Molecular docking and ADMET prediction of natural compounds towards SARS Spike glycoprotein-human angiotensin converting enzyme 2 and SARS-CoV-2 main protease

Published: 7 April 2020| Version 1 | DOI: 10.17632/w2dwd9s7mt.1


This in silico study evaluated the binding affinities of some natural products (resveratrol, xylopic acid, ellagic acid, kaempferol, and quercetin) to human angiotensin converting enzyme 2 and coronavirus (SARS-coV-2) main protease compared to chloroquine, an inhibitor known to prevent the cellular entry and replication of coronavirus. The respective binding energies of the selected natural compounds, and chloroquine were towards the proteins were computed using Pyrex Virtual Screening tool. The pharmacodynamic and pharmacokinetic attributes of the selected compounds were predicted using admetSAR. The molecular docking analysis showed the natural compoundshad the better scores towards the selected protein compared to chloroquinewith polar amino acid residues present at the binding sites.The predicted ADMET properties revealedthe natural products lower acute oral toxicity compared to chloroquine. The study provided evidence suggesting that the relatively less toxic natural compounds could be repositioned as anti-viral agents to prevent the entry and replication of SARS-CoV-2.



Applied Sciences