Structure- and Ligand-Based <i>in silico</i> Studies towards the Repurposing of Marine Bioactive Compounds to Target SARS-CoV-2.

ABSTRACT: This work was a structured virtual screening for marine bioactive compounds with reported antiviral activities which were subjected to structure-based studies against SARS-CoV-2 co-crystallized proteins. The molecular docking of marine bioactive compounds against the main protease (M^pro, PDB ID: 6lu7 and 6y2f), the spike glycoprotein (PDB ID: 6vsb), and the RNA polymerase (PDB ID: 6m71) of SARS-CoV-2 was performed. Ligand-based approach with the inclusion of rapid overlay chemical structures (ROCS) was also addressed in order to examine the probability of these marine compounds sharing relevance and druggability with the reported drugs. Among the examined marine library, the highest scores in different virtual screening aspects were displayed by compounds with flavonoids core, a

SUBMITTER: Fayed MAA 

PROVIDER: S-EPMC7904452 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature