Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study | Zendy

Sumit Arora | Zendy; Govind K. Lohiya | Zendy; Keshav S. Moharir | Zendy; Sapan Shah | Zendy; Subhash R. Yende | Zendy

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Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study

Author(s) -

Sumit Arora,

Govind K. Lohiya,

Keshav S. Moharir,

Sapan Shah,

Subhash R. Yende

Publication year - 2020

Publication title -

digital chinese medicine

Language(s) - English

Resource type - Journals

eISSN - 2096-479X

pISSN - 2589-3777

DOI - 10.1016/j.dcmed.2020.12.003

Subject(s) - protease , in silico , rutin , coronavirus , covid-19 , docking (animal) , flavonoid , chemistry , virology , enzyme , biology , biochemistry , medicine , infectious disease (medical specialty) , disease , gene , veterinary medicine , pathology , antioxidant

ObjectiveSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent for coronavirus disease 2019 (COVID-19), is responsible for the recent global pandemic. As there are no effective drugs or vaccines available for SARS-CoV-2, we investigated the potential of flavonoids against SARS-CoV-2 main protease 6YNQ.MethodsIn silico molecular simulation study against SARS-CoV-2 main protease 6YNQ.ResultsAmong the 21 selected flavonoids, rutin demonstrated the highest binding energy (− 8.7 kcal/mol) and displayed perfect binding with the catalytic sites.ConclusionsOur study demonstrates the inhibitory potential of flavonoids against SARS-CoV-2 main protease 6YNQ. These computational simulation studies support the hypothesis that flavonoids might be helpful for the treatment of COVID-19.

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