TY  - JOUR
AU  - Veselinović, Jovana B.
AU  - Đorđević, Vukica
AU  - Bogdanović, Milena
AU  - Morić, Ivana
AU  - Veselinović, Aleksandar M.
PY  - 2018
UR  - https://imagine.imgge.bg.ac.rs/handle/123456789/1189
AB  - Antibacterial resistance is a growing public health threat of major concern around the world so development of new therapeutic approaches to prevent bacterial multidrug resistance has become a primary consideration for medicinal chemistry research. QSAR models for the dihydrofolate reductase inhibition with 2,4-diamino-5-(substituted-benzyle)-pyramidine derivatives were developed with further computer-aided design of new derivatives with desired activity. The Monte Carlo method has been used as a computational tool for QSAR modeling. For the representation of molecular structure and optimal descriptor calculation, the simplified molecular input line entry system (SMILES) together with the molecular graph (hydrogen-suppressed graph-HSG, hydrogen-filled graph-HFG, and the graph of atomic orbitals-GAO) was used. One-variable models have been calculated for one data split into training, test, and validation set. The impact of Morgan's extended connectivity index on built QSAR models and outliers was determined. Statistical parameters for the best QSAR model are satisfying. Structural indicators (molecular fragments) responsible for the increase and the decrease of the stated activity are defined, and with the application of defined structural alerts, the computer-aided design of new derivatives with desired activity is presented. Computational experiments presented and applied in this research can satisfactorily predict desired endpoint and can be used further for computer-aided antibacterial drug design.
PB  - Springer/Plenum Publishers, New York
T2  - Structural Chemistry
T1  - QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria
EP  - 551
IS  - 2
SP  - 541
VL  - 29
DO  - 10.1007/s11224-017-1051-7
ER  - 

@article{
author = "Veselinović, Jovana B. and Đorđević, Vukica and Bogdanović, Milena and Morić, Ivana and Veselinović, Aleksandar M.",
year = "2018",
abstract = "Antibacterial resistance is a growing public health threat of major concern around the world so development of new therapeutic approaches to prevent bacterial multidrug resistance has become a primary consideration for medicinal chemistry research. QSAR models for the dihydrofolate reductase inhibition with 2,4-diamino-5-(substituted-benzyle)-pyramidine derivatives were developed with further computer-aided design of new derivatives with desired activity. The Monte Carlo method has been used as a computational tool for QSAR modeling. For the representation of molecular structure and optimal descriptor calculation, the simplified molecular input line entry system (SMILES) together with the molecular graph (hydrogen-suppressed graph-HSG, hydrogen-filled graph-HFG, and the graph of atomic orbitals-GAO) was used. One-variable models have been calculated for one data split into training, test, and validation set. The impact of Morgan's extended connectivity index on built QSAR models and outliers was determined. Statistical parameters for the best QSAR model are satisfying. Structural indicators (molecular fragments) responsible for the increase and the decrease of the stated activity are defined, and with the application of defined structural alerts, the computer-aided design of new derivatives with desired activity is presented. Computational experiments presented and applied in this research can satisfactorily predict desired endpoint and can be used further for computer-aided antibacterial drug design.",
publisher = "Springer/Plenum Publishers, New York",
journal = "Structural Chemistry",
title = "QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria",
pages = "551-541",
number = "2",
volume = "29",
doi = "10.1007/s11224-017-1051-7"
}

Veselinović, J. B., Đorđević, V., Bogdanović, M., Morić, I.,& Veselinović, A. M.. (2018). QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria. in Structural Chemistry
Springer/Plenum Publishers, New York., 29(2), 541-551.
https://doi.org/10.1007/s11224-017-1051-7

Veselinović JB, Đorđević V, Bogdanović M, Morić I, Veselinović AM. QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria. in Structural Chemistry. 2018;29(2):541-551.
doi:10.1007/s11224-017-1051-7 .

Veselinović, Jovana B., Đorđević, Vukica, Bogdanović, Milena, Morić, Ivana, Veselinović, Aleksandar M., "QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria" in Structural Chemistry, 29, no. 2 (2018):541-551,
https://doi.org/10.1007/s11224-017-1051-7 . .

