Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study
| Autor: | Subhash R. Yende, Govind K. Lohiya, Sumit K. Arora, Sapan K. Shah, Keshav S. Moharir |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Coronavirus disease 2019 (COVID-19)
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) medicine.medical_treatment In silico viruses Flavonoid lcsh:Medicine Medicine (miscellaneous) Health Informatics Molecular simulation Virtual drug screening Article Computational simulation Rutin chemistry.chemical_compound medicine skin and connective tissue diseases chemistry.chemical_classification Flavonoids Protease SARS-CoV-2 lcsh:R fungi virus diseases COVID-19 lcsh:Other systems of medicine lcsh:RZ201-999 Computer Science Applications body regions Complementary and alternative medicine chemistry Biochemistry Protease 6YNQ |
| Zdroj: | Digital Chinese Medicine Digital Chinese Medicine, Vol 3, Iss 4, Pp 239-248 (2020) |
| ISSN: | 2589-3777 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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