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Biophys Chem
. 2020 Jul 6;264:106425.
doi: 10.1016/j.bpc.2020.106425. Online ahead of print.
Reckoning a fungal metabolite, Pyranonigrin A as a potential Main protease (M pro) inhibitor of novel SARS-CoV-2 virus identified using docking and molecular dynamics simulation
Priyashi Rao 1 , Arpit Shukla 2 , Paritosh Parmar 2 , Rakesh M Rawal 1 , Baldev Patel 2 , Meenu Saraf 2 , Dweipayan Goswami 3
Affiliations
- PMID: 32663708
- DOI: 10.1016/j.bpc.2020.106425
Abstract
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 SARS-CoV transmission of 2003. Since the onset 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, Main protease (Mpro) is considered an attractive anti-viral drug target 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 tested in-vivo as a potent inhibitor of Mpro protein, addressed as N3 (PubChem Compound CID: 6323191) and is known to bind irreversibly to Mpro suppressing its activity. Using computational approach, we intend to identify a probable natural fungal metabolite to interact and inhibit Mpro. After screening various small molecules for molecular docking and dynamics simulation, we propose Pyranonigrin A, a secondary fungal metabolite to possess potent inhibitory potential against the Main protease (Mpro) expressed in SARS-CoV-2 virus.
Keywords: Docking; Fungal metabolites; Main protease (M(pro)); Molecular dynamics simulation; SARS-CoV-2 novel corona virus.