in silico study to identification of potential sars-cov-2 main protease inhibitors: virtual drug screening and molecular docking with autodock vina and molegro virtual docker

Coronavirus disease 2019 (covid-19) has emerged in wuhan, china, and because of fast transmission, it has led to its extensive prevalence in almost all countries, which has made it a global crisis. drug repurposing is considered a fast way to discover new applications of the current drugs. this study aims to recognize a possible small molecule as a primary protease inhibitor versus the main protease protein of sars-cov-2 by computational programs. virtual screening procedures like using molegro virtual docker, autodock tool, and autodock vina, were done for more than 1600 fda-approved medicines downloaded from the zinc database, were employed to characterize new implied molecule inhibitors for the recently published crystal structure of the main protease protein of sars-cov-2. virtual screening results indicated, many drugs including arbs, cephalosporins, some kinase inhibitors, hmg coa reductase, and leukotriene receptor antagonist, may inhibit the main protease of sars-cov-2. velpatasvir, molnupiravir, and ivermectin were selected by virtual screening methods for further studies to find an efficient ligand for the treatment of covid-19. due to some other beneficial features, including anti-infectious, anti-inflammatory properties, and adme profile, they could be a promising drug nominee for repurposing to the treatment of covid-19. velpatasvir was selected by some virtual screening methods for further studies to find a suitable ligand for the treatment of covid-19. furthermore, more studies need to approve this data and finally clinical trial needs to be done to examine the efficacy of velpatasvir for the treatment of covid-19 as an anti-viral agent.