Virtual Screening of Orally Active Lead Compounds of Pearl Millet and Their Structural Activity Against Target Protein of COVID-19
Adarsh Kumar Shukla, Ashwani Kumar
Abstract
RNA-dependent RNA polymerase protein (target protein of COVID-19) caused the highly mutated coronavirus that was the reason for the global pandemic. Bioactive compounds of pearl millet were screened out several theoretical rules after that molecular docking and normal mode analysis were performed to check the most prominent inhibitor among the potentially orally active compounds against the therapeutics target COVID-19. ADMET profiling and chemical-protein network were used to check the efficacy, effectivity, safety, and pharmacological relevance of these selected inhibitors. Tannic acid and carotenes were found as non-orally active drug molecules out of 27 bioactive compounds. Luteolin. apigenin, cinnamic acid, syringic acid, p-coumaric acid, sinapic acid, taxifolin, riboflavin, pyridoxin, ferulic acid, caffeic acid, catachin, quercetin, thiamin, folacin have been predicted as potential compounds for oral administration in form of drug, while ascorbic acid, gallic acid, niacin, proto-catechuic acid, gentisic acid, salicylic acid, resorcinol, catechol, pantothenic acid, and vitamin E were predicted less potent candidate. A molecular docking study was performed with the most favorable compounds and it was found that luteolin, apigenin, and quercetin were more effective against the target peptide of COVID-19. Luteolin has a pretty good bindings score (–5.9 kcal/mol) and is predicted to have good and safe pharmacokinetics and pharmacodynamics properties. The protein-chemical network analysis suggested that these compounds also have bioactivity against the 2 common proteins i.e. CYP1A1 and CYP1B1. These findings observed that pearl millet-based food products could be useful for patients suffering from COVID-19 infection.