Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CL ^pro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates.

ABSTRACT: We prepared the three-dimensional model of the SARS-CoV-2 (aka 2019-nCoV) 3C-like protease (3CL ^pro) using the crystal structure of the highly similar (96% identity) ortholog from the SARS-CoV. All residues involved in the catalysis, substrate binding and dimerisation are 100% conserved. Comparison of the polyprotein PP1AB sequences showed 86% identity. The 3C-like cleavage sites on the coronaviral polyproteins are highly conserved. Based on the near-identical substrate specificities and high sequence identities, we are of the opinion that some of the previous progress of specific inhibitors development for the SARS-CoV enzyme can be conferred on its SARS-CoV-2 counterpart.  With the 3CL ^pro molecular model, we performed virtual screening for purchasable drugs and pro

SUBMITTER: Chen YW 

PROVIDER: S-EPMC7062204 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature