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

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.

The natural way forward: Molecular dynamics simulation analysis of phytochemicals from Indian medicinal plants as potential inhibitors of SARS‐CoV‐2 targets

“…Therefore, in this work these phytochemicals were subjected to 100 ns all atom molecular dynamics simulations to analyse the biochemical basis of the inhibitions. The phytochemicals docking to the SARS‐CoV‐2 targets were obtained by rational screening from our previous work (Parida et al, 2020). Two repurposed drugs‐ Methylprednisolone and Baricitinib complexes with NSP5 and spike protein respectively, with lowest docking scores, were also subjected to MD simulations.…”

“… a The phytochemicals (top docking scorers) were identified from a previous work to possess drug likeness properties (Parida et al, 2020). …”

“…In this context, rational screening was employed in our previous work to identify effective phytochemicals from 55 Indian medicinal plants for the treatment of COVID‐19 (Parida, Paul, & Chakravorty, 2020). The phytochemicals following drug likeness properties were screened from Withania somnifera and Azadirachta indica against 8 protein targets of SARS‐CoV‐2.…”

“…The phytochemicals following drug likeness properties were screened from Withania somnifera and Azadirachta indica against 8 protein targets of SARS‐CoV‐2. The phytochemicals were also observed to possess multi‐potency against various SARS CoV‐2 targets (Parida et al, 2020). This corroborates with the report by Kumar et al (2020), where Withanone from Withania somnifera was shown to bind and stably interact with SARS‐CoV‐2 main protease.…”

Potent phytochemicals against COVID-19 infection from phyto-materials used as antivirals in complementary medicines: a review

“…The computational studies proved that the bioactive compounds had a significant effect on SARS CoV-2. There is more literature based on in silico studies of phytocompounds of herbs used in Ayurvedic medicines to manage influenza-like symptoms [ 88 , 97 – 99 ].…”