TY  - JOUR
AU  - Perović, Vladimir
AU  - Stevanović, Kristina
AU  - Bukreyeva, Natalya
AU  - Paessler, Slobodan
AU  - Maruyama, Junki
AU  - López-Serrano, Sergi
AU  - Darji, Ayub
AU  - Senćanski, Milan
AU  - Radošević, Draginja
AU  - Berardozzi, Simone
AU  - Botta, Bruno
AU  - Mori, Mattia
AU  - Glišić, Sanja
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13279
AB  - The influenza A virus nonstructural protein 1 (NS1), which is crucial for viral replication and immune evasion, has been identified as a significant drug target with substantial potential to contribute to the fight against influenza. The emergence of drug-resistant influenza A virus strains highlights the urgent need for novel therapeutics. This study proposes a combined theoretical criterion for the virtual screening of molecular libraries to identify candidate NS1 inhibitors. By applying the criterion to the ZINC Natural Product database, followed by ligand-based virtual screening and molecular docking, we proposed the most promising candidate as a potential NS1 inhibitor. Subsequently, the selected natural compound was experimentally evaluated, revealing measurable virus replication inhibition activity in cell culture. This approach offers a promising avenue for developing novel anti-influenza agents targeting the NS1 protein
T2  - International Journal of Molecular Sciences
T1  - Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach
VL  - 25
IS  - 9
SP  - 4911
DO  - 10.3390/ijms25094911
ER  - 

@article{
author = "Perović, Vladimir and Stevanović, Kristina and Bukreyeva, Natalya and Paessler, Slobodan and Maruyama, Junki and López-Serrano, Sergi and Darji, Ayub and Senćanski, Milan and Radošević, Draginja and Berardozzi, Simone and Botta, Bruno and Mori, Mattia and Glišić, Sanja",
year = "2024",
abstract = "The influenza A virus nonstructural protein 1 (NS1), which is crucial for viral replication and immune evasion, has been identified as a significant drug target with substantial potential to contribute to the fight against influenza. The emergence of drug-resistant influenza A virus strains highlights the urgent need for novel therapeutics. This study proposes a combined theoretical criterion for the virtual screening of molecular libraries to identify candidate NS1 inhibitors. By applying the criterion to the ZINC Natural Product database, followed by ligand-based virtual screening and molecular docking, we proposed the most promising candidate as a potential NS1 inhibitor. Subsequently, the selected natural compound was experimentally evaluated, revealing measurable virus replication inhibition activity in cell culture. This approach offers a promising avenue for developing novel anti-influenza agents targeting the NS1 protein",
journal = "International Journal of Molecular Sciences",
title = "Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach",
volume = "25",
number = "9",
pages = "4911",
doi = "10.3390/ijms25094911"
}

Perović, V., Stevanović, K., Bukreyeva, N., Paessler, S., Maruyama, J., López-Serrano, S., Darji, A., Senćanski, M., Radošević, D., Berardozzi, S., Botta, B., Mori, M.,& Glišić, S.. (2024). Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach. in International Journal of Molecular Sciences, 25(9), 4911.
https://doi.org/10.3390/ijms25094911

Perović V, Stevanović K, Bukreyeva N, Paessler S, Maruyama J, López-Serrano S, Darji A, Senćanski M, Radošević D, Berardozzi S, Botta B, Mori M, Glišić S. Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach. in International Journal of Molecular Sciences. 2024;25(9):4911.
doi:10.3390/ijms25094911 .

Perović, Vladimir, Stevanović, Kristina, Bukreyeva, Natalya, Paessler, Slobodan, Maruyama, Junki, López-Serrano, Sergi, Darji, Ayub, Senćanski, Milan, Radošević, Draginja, Berardozzi, Simone, Botta, Bruno, Mori, Mattia, Glišić, Sanja, "Exploring the Antiviral Potential of Natural Compounds against Influenza: A Combined Computational and Experimental Approach" in International Journal of Molecular Sciences, 25, no. 9 (2024):4911,
https://doi.org/10.3390/ijms25094911 . .

