

@article{
author = "Jovanović, Mirna and Zhukovsky, Daniil and Podolski-Renić, Ana and Domračeva, Ilona and Žalubovskis, Raivis and Senćanski, Milan V. and Glišić, Sanja and Sharoyko, Vladimir and Tennikova, Tatiana and Dar'in, Dmitry and Pešić, Milica and Krasavin, Mikhail",
year = "2019",
abstract = "A series of peptidomimetic compounds incorporating an electrophilic moiety was synthesized using the Ugi reaction. These compounds (termed the Ugi Michael acceptors or UMAs) were designed to target the selenocysteine catalytic residue of thioredoxin reductase 1 (TrxR1), a promising cancer target. The compounds were assessed for their potential to inhibit TrxR1 using human neuroblastoma (SH-SY5Y) cell lysate. Based on this initial screening, six compounds were selected for testing against recombinant rat TrxR1 and in the insulin assay to reveal low-micromolar to submicromolar potency of these inhibitors. The same frontrunner compounds were evaluated for their ability to exert antiproliferative activity and induce cell death and this activity was compared to the UMA effects on the levels of reactive oxygen and nitrogen species (RONS). Collectively, the UMA compounds class presented itself as a rich source of leads for TrxR1 inhibitor discovery for anticancer application. Compound 7 (DVD-445) was nominated a lead for further optimization. © 2019 Elsevier Masson SAS",
journal = "European Journal of Medicinal Chemistry",
title = "Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy",
volume = "181",
pages = "111580",
doi = "10.1016/j.ejmech.2019.111580"
}

Jovanović, M., Zhukovsky, D., Podolski-Renić, A., Domračeva, I., Žalubovskis, R., Senćanski, M. V., Glišić, S., Sharoyko, V., Tennikova, T., Dar'in, D., Pešić, M.,& Krasavin, M.. (2019). Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy. in European Journal of Medicinal Chemistry, 181, 111580.
https://doi.org/10.1016/j.ejmech.2019.111580

Jovanović M, Zhukovsky D, Podolski-Renić A, Domračeva I, Žalubovskis R, Senćanski MV, Glišić S, Sharoyko V, Tennikova T, Dar'in D, Pešić M, Krasavin M. Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy. in European Journal of Medicinal Chemistry. 2019;181:111580.
doi:10.1016/j.ejmech.2019.111580 .

Jovanović, Mirna, Zhukovsky, Daniil, Podolski-Renić, Ana, Domračeva, Ilona, Žalubovskis, Raivis, Senćanski, Milan V., Glišić, Sanja, Sharoyko, Vladimir, Tennikova, Tatiana, Dar'in, Dmitry, Pešić, Milica, Krasavin, Mikhail, "Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy" in European Journal of Medicinal Chemistry, 181 (2019):111580,
https://doi.org/10.1016/j.ejmech.2019.111580 . .

TY  - JOUR
AU  - Paessler, Slobodan
AU  - Huang, Cheng
AU  - Senćanski, Milan V.
AU  - Veljković, Nevena V.
AU  - Perović, Vladimir R.
AU  - Glišić, Sanja
AU  - Veljković, Veljko
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7695
AB  - The Ebola virus outbreak in West Africa 2015 and Congo 2017, point out an urgent need for development of drugs against this important pathogen. Previously, by repurposing virtual screening of 6438 drugs from DrugBank, ibuprofen was selected as a possible inhibitor of the Ebola virus infection. The results of an additional docking analysis as well as experimental results showing measurable anti-Ebola effect of ibuprofen in cell culture suggest ibuprofen as a promising molecular template for the development of drugs for treatment of the infection by Ebola virus.
T2  - Frontiers in Bioscience - Landmark
T1  - Ibuprofen as a template molecule for drug design against Ebola virus
VL  - 23
IS  - 5
SP  - 947
EP  - 953
UR  - https://hdl.handle.net/21.15107/rcub_vinar_7695
ER  - 

