Gymnema Sylvestre A- Potential Inhibitor of COVID-19 Main Protease by MD Simulation Study

21 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Main protease
Gymnema sylvestre
gymnemic acids
Molecular docking
Molecular Dynamic simulations


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