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

Melissa officinalis (Lamiaceae) was used to treat multiple human afflictions. Literary works demonstrated that it has many biological activities. Today's research aims to recognise Melissa officinalis phyto-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 Melissa officinalis were 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.

Automated summary

The study analyzed 12 molecules extracted from Melissa officinalis for docking experiments, revealing three phytoconstituents with stronger binding affinity and stability. These substances show promise for further evaluation of their effectiveness against COVID-19.