@article{
author = "Paessler, Slobodan and Huang, Cheng and Senćanski, Milan V. and Veljković, Nevena V. and Perović, Vladimir R. and Glišić, Sanja and Veljković, Veljko",
year = "2018",
abstract = "The Ebola virus outbreak in West Africa 2015 and Congo 2017, point out an urgent need for development of drugs against this important pathogen. Previously, by repurposing virtual screening of 6438 drugs from DrugBank, ibuprofen was selected as a possible inhibitor of the Ebola virus infection. The results of an additional docking analysis as well as experimental results showing measurable anti-Ebola effect of ibuprofen in cell culture suggest ibuprofen as a promising molecular template for the development of drugs for treatment of the infection by Ebola virus.",
journal = "Frontiers in Bioscience - Landmark",
title = "Ibuprofen as a template molecule for drug design against Ebola virus",
volume = "23",
number = "5",
pages = "947-953",
url = "https://hdl.handle.net/21.15107/rcub_vinar_7695"
}

Paessler, S., Huang, C., Senćanski, M. V., Veljković, N. V., Perović, V. R., Glišić, S.,& Veljković, V.. (2018). Ibuprofen as a template molecule for drug design against Ebola virus. in Frontiers in Bioscience - Landmark, 23(5), 947-953.
https://hdl.handle.net/21.15107/rcub_vinar_7695

Paessler S, Huang C, Senćanski MV, Veljković NV, Perović VR, Glišić S, Veljković V. Ibuprofen as a template molecule for drug design against Ebola virus. in Frontiers in Bioscience - Landmark. 2018;23(5):947-953.
https://hdl.handle.net/21.15107/rcub_vinar_7695 .

Paessler, Slobodan, Huang, Cheng, Senćanski, Milan V., Veljković, Nevena V., Perović, Vladimir R., Glišić, Sanja, Veljković, Veljko, "Ibuprofen as a template molecule for drug design against Ebola virus" in Frontiers in Bioscience - Landmark, 23, no. 5 (2018):947-953,
https://hdl.handle.net/21.15107/rcub_vinar_7695 .

TY  - CONF
AU  - Senćanski, Milan
AU  - Vrecl, Milka
AU  - Veljković, Nevena V.
AU  - Glišić, Sanja
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11013
AB  - Stabilization of specific G-protein coupled receptor (GPCR) conformation is achieved by ligand binding to orthosteric or allosteric sites on a GPCRs. A crucial unresolved issue in GPCRs activation/signaling is the role of receptor structural conformations in G protein/effector protein selection. One of the possible approaches to get comprehensive depiction of GPCRs activation dynamics are molecular simulations and recently described nanobody-derived intrabodies. Monomeric single-domain antibody (nanobody) from the Camelid family was found to allosterically bind to and stabilizes distinct conformational states of the β2AR. By applying informational spectrum method (ISM), a virtual spectroscopy method for investigation of the protein-protein interactions, we have designed peptide mimetic of the nanobody related to the β2AR (nanobody derived peptide, NDP). Further, interaction between NDP and the ligand-bound β2AR active conformation have been studied by protein-peptide docking, molecular dynamics simulations and metadynamics calculations of free energy binding. Finally, the affinity of selected NDPs towards agonist-activated β2AR was also studied by microscale thermophoresis (MST) and by bioluminescence resonance energy transfer (BRET) based β-arrestin 2 recruitment assay. MST data predicted micromolar range interaction of selected NDPs with the β2AR, while the preliminary β-arrestin 2 recruitment results suggest prospective further modification and optimization of NDPs toward effective modulators of the β2AR.
PB  - Department of Biology and Ecology : Faculty of Sciences University of Novi Sad
C3  - Biologia Serbica : Belgrade BioInformatics Conference : BelBi2018 : program and the book of abstracts; June 18-22
T1  - Combined in silico and experimental approach to identify the peptide mimetic of the nanobody that stabilize functional conformational state of the beta2 adrenergic receptor (β2AR)
VL  - 40
IS  - 1
SP  - 58
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11013
ER  - 

