Abstract

TARGETING COVID-19 (SARS-COV-2) SPIKE GLYCOPROTEIN THROUGH ACTIVE PHYTOCHEMICALS OF AYURVEDIC MEDICINAL PLANTS USING COMPUTATIONAL BIOLOGY APPROACH

Asmita Thakur and Shrutika Sakpal*

.

Abstract

Background: Recent outbreaks of novel coronavirus (COVID-19) disease-causing respiratory infection have hampered public health significantly. Currently, drugs and vaccines are being developed to combat this novel virus, and those vaccines have yielded positive and satisfying results. However, those vaccines have a slew of unexpected side effects that can harm and disrupt an individual's normalcy. An attempt was made here to recognise natural phytochemicals from medicinal plants and repurpose them against COVID-19 using computer-aided drug design. Methods: The target and ligands were screened virtually. Furthermore, molecular docking studies with 202 phytochemicals were conducted, and nine compounds were discovered to be potent inhibitors of the SARS-CoV-2 Spike glycoprotein (PDB ID 6VXX). Results: We have found that the nine phytochemical compounds giving better binding conformations were as follows three from Withania somnifera (Ashwagandha), two from Azadirachta indica (Neem), one from Adhatoda vasica (Adulsa), two from Ocimum. sanctum (Tulsi), and one from T. cordifolia (Giloy). Conclusion: Hence from the present study, it could be suggested that active phytochemicals from medicinal plants could potentially inhibit the spike glycoprotein of SARS-CoV-2, thereby strengthening the management strategy against COVID-19, a global contagion.

Keywords: Novel coronavirus (SARS-CoV-2), Phytochemicals, Virtual Screening, Molecular Docking.