Proposing a fungal metabolite-flaviolin as a potential inhibitor of 3CLproof novel coronavirus SARS-CoV-2 identified using docking and molecular dynamics

The novel SARS-CoV-2 is the etiological agent causing the Coronavirus disease 2019 (COVID-19), which continues to become an inevitable pandemic outbreak. Over a short span of time, the structures of therapeutic target proteins for SARS-CoV-2 were identified based on the homology modelled structure of similar virus, SARS-CoV that transmitted rapidly in 2003. Since the outset of the disease, the research community has been looking for a potential drug lead. Out of all the known resolved structures related to SARS-CoV-2; 3-chymotrypsin (3 C) like protease (3CL(pro)) is considered as an attractive anti-viral drug compound on the grounds of its role in viral replication and probable non-interactive competency to bind to any viral host protein. To the best of our knowledge, till date only one compound has been identified and testedin-vitroas a potent inhibitor of 3CL(pro)protein, addressed as N3 (PubChem Compound CID: 6323191) and is known to bind irreversibly to 3CL(pro)suppressing its activity. Using computational approach, we intend to identify a probable natural fungal metabolite to interact and inhibit 3CL(pro). Here after performing docking and molecular dynamics of various small molecules derived as a secondary metabolite from fungi, we propose Flaviolin as potent inhibitor of 3CL(pro)of novel Coronavirus SARS-CoV-2. Communicated by Ramaswamy H. Sarma

Automated summary

This article introduces the viral protein structure of SARS-CoV-2 and the research on finding potential drugs. Among them, 3CL(pro) is considered an attractive antiviral drug, and Flaviolin is proposed as a potential effective inhibitor.