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.