Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies.

ABSTRACT: Coronaviruses are contagious pathogens primarily responsible for respiratory and intestinal infections. Research efforts to develop antiviral agents against coronavirus demonstrated the main protease (Mpro) protein may represent effective drug target. X-ray crystallographic structure of the SARS-CoV2 Mpro protein demonstrated the significance of Glu166, Cys141, and His41 residues involved in protein dimerization and its catalytic function. We performed in silico screening of compounds from Curcuma longa L. (Zingiberaceae family) against Mpro protein inhibition. Employing a combination of molecular docking, scoring functions, and molecular dynamics simulations, 267 compounds were screened by docking on Mpro crystallographic structure. Docking score and interaction profile anal

SUBMITTER: Gupta S 

PROVIDER: S-EPMC7312383 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature