Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease.

ABSTRACT: The recent pandemic of severe acute respiratory syndrome-coronavirus2 (SARS-CoV-2) infection (COVID-19) has put the world on serious alert. The main protease of SARS-CoV-2 (SARS-CoV-2-M^Pro) cleaves the long polyprotein chains to release functional proteins required for replication of the virus and thus is a potential drug target to design new chemical entities in order to inhibit the viral replication in human cells. The current study employs state of art computational methods to design novel molecules by linking molecular fragments which specifically bind to different constituent sub-pockets of the SARS-CoV-2-M^Pro binding site. A huge library of 191678 fragments was screened against the binding cavity of SARS-CoV-2-M^Pro and high affinity fragments binding

SUBMITTER: Choudhury C 

PROVIDER: S-EPMC7284137 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature