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Gymnema sylvestre a Potential Inhibitor of COVID-19 Main Protease by MD simulation Study.pdf (1.29 MB)
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Gymnema Sylvestre A- Potential Inhibitor of COVID-19 Main Protease by MD Simulation Study

preprint
submitted on 20.05.2020 and posted on 21.05.2020 by Senthil Kumar Subramani, Yash Gupta, Manish Manish, GBKS Prasad
Gymnema sylvestre (GS) is one of the herbal plant used since in ancient times. The present study aimed to assess bioactive compounds GS mainly gymnemic acids as potential inhibitors for COVID-19 against Mpro enzyme using a molecular docking study. The docking score observed between -53.4 to - 42.4 of all gymnemic acids and its derivatives. Molecular Dynamics (MD) simulation studies carried out at 100ns supported the stability of GS molecules within the binding pocket. RMSD score of less than 3.6. mainly, our results supported that these GS molecules bind to the domain I & II, and domain II-III linker of 3CLpro enzyme, suggesting its suitability as strong candidate for therapeutic against COVID-19.

Funding

No funding received for this study

History

Email Address of Submitting Author

sskbio.03@gmail.com

Institution

Jiwaji University

Country

India

ORCID For Submitting Author

0000-0001-5603-3002

Declaration of Conflict of Interest

The authors declare that there is no conflict of interest associated with this manuscript.

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