SUMIT Arora, GOVIND Lohiya, KESHAV Moharir, SAPAN Shah, SUBHASH Yende. Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study[J]. Digital Chinese Medicine, 2020, 3(4): 239-248. DOI: 10.1016/j.dcmed.2020.12.003
Citation: SUMIT Arora, GOVIND Lohiya, KESHAV Moharir, SAPAN Shah, SUBHASH Yende. Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study[J]. Digital Chinese Medicine, 2020, 3(4): 239-248. DOI: 10.1016/j.dcmed.2020.12.003
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Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study

    Abstract
  • 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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