Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study
Ontology highlight
ABSTRACT: Objective
Severe 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. Methods
In silico molecular simulation study against SARS-CoV-2 main protease 6YNQ. Results
Among the 21 selected flavonoids, rutin demonstrated the highest binding energy (? 8.7 kcal/mol) and displayed perfect binding with the catalytic sites. Conclusions
Our 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.
SUBMITTER: Arora S
PROVIDER: S-EPMC7834211 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
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