Ligand-based design, molecular dynamics and ADMET studies of suggested SARS-CoV-2 M^pro inhibitors.

ABSTRACT: Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has been the choice of recent studies worldwide to control its pandemic. Given the similarity with the earlier SARS-CoV, it is possible to use the previously reported inhibitors to develop a new treatment for the current attack of SARS-CoV-2. This study used the formerly published SARS-CoV M^pro small-molecule protease inhibitors to develop a pharmacophore model in order to design new ligands. Several strategies and scaffolds were evaluated in silico giving rise to ten newly designed compounds. Molecular docking and dynamics simulations were performed on M^pro enzyme in its active site to evaluate the newly designed ligands I-X. The results obtained from this work showed that compounds III-VI had a bett

SUBMITTER: Mohamed NM 

PROVIDER: S-EPMC9134034 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature