Computational Studies Towards Identification of Lead Herbal Compounds of Medicinal Importance for Development of Nutraceutical Against COVID-19

In the present study, we have performed the in-silico study of SARS-CoV-2

structure with different herbal compounds of medicinal importance. We selected

four viral key proteins of SARS-CoV-2 structure i.e ACE-2

Receptor, Main Protease (Mpro), APO Form, Cryo- electron microscopy structure

for the Molecular docking followed by the molecular dynamic simulation. Using

this simple in silico approach based on the molecular docking and MD simulation of protein and phytochemicals, we have

identified potential lead candidates for the development of low cost nutraceuticals,

which can be used against SARS-CoV-2 virus. Our analysis suggested that

phytochemicals obtained from Phyllanthus emblica and Azadirachta

indica have the highest potential to bind with ACE2 receptor or main protease

of SARS-CoV-2, inhibiting the protease enzymatic activity. The lead compounds

of herbal origin were docked and simulated on viral key proteins of SARS-CoV-2 structure

to evaluate the binding affinity of these phytochemicals along with the type of

interaction and its stability in terms of RMSD and Ramachandran plot. Further, these results were also

verified by drug likeness properties by using SwissADME software. Overall, our

results suggest that out of 14 herbal compounds, Nimbolide and Withaferin-A has

great potential to be developed as low-cost nutraceuticals against SARS-CoV-2 virus,

which is the need of hour.