Mladenović, Milan P.

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784da0b6-b783-4118-b722-fb5281183172
  • Mladenović, Milan P. (2)
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Author's Bibliography

The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro

Mladenović, Milan P.; Arsić, Biljana B.; Stanković, Nevena M.; Mihović, Nezrina; Ragno, Rino; Regan, Andrew C.; Milićević, Jelena S.; Trtić-Petrović, Tatjana M.; Micić, Ružica J.

(2018)

TY  - JOUR
AU  - Mladenović, Milan P.
AU  - Arsić, Biljana B.
AU  - Stanković, Nevena M.
AU  - Mihović, Nezrina
AU  - Ragno, Rino
AU  - Regan, Andrew C.
AU  - Milićević, Jelena S.
AU  - Trtić-Petrović, Tatjana M.
AU  - Micić, Ružica J.
PY  - 2018
UR  - http://www.mdpi.com/1420-3049/23/9/2192
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7862
AB  - Commercially available pesticides were examined as Mus musculus and Homo sapiens acetylcholinesterase (mAChE and hAChE) inhibitors by means of ligand-based (LB) and structure-based (SB) in silico approaches. Initially, the crystal structures of simazine, monocrotophos, dimethoate, and acetamiprid were reproduced using various force fields. Subsequently, LB alignment rules were assessed and applied to determine the inter synaptic conformations of atrazine, propazine, carbofuran, carbaryl, tebufenozide, imidacloprid, diuron, monuron, and linuron. Afterwards, molecular docking and dynamics SB studies were performed on either mAChE or hAChE, to predict the listed pesticides’ binding modes. Calculated energies of global minima (Eglob_min) and free energies of binding (∆Gbinding) were correlated with the pesticides’ acute toxicities (i.e., the LD50 values) against mice, as well to generate the model that could predict the LD50s against humans. Although for most of the pesticides the low Eglob_min correlates with the high acute toxicity, it is the ∆Gbinding that conditions the LD50 values for all the evaluated pesticides. Derived pLD50 = f(∆Gbinding) mAChE model may predict the pLD50 against hAChE, too. The hAChE inhibition by atrazine, propazine, and simazine (the most toxic pesticides) was elucidated by SB quantum mechanics (QM) DFT mechanistic and concentration-dependent kinetic studies, enriching the knowledge for design of less toxic pesticides.
T2  - Molecules
T1  - The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro
VL  - 23
IS  - 9
SP  - 2192
DO  - 10.3390/molecules23092192
ER  - 
@article{
author = "Mladenović, Milan P. and Arsić, Biljana B. and Stanković, Nevena M. and Mihović, Nezrina and Ragno, Rino and Regan, Andrew C. and Milićević, Jelena S. and Trtić-Petrović, Tatjana M. and Micić, Ružica J.",
year = "2018",
abstract = "Commercially available pesticides were examined as Mus musculus and Homo sapiens acetylcholinesterase (mAChE and hAChE) inhibitors by means of ligand-based (LB) and structure-based (SB) in silico approaches. Initially, the crystal structures of simazine, monocrotophos, dimethoate, and acetamiprid were reproduced using various force fields. Subsequently, LB alignment rules were assessed and applied to determine the inter synaptic conformations of atrazine, propazine, carbofuran, carbaryl, tebufenozide, imidacloprid, diuron, monuron, and linuron. Afterwards, molecular docking and dynamics SB studies were performed on either mAChE or hAChE, to predict the listed pesticides’ binding modes. Calculated energies of global minima (Eglob_min) and free energies of binding (∆Gbinding) were correlated with the pesticides’ acute toxicities (i.e., the LD50 values) against mice, as well to generate the model that could predict the LD50s against humans. Although for most of the pesticides the low Eglob_min correlates with the high acute toxicity, it is the ∆Gbinding that conditions the LD50 values for all the evaluated pesticides. Derived pLD50 = f(∆Gbinding) mAChE model may predict the pLD50 against hAChE, too. The hAChE inhibition by atrazine, propazine, and simazine (the most toxic pesticides) was elucidated by SB quantum mechanics (QM) DFT mechanistic and concentration-dependent kinetic studies, enriching the knowledge for design of less toxic pesticides.",
journal = "Molecules",
title = "The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro",
volume = "23",
number = "9",
pages = "2192",
doi = "10.3390/molecules23092192"
}
Mladenović, M. P., Arsić, B. B., Stanković, N. M., Mihović, N., Ragno, R., Regan, A. C., Milićević, J. S., Trtić-Petrović, T. M.,& Micić, R. J.. (2018). The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro. in Molecules, 23(9), 2192.
https://doi.org/10.3390/molecules23092192
Mladenović MP, Arsić BB, Stanković NM, Mihović N, Ragno R, Regan AC, Milićević JS, Trtić-Petrović TM, Micić RJ. The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro. in Molecules. 2018;23(9):2192.
doi:10.3390/molecules23092192 .
Mladenović, Milan P., Arsić, Biljana B., Stanković, Nevena M., Mihović, Nezrina, Ragno, Rino, Regan, Andrew C., Milićević, Jelena S., Trtić-Petrović, Tatjana M., Micić, Ružica J., "The Targeted Pesticides as Acetylcholinesterase Inhibitors: Comprehensive Cross-Organism Molecular Modelling Studies Performed to Anticipate the Pharmacology of Harmfulness to Humans In Vitro" in Molecules, 23, no. 9 (2018):2192,
https://doi.org/10.3390/molecules23092192 . .
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Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents

Stanojković, Tatjana P.; Marković, Violeta; Matić, Ivana Z.; Mladenović, Milan P.; Petrović, Nina; Krivokuća, Ana M.; Petković, Miloš R.; Joksović, Milan D.

