Structural analysis of the coronavirus main protease for the design of pan-variant inhibitors.

ABSTRACT: With the rapid rate of SARS-CoV-2 Main protease (M^pro) structures deposition, a computational method that can combine all the useful structural features becomes crucial. This research focuses on the frequently occurring atoms and residues to find a generalized strategy for inhibitor design given a large amount of protein complexes from SARS-CoV in contrast to SARS-CoV-2 M^pro. By superposing large numbers of the ligands onto the protein template and grid box, we can analyse which part of the structure is conserved from position-specific interaction for both data sets for the development of pan-M^pro antiviral design. The difference in conserved recognition sites from the crystal structures can be used to determine specificity determining residues for designin

SUBMITTER: Rungruangmaitree R 

PROVIDER: S-EPMC10148699 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature