Biological and Medicinal Chemistry

Nature to Nurture- Identifying Phytochemicals from Indian Medicinal Plants as Prophylactic Medicine by Rational Screening to Be Potent Against Multiple Drug Targets of SARS-CoV-2

Debamitra Chakravorty Novel Techsciences (OPC) Private Limited, 37-B, Darga Road, 1st Floor, Kolkata - 700 017

Abstract

The COVID-19 pandemic resulted in millions of people being quarantined, impacting the world economy and health sector. There is no existing proven treatment for this disease. It may takea long time until a good candidate vaccine or a potent drug is made available in the market. Therefore, there is a need to search for alternative therapy. In the context, this work explored natural compounds from Indian medicinal plants to develop a prophylactic treatment regimen that will be instrumentalin controlling the spread of the deadly virus. In this work 1916 phytochemicals from 55 Indian medicinal plants, reported to possess anti-viral properties, were subjected to virtual screening on 8 structural and non-structural SARS-CoV-2 protein targets. Docking interactions, ADME and toxicity profiles of the 66 screened phytochemicals were correlated with 21 repurposed drugs that have been most cited in literature to be effective against SARS-CoV-2. Steroidal lactones from Withaniasomnifera and triterpenoids from Azadirachtaindica- with docking score ranging from -13 kcal/mol upto -6 kcal/mol were identified to occupy the top scoring virtually screened phytochemicals against the various targets of SARS-CoV-2. Importantly this work proposes that a concoction of these phytochemicals can act as prophylactic anti-viral medicine to control the spread of SARS-CoV-2 and also enhance natural immunity as the first line of defence towards such a deadly virus.

Content

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Supplementary material

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Supplemental
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