TY  - JOUR
AU  - Veselinović, Jovana B.
AU  - Veselinović, Aleksandar M.
AU  - Ilić-Tomić, Tatjana
AU  - Davis, Reeta
AU  - O'Connor, Kevin
AU  - Pavić, Aleksandar
AU  - Nikodinović-Runić, Jasmina
PY  - 2017
UR  - https://imagine.imgge.bg.ac.rs/handle/123456789/1009
AB  - 7-Hydroxy-4-phenylcoumarin (7C) and 5,7-dihydroxy-4-phenylcoumarin (5,7C) have been evaluated as potential anti-melanogenic agents in the zebrafish (Danio rerio) model in comparison to commercially utilized depigmenting agents hydroquinone and kojic acid. 7C and 5,7C decreased the body pigmentation at 5 mu g/mL, while did not affect the embryos development and survival at doses  lt = 50 mu g/mL and  lt = 25 mu g/mL. Unlike hydroquinone and kojic acid, 4-phenyl hydroxycoumarins were no melanocytotoxic, showed no cardiotoxic side effects, neither caused neutropenia in zebrafish embryos, suggesting these compounds may present novel skin-whitening agents with improved pharmacological properties. Inhibition of tyrosinase was identified as the possible mode of anti-melanogenic action. Molecular docking studies using the homology model of human tyrosinase as well as adenylate cyclase revealed excellent correlation with experimentally obtained results.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Bioorganic & Medicinal Chemistry
T1  - Potent anti-melanogenic activity and favorable toxicity profile of selected 4-phenyl hydroxycoumarins in the zebrafish model and the computational molecular modeling studies
EP  - 6296
IS  - 24
SP  - 6286
VL  - 25
DO  - 10.1016/j.bmc.2017.09.021
ER  - 

@article{
author = "Veselinović, Jovana B. and Veselinović, Aleksandar M. and Ilić-Tomić, Tatjana and Davis, Reeta and O'Connor, Kevin and Pavić, Aleksandar and Nikodinović-Runić, Jasmina",
year = "2017",
abstract = "7-Hydroxy-4-phenylcoumarin (7C) and 5,7-dihydroxy-4-phenylcoumarin (5,7C) have been evaluated as potential anti-melanogenic agents in the zebrafish (Danio rerio) model in comparison to commercially utilized depigmenting agents hydroquinone and kojic acid. 7C and 5,7C decreased the body pigmentation at 5 mu g/mL, while did not affect the embryos development and survival at doses  lt = 50 mu g/mL and  lt = 25 mu g/mL. Unlike hydroquinone and kojic acid, 4-phenyl hydroxycoumarins were no melanocytotoxic, showed no cardiotoxic side effects, neither caused neutropenia in zebrafish embryos, suggesting these compounds may present novel skin-whitening agents with improved pharmacological properties. Inhibition of tyrosinase was identified as the possible mode of anti-melanogenic action. Molecular docking studies using the homology model of human tyrosinase as well as adenylate cyclase revealed excellent correlation with experimentally obtained results.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Bioorganic & Medicinal Chemistry",
title = "Potent anti-melanogenic activity and favorable toxicity profile of selected 4-phenyl hydroxycoumarins in the zebrafish model and the computational molecular modeling studies",
pages = "6296-6286",
number = "24",
volume = "25",
doi = "10.1016/j.bmc.2017.09.021"
}

Veselinović, J. B., Veselinović, A. M., Ilić-Tomić, T., Davis, R., O'Connor, K., Pavić, A.,& Nikodinović-Runić, J.. (2017). Potent anti-melanogenic activity and favorable toxicity profile of selected 4-phenyl hydroxycoumarins in the zebrafish model and the computational molecular modeling studies. in Bioorganic & Medicinal Chemistry
Pergamon-Elsevier Science Ltd, Oxford., 25(24), 6286-6296.
https://doi.org/10.1016/j.bmc.2017.09.021

Veselinović JB, Veselinović AM, Ilić-Tomić T, Davis R, O'Connor K, Pavić A, Nikodinović-Runić J. Potent anti-melanogenic activity and favorable toxicity profile of selected 4-phenyl hydroxycoumarins in the zebrafish model and the computational molecular modeling studies. in Bioorganic & Medicinal Chemistry. 2017;25(24):6286-6296.
doi:10.1016/j.bmc.2017.09.021 .

Veselinović, Jovana B., Veselinović, Aleksandar M., Ilić-Tomić, Tatjana, Davis, Reeta, O'Connor, Kevin, Pavić, Aleksandar, Nikodinović-Runić, Jasmina, "Potent anti-melanogenic activity and favorable toxicity profile of selected 4-phenyl hydroxycoumarins in the zebrafish model and the computational molecular modeling studies" in Bioorganic & Medicinal Chemistry, 25, no. 24 (2017):6286-6296,
https://doi.org/10.1016/j.bmc.2017.09.021 . .