In-silico strategies of some selected phytoconstituents from Garlic Vein SARS CoV-2 main protease and spike protein (COVID-19) inhibitors

ABSTRACT

Garlic Vein (Lamiaceae) was used to treat multiple human afflictions. Literary works demonstrated that it has many biological activities. Today's research aims to recognise Garlic Veinphyto-derived anti-viral compounds against main protease and spike protein of COVID-19, to gain insight into the molecular interactions. In the current study, 12 molecules taken from Garlic Veinwere analysed through docking, which is derived from the PubMed database. Docking experiments were conducted with Autodock tool. AdmetSAR and Data warrior servers were eventually used for drug-like prediction. Our research shows that three phytoconstituents from Melissa officinalis, namely, Luteolin-7-glucoside- 3'-glucuronide, Melitric acid-A and Quadranoside-III have exhibited better binding affinity and stability with the targets of COVID-19 main protease and spike protein. The identified substances can be further extended for in vitro and in vivo studies to assess their effectiveness against COVID-19. Copyright © 2022, Anka Publishers. All rights reserved.