TY  - CONF
AU  - Drljača, Tamara
AU  - Stevanović, Kristina
AU  - Radošević, Draginja
AU  - Milićević, Jelena S.
AU  - Veljković, Nevena
AU  - Glišić, Sanja
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12243
AB  - Peroxisome proliferator-activated receptor alpha (PPARα) is crucial in regulating lipid metabolism. Clinically, PPARα is significant as a possible therapeutic target for a variety of human disorders, including cardiovascular, neurological, and metabolic syndromes. The wide range of natural compounds provides great opportunities for new approaches in targeting PPARα. Carotenoids, a large class of natural compounds, have been recognized as PPARα agonists. Tomatoes (Solanum lycopersicum) are one of the most widely grown crops in the world and contain compounds that improve lipid metabolism. Since there is no data on tomato carotenoids as PPARα agonists in this study, we focused on searching carotenoids from tomatoes as possible PPARα agonists. The Solanum lycopersicum carotenoids from Carotenoids Database were in silico screened using a combined protocol with the Electron-Ion Interaction Potential/Average Quasi Valence Number (EIIP/AQVN) filter and molecular docking to find the most promising candidate compounds. The best resulting compounds may have the promise to be further developed as candidates for PPARα agonists.
PB  - Kragujevac : Institute for Information Technologies, University of Kragujevac
C3  - ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings
T1  - In silico screening of Solanum lycopersicum carotenoids from Carotenoids Database for candidates PPARα agonists
SP  - 605
EP  - 608
DO  - 10.46793/ICCBI23.605D
ER  - 

@conference{
author = "Drljača, Tamara and Stevanović, Kristina and Radošević, Draginja and Milićević, Jelena S. and Veljković, Nevena and Glišić, Sanja",
year = "2023",
abstract = "Peroxisome proliferator-activated receptor alpha (PPARα) is crucial in regulating lipid metabolism. Clinically, PPARα is significant as a possible therapeutic target for a variety of human disorders, including cardiovascular, neurological, and metabolic syndromes. The wide range of natural compounds provides great opportunities for new approaches in targeting PPARα. Carotenoids, a large class of natural compounds, have been recognized as PPARα agonists. Tomatoes (Solanum lycopersicum) are one of the most widely grown crops in the world and contain compounds that improve lipid metabolism. Since there is no data on tomato carotenoids as PPARα agonists in this study, we focused on searching carotenoids from tomatoes as possible PPARα agonists. The Solanum lycopersicum carotenoids from Carotenoids Database were in silico screened using a combined protocol with the Electron-Ion Interaction Potential/Average Quasi Valence Number (EIIP/AQVN) filter and molecular docking to find the most promising candidate compounds. The best resulting compounds may have the promise to be further developed as candidates for PPARα agonists.",
publisher = "Kragujevac : Institute for Information Technologies, University of Kragujevac",
journal = "ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings",
title = "In silico screening of Solanum lycopersicum carotenoids from Carotenoids Database for candidates PPARα agonists",
pages = "605-608",
doi = "10.46793/ICCBI23.605D"
}

Drljača, T., Stevanović, K., Radošević, D., Milićević, J. S., Veljković, N.,& Glišić, S.. (2023). In silico screening of Solanum lycopersicum carotenoids from Carotenoids Database for candidates PPARα agonists. in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings
Kragujevac : Institute for Information Technologies, University of Kragujevac., 605-608.
https://doi.org/10.46793/ICCBI23.605D

Drljača T, Stevanović K, Radošević D, Milićević JS, Veljković N, Glišić S. In silico screening of Solanum lycopersicum carotenoids from Carotenoids Database for candidates PPARα agonists. in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings. 2023;:605-608.
doi:10.46793/ICCBI23.605D .

Drljača, Tamara, Stevanović, Kristina, Radošević, Draginja, Milićević, Jelena S., Veljković, Nevena, Glišić, Sanja, "In silico screening of Solanum lycopersicum carotenoids from Carotenoids Database for candidates PPARα agonists" in ICCBIKG 2023 : 2nd International Conference on Chemo and Bioinformatics : Book of Proceedings (2023):605-608,
https://doi.org/10.46793/ICCBI23.605D . .