Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 M^pro.

ABSTRACT: A new coronavirus (SARS-CoV-2) is a global threat to world health and economy. Its dimeric main protease (M^pro), which is required for the proteolytic cleavage of viral precursor proteins, is a good candidate for drug development owing to its conservation and the absence of a human homolog. Improving our understanding of M^pro behavior can accelerate the discovery of effective therapies to reduce mortality. All-atom molecular dynamics (MD) simulations (100 ns) of 50 mutant M^pro dimers obtained from filtered sequences from the GISAID database were analyzed using root-mean-square deviation, root-mean-square fluctuation, R_g, averaged betweenness centrality, and geometry calculations. The results showed that SARS-CoV-2 M^pro essential

SUBMITTER: Sheik Amamuddy O 

PROVIDER: S-EPMC7496595 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature