Potential COVID-19 drug from natural phenolic compounds through in silico virtual screening approach

ABSTRACT

SARS CoV-2 causes a world pandemic disease called COVID-19. In the present study, natural phenol and flavonoid compounds from food sources are used to search for effective drug candidates for treating novel coronavirus 2019. Thirtyfive natural phenolic compounds were taken for our study. Four levels of in silico virtual screening (Drug likeliness, Docking study, ADME, and DFT analysis) was carried out to find effective drug candidate against SAR-CoV-2. 23 Compounds were shortlisted from 35 compounds by preliminary Drug likeliness screening carried out according to five different drug rules. A docking study of 23 compounds against three viral protein targets of SAR-CoV-2 reveals four best-docked compounds, such as Quercetin (CID 5280343), Rosmarinic acid (CID 5281792), Hesperidin (CID 72281), and Naringenin (CID 932). Finally, these four phenolic compounds were subjected to final in silico screening steps such as ADME and DFT analysis. These compounds were considered as the best drug candidate for SARS CoV-2. These four selected phenolic compounds show better binding affinity with SARS-CoV-2 viral protein targets, which also possess excellent physicochemical and pharmacokinetic properties. Moreover, these compounds virtually present in every food substance, so nutritional supplements of these fruits and vegetables with these compounds act as best warriors to combat COVID-19. Further, in vivo analysis is needed to explore the molecular mechanism behind the inhibition of SAR-CoV-2 viral proteins with these compounds. © 2020 by the authors.