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.

Keywords

• COVID-19
• SARS-CoV-2
• Protease 6YNQ
• In silico
• Molecular simulation
• Virtual drug screening