Title : Identification of polyphenols from Broussonetia papyrifera as SARS CoV-2 main protease inhibitors using in silico docking and molecular dynamics simulation approaches.

Pub. Date : 2021 Oct

PMID : 32762411






3 Functional Relationships(s)
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Compound Name
Protein Name
Organism
1 Polyphenols having proper drug-likeness properties and two repurposed drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties. Darunavir NEWENTRY Severe acute respiratory syndrome-related coronavirus
2 Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex. Darunavir NEWENTRY Severe acute respiratory syndrome-related coronavirus
3 Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex. Darunavir NEWENTRY Severe acute respiratory syndrome-related coronavirus