@conference{
author = "Senćanski, Milan and Vrecl, Milka and Veljković, Nevena V. and Glišić, Sanja",
year = "2018",
abstract = "Stabilization of specific G-protein coupled receptor (GPCR) conformation is achieved by ligand binding to orthosteric or allosteric sites on a GPCRs. A crucial unresolved issue in GPCRs activation/signaling is the role of receptor structural conformations in G protein/effector protein selection. One of the possible approaches to get comprehensive depiction of GPCRs activation dynamics are molecular simulations and recently described nanobody-derived intrabodies. Monomeric single-domain antibody (nanobody) from the Camelid family was found to allosterically bind to and stabilizes distinct conformational states of the β2AR. By applying informational spectrum method (ISM), a virtual spectroscopy method for investigation of the protein-protein interactions, we have designed peptide mimetic of the nanobody related to the β2AR (nanobody derived peptide, NDP). Further, interaction between NDP and the ligand-bound β2AR active conformation have been studied by protein-peptide docking, molecular dynamics simulations and metadynamics calculations of free energy binding. Finally, the affinity of selected NDPs towards agonist-activated β2AR was also studied by microscale thermophoresis (MST) and by bioluminescence resonance energy transfer (BRET) based β-arrestin 2 recruitment assay. MST data predicted micromolar range interaction of selected NDPs with the β2AR, while the preliminary β-arrestin 2 recruitment results suggest prospective further modification and optimization of NDPs toward effective modulators of the β2AR.",
publisher = "Department of Biology and Ecology : Faculty of Sciences University of Novi Sad",
journal = "Biologia Serbica : Belgrade BioInformatics Conference : BelBi2018 : program and the book of abstracts; June 18-22",
title = "Combined in silico and experimental approach to identify the peptide mimetic of the nanobody that stabilize functional conformational state of the beta2 adrenergic receptor (β2AR)",
volume = "40",
number = "1",
pages = "58",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11013"
}

Senćanski, M., Vrecl, M., Veljković, N. V.,& Glišić, S.. (2018). Combined in silico and experimental approach to identify the peptide mimetic of the nanobody that stabilize functional conformational state of the beta2 adrenergic receptor (β2AR). in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2018 : program and the book of abstracts; June 18-22
Department of Biology and Ecology : Faculty of Sciences University of Novi Sad., 40(1), 58.
https://hdl.handle.net/21.15107/rcub_vinar_11013

Senćanski M, Vrecl M, Veljković NV, Glišić S. Combined in silico and experimental approach to identify the peptide mimetic of the nanobody that stabilize functional conformational state of the beta2 adrenergic receptor (β2AR). in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2018 : program and the book of abstracts; June 18-22. 2018;40(1):58.
https://hdl.handle.net/21.15107/rcub_vinar_11013 .

Senćanski, Milan, Vrecl, Milka, Veljković, Nevena V., Glišić, Sanja, "Combined in silico and experimental approach to identify the peptide mimetic of the nanobody that stabilize functional conformational state of the beta2 adrenergic receptor (β2AR)" in Biologia Serbica : Belgrade BioInformatics Conference : BelBi2018 : program and the book of abstracts; June 18-22, 40, no. 1 (2018):58,
https://hdl.handle.net/21.15107/rcub_vinar_11013 .

TY  - JOUR
AU  - Stevanović, Strahinja
AU  - Perdih, Andrej
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
AU  - Duarte, Margarida
AU  - Tomas, Ana
AU  - Sena, Filipa
AU  - Sousa, Filipe
AU  - Pereira, Manuela M.
AU  - Šolmajer, Tom
PY  - 2018
UR  - http://www.mdpi.com/1420-3049/23/4/772
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7774
AB  - There is an urgent need for the discovery of new antileishmanial drugs with a new mechanism of action. Type 2 NADH dehydrogenase from Leishmania infantum (LiNDH2) is an enzyme of the parasite's respiratory system, which catalyzes the electron transfer from NADH to ubiquinone without coupled proton pumping. In previous studies of the related NADH: ubiquinone oxidoreductase crystal structure from Saccharomyces cerevisiae, two ubiquinone-binding sites (UQI and UQII) were identified and shown to play an important role in the NDH-2-catalyzed oxidoreduction reaction. Based on the available structural data, we developed a three-dimensional structural model of LiNDH2 using homology detection methods and performed an in silico virtual screening campaign to search for potential inhibitors targeting the LiNDH2 ubiquinone-binding site 1-UQI. Selected compounds displaying favorable properties in the computational screening experiments were assayed for inhibitory activity in the structurally similar recombinant NDH-2 from S. aureus and leishmanicidal activity was determined in the wild-type axenic amastigotes and promastigotes of L. infantum. The identified compound, a substituted 6-methoxy-quinalidine, showed promising nanomolar leishmanicidal activity on wild-type axenic promastigotes and amastigotes of L. infantum and the potential for further development.
T2  - Molecules
T1  - In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum
VL  - 23
IS  - 4
SP  - 772
DO  - 10.3390/molecules23040772
ER  - 

