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?:abstract
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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 aviral key proteins of SARS-CoV-2 /astructure 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 aMD simulation /aof 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 iPhyllanthus emblicaand iAzadirachta indicahave 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 aRMSD/a and aRamachandran plot/a 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
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