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

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