Open AccessDensity functional theory calculations and molecular docking of 2-phenylbenzimidazoles with estrogen receptor for quantitative structure-activity relationship studies
Author(s) -
Nosrat Madadi Mahani,
Sayed Zia Mohammadi,
Khadije Anjomshoa
Publication year - 2022
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc210302044m
Subject(s) - chemistry , quantitative structure–activity relationship , docking (animal) , dipole , computational chemistry , density functional theory , benzimidazole , estrogen receptor , stereochemistry , organic chemistry , medicine , nursing , cancer , breast cancer
Benzimidazole derivatives, especially 2-phenylbenzimidazole with various substituents on the C-5, C-2 and C-6 positions, are so important in pharmaceutical chemistry. Multiple linear regression was applied to predict the activity of 27 novel 2-phenylbenzimidazole derivatives as anticancer agents. At first, we made an effort to create a QSAR model for a selected series of novel 2-phenylbenzimidazole with density functional theory and molecular docking descriptors. Then, we tried to investigate the nature of the interactions between 2-phenylbenzimidazole derivatives and the estrogen receptor using the molecular docking method. Six descriptors of MATS4e, GATS5e, R6v, R1v+, dipole moment, and torsional free energy were selected for modelling. Due to docking results, increase in the binding energy, and decrease in the dipole moment could increase inhibitor activity.