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Density functional theory calculations and molecular docking of 2-phenylbenzimidazoles with estrogen receptor for quantitative structure-activity relationship studies

Authors :
Khadije Anjomshoa
Sayed Zia Mohammadi
Nosrat Madadi Mahani
Source :
Journal of the Serbian Chemical Society. 87:193-203
Publication Year :
2022
Publisher :
National Library of Serbia, 2022.

Abstract

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.

Details

ISSN :
18207421 and 03525139
Volume :
87
Database :
OpenAIRE
Journal :
Journal of the Serbian Chemical Society
Accession number :
edsair.doi...........2d9c9aa4a7b150abe312b852b87b4bb2