@article{
author = "Stevanović, Strahinja and Perdih, Andrej and Senćanski, Milan V. and Glišić, Sanja and Duarte, Margarida and Tomas, Ana and Sena, Filipa and Sousa, Filipe and Pereira, Manuela M. and Šolmajer, Tom",
year = "2018",
abstract = "There is an urgent need for the discovery of new antileishmanial drugs with a new mechanism of action. Type 2 NADH dehydrogenase from Leishmania infantum (LiNDH2) is an enzyme of the parasite's respiratory system, which catalyzes the electron transfer from NADH to ubiquinone without coupled proton pumping. In previous studies of the related NADH: ubiquinone oxidoreductase crystal structure from Saccharomyces cerevisiae, two ubiquinone-binding sites (UQI and UQII) were identified and shown to play an important role in the NDH-2-catalyzed oxidoreduction reaction. Based on the available structural data, we developed a three-dimensional structural model of LiNDH2 using homology detection methods and performed an in silico virtual screening campaign to search for potential inhibitors targeting the LiNDH2 ubiquinone-binding site 1-UQI. Selected compounds displaying favorable properties in the computational screening experiments were assayed for inhibitory activity in the structurally similar recombinant NDH-2 from S. aureus and leishmanicidal activity was determined in the wild-type axenic amastigotes and promastigotes of L. infantum. The identified compound, a substituted 6-methoxy-quinalidine, showed promising nanomolar leishmanicidal activity on wild-type axenic promastigotes and amastigotes of L. infantum and the potential for further development.",
journal = "Molecules",
title = "In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum",
volume = "23",
number = "4",
pages = "772",
doi = "10.3390/molecules23040772"
}

Stevanović, S., Perdih, A., Senćanski, M. V., Glišić, S., Duarte, M., Tomas, A., Sena, F., Sousa, F., Pereira, M. M.,& Šolmajer, T.. (2018). In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum. in Molecules, 23(4), 772.
https://doi.org/10.3390/molecules23040772

Stevanović S, Perdih A, Senćanski MV, Glišić S, Duarte M, Tomas A, Sena F, Sousa F, Pereira MM, Šolmajer T. In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum. in Molecules. 2018;23(4):772.
doi:10.3390/molecules23040772 .

Stevanović, Strahinja, Perdih, Andrej, Senćanski, Milan V., Glišić, Sanja, Duarte, Margarida, Tomas, Ana, Sena, Filipa, Sousa, Filipe, Pereira, Manuela M., Šolmajer, Tom, "In Silico Discovery of a Substituted 6-Methoxy-quinalidine with Leishmanicidal Activity in Leishmania infantum" in Molecules, 23, no. 4 (2018):772,
https://doi.org/10.3390/molecules23040772 . .

