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  • 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 #MMPMID32663708
  • Rao P; Shukla A; Parmar P; Rawal RM; Patel B; Saraf M; Goswami D
  • Biophys Chem 2020[Sep]; 264 (ä): 106425 PMID32663708show ga
  • 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 (M(pro)) 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 M(pro) protein, addressed as N3 (PubChem Compound CID: 6323191) and is known to bind irreversibly to M(pro) suppressing its activity. Using computational approach, we intend to identify a probable natural fungal metabolite to interact and inhibit M(pro). 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 (M(pro)) expressed in SARS-CoV-2 virus.
  • |Antiviral Agents/*chemistry[MESH]
  • |Betacoronavirus/*enzymology/pathogenicity[MESH]
  • |Binding Sites[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Crystallography, X-Ray[MESH]
  • |Cysteine Endopeptidases/chemistry/genetics/metabolism[MESH]
  • |Drug Discovery[MESH]
  • |Gene Expression[MESH]
  • |Hydrogen Bonding[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Protease Inhibitors/*chemistry[MESH]
  • |Protein Binding[MESH]
  • |Protein Conformation, alpha-Helical[MESH]
  • |Protein Conformation, beta-Strand[MESH]
  • |Protein Interaction Domains and Motifs[MESH]
  • |Pyrones/*chemistry[MESH]
  • |Pyrroles/*chemistry[MESH]
  • |SARS-CoV-2[MESH]
  • |Sequence Homology, Amino Acid[MESH]
  • |Thermodynamics[MESH]
  • |Viral Nonstructural Proteins/*antagonists & inhibitors/chemistry/genetics/metabolism[MESH]

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  • suck abstract from ncbi

    106425 ä.264 2020