TY  - JOUR
AU  - Jovanović, Milan
AU  - Turković, Nemanja
AU  - Ivković, Branka
AU  - Vujić, Zorica
AU  - Nikolić, Katarina
AU  - Grubišić, Sonja
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4775
AB  - HIV protease inhibitors are one of the most important agents for the treatment of HIV infection. In this work, molecular modeling studies combining 3D-QSAR, molecular docking, MESP, HOMO, and LUMO energy calculations were performed on propiophenone derivatives to explore structure activity relationships and structural requirements for the inhibitory activity. The aim of this study was to create a field point–based 3D-QSAR (3D-Quantitative structure-activity relationship) model by using chalcone structures with anti-HIV-1 protease activity from our previous study and to design new potentially more potent and safer inhibitors. The developed model showed acceptable predictive and descriptive capability as represented by standard statistical parameters R2 (0.94) and Q2 (0.59). High correlation between experimental and predicted activities of training set is noticed. All compounds fit into the defined applicability domain. The derived pharmacophoric features were further supported by MESP and Mulliken charge analysis using density functional theory. Statistically significant variables from 3D-QSAR were used to define key structural characteristics which enhance anti-HIV-1 protease activity. This information has been used to design new structures with anti-HIV-1 protease activity. Docking studies were conducted to understand the interactions in predicted compounds. All the compounds were subjected to in silico ADMET profiling in order to select the best potential drug candidates.
PB  - Springer Nature
T2  - Structural Chemistry
T1  - 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
DO  - 10.1007/s11224-021-01810-1
ER  - 

@article{
author = "Jovanović, Milan and Turković, Nemanja and Ivković, Branka and Vujić, Zorica and Nikolić, Katarina and Grubišić, Sonja",
year = "2021",
abstract = "HIV protease inhibitors are one of the most important agents for the treatment of HIV infection. In this work, molecular modeling studies combining 3D-QSAR, molecular docking, MESP, HOMO, and LUMO energy calculations were performed on propiophenone derivatives to explore structure activity relationships and structural requirements for the inhibitory activity. The aim of this study was to create a field point–based 3D-QSAR (3D-Quantitative structure-activity relationship) model by using chalcone structures with anti-HIV-1 protease activity from our previous study and to design new potentially more potent and safer inhibitors. The developed model showed acceptable predictive and descriptive capability as represented by standard statistical parameters R2 (0.94) and Q2 (0.59). High correlation between experimental and predicted activities of training set is noticed. All compounds fit into the defined applicability domain. The derived pharmacophoric features were further supported by MESP and Mulliken charge analysis using density functional theory. Statistically significant variables from 3D-QSAR were used to define key structural characteristics which enhance anti-HIV-1 protease activity. This information has been used to design new structures with anti-HIV-1 protease activity. Docking studies were conducted to understand the interactions in predicted compounds. All the compounds were subjected to in silico ADMET profiling in order to select the best potential drug candidates.",
publisher = "Springer Nature",
journal = "Structural Chemistry",
title = "3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity",
doi = "10.1007/s11224-021-01810-1"
}

Jovanović, M., Turković, N., Ivković, B., Vujić, Z., Nikolić, K.,& Grubišić, S.. (2021). 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity. in Structural Chemistry
Springer Nature..
https://doi.org/10.1007/s11224-021-01810-1

Jovanović M, Turković N, Ivković B, Vujić Z, Nikolić K, Grubišić S. 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity. in Structural Chemistry. 2021;.
doi:10.1007/s11224-021-01810-1 .

Jovanović, Milan, Turković, Nemanja, Ivković, Branka, Vujić, Zorica, Nikolić, Katarina, Grubišić, Sonja, "3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity" in Structural Chemistry (2021),
https://doi.org/10.1007/s11224-021-01810-1 . .