TY  - CONF
AU  - Perović, Vladimir R.
AU  - Gemović, Branislava S.
AU  - Veljković, Veljko
AU  - Glišić, Sanja
AU  - Veljković, Nevena V.
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10770
AB  - Summary. Coding genetic variants can have profound effects on protein function. Computational tools for the prediction of these effects are used to complement and guide experimental biological studies. Phylogenetic analyses that determine the evolutionary relationship among related sequences are commonly used to distinguish between functionally significant and insignificant gene variations. Here, we have reviewed applications of the non-alignment sequence analyses method for phylogenetic analyses, ISTREE. Furthermore, we assessed how an unsupervised ISTREE-d3 method based on the universal d3 measure responds to this task compared to supervised and semi-supervised ISTREE methods that were previously used in two studies. The findings presented here suggest that ISTREE-d3 can efficiently substitute for the corresponding supervised models, given that it is more suitable for automatic applications. In conclusion, the ISTREE-d3 method has a broad biological relevance and represents a promising approach in functional assessment of coding gene variations.
C3  - Biologica Serbica
T1  - Annotation Of The Functional Impact Of Coding Genetic Variants
VL  - 39
IS  - 1
SP  - 74
EP  - 82
DO  - 10.5281/zenodo.826908
ER  - 

@conference{
author = "Perović, Vladimir R. and Gemović, Branislava S. and Veljković, Veljko and Glišić, Sanja and Veljković, Nevena V.",
year = "2017",
abstract = "Summary. Coding genetic variants can have profound effects on protein function. Computational tools for the prediction of these effects are used to complement and guide experimental biological studies. Phylogenetic analyses that determine the evolutionary relationship among related sequences are commonly used to distinguish between functionally significant and insignificant gene variations. Here, we have reviewed applications of the non-alignment sequence analyses method for phylogenetic analyses, ISTREE. Furthermore, we assessed how an unsupervised ISTREE-d3 method based on the universal d3 measure responds to this task compared to supervised and semi-supervised ISTREE methods that were previously used in two studies. The findings presented here suggest that ISTREE-d3 can efficiently substitute for the corresponding supervised models, given that it is more suitable for automatic applications. In conclusion, the ISTREE-d3 method has a broad biological relevance and represents a promising approach in functional assessment of coding gene variations.",
journal = "Biologica Serbica",
title = "Annotation Of The Functional Impact Of Coding Genetic Variants",
volume = "39",
number = "1",
pages = "74-82",
doi = "10.5281/zenodo.826908"
}

Perović, V. R., Gemović, B. S., Veljković, V., Glišić, S.,& Veljković, N. V.. (2017). Annotation Of The Functional Impact Of Coding Genetic Variants. in Biologica Serbica, 39(1), 74-82.
https://doi.org/10.5281/zenodo.826908

Perović VR, Gemović BS, Veljković V, Glišić S, Veljković NV. Annotation Of The Functional Impact Of Coding Genetic Variants. in Biologica Serbica. 2017;39(1):74-82.
doi:10.5281/zenodo.826908 .

Perović, Vladimir R., Gemović, Branislava S., Veljković, Veljko, Glišić, Sanja, Veljković, Nevena V., "Annotation Of The Functional Impact Of Coding Genetic Variants" in Biologica Serbica, 39, no. 1 (2017):74-82,
https://doi.org/10.5281/zenodo.826908 . .

TY  - JOUR
AU  - Bojić, Tijana
AU  - Perović, Vladimir R.
AU  - Senćanski, Milan V.
AU  - Glišić, Sanja
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1823
AB  - Chronic tinnitus is characterized by neuroplastic changes of the auditory cortex. A promising method for therapy of chronic tinnitus is vagus nerve stimulation (VNS) combined with auditory stimulation. The principle of VNS is reversal of pathological neuroplastic changes of the auditory cortex toward physiological neural activity and synchronicity. The VNS mechanism of action in chronic tinnitus patients is prevailingly through the muscarinic neuromodulation of the auditory cortex by the activation of nc. basalis Meynerti. The aim of this study is to propose potential pharmaceutics which may improve the neuromodulatory effects of VNS. The working hypothesis is that M1 receptors have a dominant role in the neural plasticity of the auditory cortex. We propose that allosteric agonists of the muscarinic receptor type 1 (M1) receptor could improve specificity and selectivity of the neuromodulatory effect of VNS on the auditory cortex of chronic tinnitus patients even in the circumstances of lower acetylcholine brain concentration. This intervention would also reinforce the re-learning process of tinnitus (sub) networks by acting on cholinergic memory and learning mechanisms. We performed in silico screening of drug space using the EIIP/AQVN filter and selected 50 drugs as candidates for allosteric modulators of muscarinic receptors. Further filtering of these compounds by means of 3D QSAR and docking revealed 3 approved drugs-bromazepam, estazolam and flumazenil as the most promising candidates for combined chronic tinnitus therapy. These drugs should be further evaluated by biological tests and clinical trials.
T2  - Frontiers in Neuroscience
T1  - Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in ChronicTinnitus
VL  - 11
SP  - 636
DO  - 10.3389/fnins.2017.00636
ER  - 

