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

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 again...

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Published in:Digital Chinese medicine (Online) 2020-12, Vol.3 (4), p.239-248
Main Authors: Arora, Sumit, Lohiya, Govind, Moharir, Keshav, Shah, Sapan, Yende, Subhash
Format: Article
Language:English
Subjects:
COVID-19
In silico
Molecular simulation
Protease 6YNQ
SARS-CoV-2
Virtual drug screening
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creator Arora, Sumit
Lohiya, Govind
Moharir, Keshav
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description 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.
doi_str_mv 10.1016/j.dcmed.2020.12.003
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subjects COVID-19
In silico
Molecular simulation
Protease 6YNQ
SARS-CoV-2
Virtual drug screening
title Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study
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