In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation.

ABSTRACT: The unprecedented pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is threatening global health. SARS-CoV-2 has caused severe disease with significant mortality since December 2019. The enzyme chymotrypsin-like protease (3CLpro) or main protease (M^pro) of the virus is considered to be a promising drug target due to its crucial role in viral replication and its genomic dissimilarity to human proteases. In this study, we implemented a structure-based virtual screening (VS) protocol in search of compounds that could inhibit the viral M^pro. A library of >eight hundred compounds was screened by molecular docking into multiple structures of M^pro, and the result was analyzed by consensus strategy. Those compounds that were ranked mutually i

SUBMITTER: Halim SA 

PROVIDER: S-EPMC8471057 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature