A computational essential dynamics approach to investigate structural influences of ligand binding on Papain like protease from SARS-CoV-2.

ABSTRACT: Papain like protease (PLpro) is a cysteine protease from the coronaviridae family of viruses. Coronaviruses possess a positive sense, single-strand RNA, leading to the translation of two viral polypeptides containing viral structural, non-structural and accessory proteins. PLpro is responsible for the cleavage of nsp1-3 from the viral polypeptide. PLpro also possesses deubiquitinating and deISGlyating activity, which sequesters the virus from the host's immune system. This indispensable attribute of PLpro makes it a protein of interest as a drug target. The present study aims to analyze the structural influences of ligand binding on PLpro. First, PLpro was screened against the ZINC-in-trials library, from which four lead compounds were identified based on estimated binding affinity and int

SUBMITTER: Singh E 

PROVIDER: S-EPMC9238113 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature