Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (M^pro): DFT, QSAR, molecular docking, and in silico toxicity analysis.

ABSTRACT: In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M^pro) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have investigated the docking study against the main protease of SARS-CoV-2 (M^pro) by using Autodock 4.2 software package. The results suggested that the investigated compounds have property to bind the active position of the protein as reported in approved drugs. Hence, further experimental studies are required. The formation of intermolecular interactions, negative values of scoring functions, free binding energy and the calculated binding constants confirmed that the studied

SUBMITTER: Mohapatra RK 

PROVIDER: S-EPMC7765764 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature