Plants are endowed with a large pool of structurally diverse small molecules known as secondary metabolites. The present study aims to virtually screen these plant secondary metabolites (PSM) for their possible anti-SARS-CoV-2 properties targeting four proteins/ enzymes which govern viral pathogenesis. Results of molecular docking with 4,704 ligands against four target proteins, and data analysis revealed a unique pattern of structurally similar PSM interacting with the target proteins. Among the top-ranked PSM which recorded lower binding energy (BE), > 50% were triterpenoids which interacted strongly with viral spike protein—receptor binding domain, > 32% molecules which showed better interaction with the active site of human transmembrane serine protease were belongs to flavonoids and their glycosides, > 16% of flavonol glycosides and > 16% anthocyanidins recorded lower BE against active site of viral main protease and > 13% flavonol glycoside strongly interacted with active site of viral RNA-dependent RNA polymerase. The primary concern about these PSM is their bioavailability. However, several PSM recorded higher bioavailability score and found fulfilling most of the drug-likeness characters as per Lipinski’s rule (Coagulin K, Kamalachalcone C, Ginkgetin, Isoginkgetin, 3,3′-Biplumbagin, Chrysophanein, Aromoline, etc.). Natural occurrence, bio-transformation, bioavailability of selected PSM and their interaction with the target site of selected proteins were discussed in detail. Present study provides a platform for researchers to explore the possible use of selected PSM to prevent/ cure the COVID-19 by subjecting them for thorough in vitro and in vivo evaluation for the capabilities to interfering with the process of viral host cell recognition, entry and replication.
【저자키워드】 Drug discovery, Computational biology and bioinformatics, 【초록키워드】 COVID-19, viral pathogenesis, molecular docking, flavonoids, protease, in vitro, anti-SARS-CoV-2, drug-likeness, Receptor binding domain, Bioavailability, Replication, Protein, Viral, plants, Data analysis, RNA-dependent RNA polymerase, Small molecules, small molecule, Viral RNA, RNA polymerase, plant, in vivo, Enzymes, PSM, platform, binding, secondary metabolites, Ligand, Interaction, host cell, active site, Secondary Metabolite, viral spike protein, natural, Serine, viral RNA-dependent RNA polymerase, enzyme, transmembrane serine protease, present, viral spike, target proteins, anthocyanidins, flavonol, lower binding energy, transformation, researcher, glycoside, Occurrence, Result, selected, provide, unique, recorded, 【제목키워드】 SARS-CoV-2 pathogenesis, secondary metabolites, Secondary Metabolite, reducing, evidenced, silico study,