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 (Mpro, 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, acyl indole, and pyrrole carboxamide alkaloids Moreover, complete overlay with the co-crystallized ligands of Mpro was revealed by sceptrin and debromo-sceptrin Thalassoilin (A-B) which found in the Red Sea exhibited the highest binding and similarity outcomes among all target proteins These data highlight the importance of marine natural metabolites in regard of further studies for discovering new drugs to combat the COVID-19 pandemic
Structure- and Ligand-Based In silico Studies toward the Repurposing of Marine Bioactive Compounds to Target SARS-CoV-2