@article{
author = "Bojić, Tijana and Perović, Vladimir R. and Senćanski, Milan V. and Glišić, Sanja",
year = "2017",
abstract = "Chronic tinnitus is characterized by neuroplastic changes of the auditory cortex. A promising method for therapy of chronic tinnitus is vagus nerve stimulation (VNS) combined with auditory stimulation. The principle of VNS is reversal of pathological neuroplastic changes of the auditory cortex toward physiological neural activity and synchronicity. The VNS mechanism of action in chronic tinnitus patients is prevailingly through the muscarinic neuromodulation of the auditory cortex by the activation of nc. basalis Meynerti. The aim of this study is to propose potential pharmaceutics which may improve the neuromodulatory effects of VNS. The working hypothesis is that M1 receptors have a dominant role in the neural plasticity of the auditory cortex. We propose that allosteric agonists of the muscarinic receptor type 1 (M1) receptor could improve specificity and selectivity of the neuromodulatory effect of VNS on the auditory cortex of chronic tinnitus patients even in the circumstances of lower acetylcholine brain concentration. This intervention would also reinforce the re-learning process of tinnitus (sub) networks by acting on cholinergic memory and learning mechanisms. We performed in silico screening of drug space using the EIIP/AQVN filter and selected 50 drugs as candidates for allosteric modulators of muscarinic receptors. Further filtering of these compounds by means of 3D QSAR and docking revealed 3 approved drugs-bromazepam, estazolam and flumazenil as the most promising candidates for combined chronic tinnitus therapy. These drugs should be further evaluated by biological tests and clinical trials.",
journal = "Frontiers in Neuroscience",
title = "Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in ChronicTinnitus",
volume = "11",
pages = "636",
doi = "10.3389/fnins.2017.00636"
}

Bojić, T., Perović, V. R., Senćanski, M. V.,& Glišić, S.. (2017). Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in ChronicTinnitus. in Frontiers in Neuroscience, 11, 636.
https://doi.org/10.3389/fnins.2017.00636

Bojić T, Perović VR, Senćanski MV, Glišić S. Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in ChronicTinnitus. in Frontiers in Neuroscience. 2017;11:636.
doi:10.3389/fnins.2017.00636 .

Bojić, Tijana, Perović, Vladimir R., Senćanski, Milan V., Glišić, Sanja, "Identification of Candidate Allosteric Modulators of the M1 Muscarinic Acetylcholine Receptor Which May Improve Vagus Nerve Stimulation in ChronicTinnitus" in Frontiers in Neuroscience, 11 (2017):636,
https://doi.org/10.3389/fnins.2017.00636 . .

TY  - JOUR
AU  - Vučićević, Jelica
AU  - Srdić-Rajić, Tatjana
AU  - Pieroni, Marco
AU  - Laurila, Jonne M. M.
AU  - Perović, Vladimir R.
AU  - Tassini, Sabrina
AU  - Azzali, Elisa
AU  - Costantino, Gabriele
AU  - Glišić, Sanja
AU  - Agbaba, Danica
AU  - Scheinin, Mika
AU  - Nikolić, Katarina M.
AU  - Radi, Marco
AU  - Veljković, Nevena V.
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1110
AB  - The clonidine-like central antihypertensive agent rilmenidine, which has high affinity for I-1-type imidazoline receptors (I-1-IR) was recently found to have cytotoxic effects on cultured cancer cell lines. However, due to its pharmacological effects resulting also from alpha(2)-adrenoceptor activation, rilmenidine cannot be considered a suitable anticancer drug candidate. Here, we report the identification of novel rilmenidine- derived compounds with anticancer potential and devoid of alpha(2)-adrenoceptor effects by means of ligand-and structure-based drug design approaches. Starting from a large virtual library, eleven compounds were selected, synthesized and submitted to biological evaluation. The most active compound 5 exhibited a cytotoxic profile similar to that of rilmenidine, but without appreciable affinity to alpha(2)-adrenoceptors. In addition, compound 5 significantly enhanced the apoptotic response to doxorubicin, and may thus represent an important tool for the development of better adjuvant chemotherapeutic strategies for doxorubicin-insensitive cancers. (C) 2016 Elsevier Ltd. All rights reserved.
T2  - Bioorganic and Medicinal Chemistry
T1  - A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin
VL  - 24
IS  - 14
SP  - 3174
EP  - 3183
DO  - 10.1016/j.bmc.2016.05.043
ER  - 

@article{
author = "Vučićević, Jelica and Srdić-Rajić, Tatjana and Pieroni, Marco and Laurila, Jonne M. M. and Perović, Vladimir R. and Tassini, Sabrina and Azzali, Elisa and Costantino, Gabriele and Glišić, Sanja and Agbaba, Danica and Scheinin, Mika and Nikolić, Katarina M. and Radi, Marco and Veljković, Nevena V.",
year = "2016",
abstract = "The clonidine-like central antihypertensive agent rilmenidine, which has high affinity for I-1-type imidazoline receptors (I-1-IR) was recently found to have cytotoxic effects on cultured cancer cell lines. However, due to its pharmacological effects resulting also from alpha(2)-adrenoceptor activation, rilmenidine cannot be considered a suitable anticancer drug candidate. Here, we report the identification of novel rilmenidine- derived compounds with anticancer potential and devoid of alpha(2)-adrenoceptor effects by means of ligand-and structure-based drug design approaches. Starting from a large virtual library, eleven compounds were selected, synthesized and submitted to biological evaluation. The most active compound 5 exhibited a cytotoxic profile similar to that of rilmenidine, but without appreciable affinity to alpha(2)-adrenoceptors. In addition, compound 5 significantly enhanced the apoptotic response to doxorubicin, and may thus represent an important tool for the development of better adjuvant chemotherapeutic strategies for doxorubicin-insensitive cancers. (C) 2016 Elsevier Ltd. All rights reserved.",
journal = "Bioorganic and Medicinal Chemistry",
title = "A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin",
volume = "24",
number = "14",
pages = "3174-3183",
doi = "10.1016/j.bmc.2016.05.043"
}

Vučićević, J., Srdić-Rajić, T., Pieroni, M., Laurila, J. M. M., Perović, V. R., Tassini, S., Azzali, E., Costantino, G., Glišić, S., Agbaba, D., Scheinin, M., Nikolić, K. M., Radi, M.,& Veljković, N. V.. (2016). A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin. in Bioorganic and Medicinal Chemistry, 24(14), 3174-3183.
https://doi.org/10.1016/j.bmc.2016.05.043

Vučićević J, Srdić-Rajić T, Pieroni M, Laurila JMM, Perović VR, Tassini S, Azzali E, Costantino G, Glišić S, Agbaba D, Scheinin M, Nikolić KM, Radi M, Veljković NV. A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin. in Bioorganic and Medicinal Chemistry. 2016;24(14):3174-3183.
doi:10.1016/j.bmc.2016.05.043 .

Vučićević, Jelica, Srdić-Rajić, Tatjana, Pieroni, Marco, Laurila, Jonne M. M., Perović, Vladimir R., Tassini, Sabrina, Azzali, Elisa, Costantino, Gabriele, Glišić, Sanja, Agbaba, Danica, Scheinin, Mika, Nikolić, Katarina M., Radi, Marco, Veljković, Nevena V., "A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin" in Bioorganic and Medicinal Chemistry, 24, no. 14 (2016):3174-3183,
https://doi.org/10.1016/j.bmc.2016.05.043 . .