(2018)

TY  - JOUR
AU  - Stanojković, Tatjana P.
AU  - Marković, Violeta
AU  - Matić, Ivana Z.
AU  - Mladenović, Milan P.
AU  - Petrović, Nina
AU  - Krivokuća, Ana M.
AU  - Petković, Miloš R.
AU  - Joksović, Milan D.
PY  - 2018
UR  - https://linkinghub.elsevier.com/retrieve/pii/S0960894X18305493
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7815
AB  - A series of 23 novel anthraquinone-chalcone hybrids containing amide function was synthesized and structurally characterized. Sixteen compounds exerted strong cytotoxic activities against K562, Jurkat and HL-60 leukemia cell lines and significantly lower cytotoxic effects against normal MRC-5 cells, indicating very high selectivity in their anticancer action. The compounds 6g, 6u and 6v activate apoptosis in K562 cells through the extrinsic and intrinsic apoptotic pathway. The compound 6e triggered apoptosis in K562 cells only through the extrinsic apoptotic pathway. Treatment of K562 cells with each of these four compounds caused decrease in the expression levels of MMP2, MMP9, and VEGF, suggesting their anti-invasive, antimetastatic and antiangiogenic properties. The compounds 6g and 6v downregulated expression levels of miR-155 in K562 cells, while compounds 6e and 6u upregulated miR-155 levels in treated cells, in comparison with control cells. The structure-based 3-D QSAR models for 6f, 6e, 6i and 6l describe pro-apoptotic activity against caspase-3. © 2018 Elsevier Ltd
T2  - Bioorganic & Medicinal Chemistry Letters
T1  - Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents
VL  - 28
IS  - 15
SP  - 2593
EP  - 2598
DO  - 10.1016/j.bmcl.2018.06.048
ER  - 
@article{
author = "Stanojković, Tatjana P. and Marković, Violeta and Matić, Ivana Z. and Mladenović, Milan P. and Petrović, Nina and Krivokuća, Ana M. and Petković, Miloš R. and Joksović, Milan D.",
year = "2018",
abstract = "A series of 23 novel anthraquinone-chalcone hybrids containing amide function was synthesized and structurally characterized. Sixteen compounds exerted strong cytotoxic activities against K562, Jurkat and HL-60 leukemia cell lines and significantly lower cytotoxic effects against normal MRC-5 cells, indicating very high selectivity in their anticancer action. The compounds 6g, 6u and 6v activate apoptosis in K562 cells through the extrinsic and intrinsic apoptotic pathway. The compound 6e triggered apoptosis in K562 cells only through the extrinsic apoptotic pathway. Treatment of K562 cells with each of these four compounds caused decrease in the expression levels of MMP2, MMP9, and VEGF, suggesting their anti-invasive, antimetastatic and antiangiogenic properties. The compounds 6g and 6v downregulated expression levels of miR-155 in K562 cells, while compounds 6e and 6u upregulated miR-155 levels in treated cells, in comparison with control cells. The structure-based 3-D QSAR models for 6f, 6e, 6i and 6l describe pro-apoptotic activity against caspase-3. © 2018 Elsevier Ltd",
journal = "Bioorganic & Medicinal Chemistry Letters",
title = "Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents",
volume = "28",
number = "15",
pages = "2593-2598",
doi = "10.1016/j.bmcl.2018.06.048"
}
Stanojković, T. P., Marković, V., Matić, I. Z., Mladenović, M. P., Petrović, N., Krivokuća, A. M., Petković, M. R.,& Joksović, M. D.. (2018). Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents. in Bioorganic & Medicinal Chemistry Letters, 28(15), 2593-2598.
https://doi.org/10.1016/j.bmcl.2018.06.048
Stanojković TP, Marković V, Matić IZ, Mladenović MP, Petrović N, Krivokuća AM, Petković MR, Joksović MD. Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents. in Bioorganic & Medicinal Chemistry Letters. 2018;28(15):2593-2598.
doi:10.1016/j.bmcl.2018.06.048 .
Stanojković, Tatjana P., Marković, Violeta, Matić, Ivana Z., Mladenović, Milan P., Petrović, Nina, Krivokuća, Ana M., Petković, Miloš R., Joksović, Milan D., "Highly selective anthraquinone-chalcone hybrids as potential antileukemia agents" in Bioorganic & Medicinal Chemistry Letters, 28, no. 15 (2018):2593-2598,
https://doi.org/10.1016/j.bmcl.2018.06.048 . .
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