In-silico efficacy of potential phytomolecules from Ayurvedic herbs as an adjuvant therapy in management of COVID-19   全文下載

In-silico efficacy of potential phytomolecules from Ayurvedic herbs as an adjuvant therapy in management of COVID-19

"The recent COVID-19 outbreak caused by SARS-CoV-2 virus has sparked a new spectrum of investigations, researchand studies in multifarious directions. Efforts are being made around the world for discovery of effective vaccines/drugsagainst COVID-19. In this context, Ayurveda, an alternative traditional system of medicine in India may work as anadjuvant therapy in compromised patients. We selected 40 herbal leads on the basis of their traditional applications. Thephytomolecules from these leads were further screened through in-silico molecular docking against two main targets ofSARS-CoV-2 i.e. the spike protein (S; structural protein) and the main protease (MPRO; non-structural protein). Out of theselected 40, 12 phytomolecules were able to block or stabilize the major functional sites of the main protease and spikeprotein. Among these, Ginsenoside, Glycyrrhizic acid, Hespiridin and Tribulosin exhibited high binding energy withboth main protease and spike protein. Etoposide showed good binding energy only with Spike protein and Teniposidehad high binding energy only with main protease. The above phytocompounds showed promising binding efficiencywith target proteins indicating their possible applications against SARS-CoV-2. However, these findings need to bevalidated through in vitro and in vivo experiments with above mentioned potential molecules as candidate drugs for themanagement of COVID-19. In addition, there is an opportunity for the development of formulations through differentpermutations and combinations of these phytomolecules to harness their synergistic potential."