Polyphenols as alternative treatments of COVID-19

Yifei Wu; Scott D Pegan; David Crich; Ellison Desrochers; Edward B Starling; Madelyn C Hansen; Carson Booth; Lauren Nicole Mullininx; Lei Lou; Kuan Y Chang; Zhong-Ru Xie

doi:10.1016/j.csbj.2021.09.022

Polyphenols as alternative treatments of COVID-19

Comput Struct Biotechnol J. 2021:19:5371-5380. doi: 10.1016/j.csbj.2021.09.022. Epub 2021 Sep 20.

Authors

Affiliations

¹ School of Electrical and Computer Engineering, College of Engineering, University of Georgia, Athens 30602, GA, USA.
² Division of Biomedical Sciences., School of Medicine, University of California Riverside, 92521, CA, USA.
³ Department of Pharmaceutical and Biomedical Sciences, College of Pharmacy, University of Georgia, Athens 30602, GA, USA.
⁴ Franklin College of Arts and Sciences, University of Georgia, Athens 30602, GA, USA.
⁵ Department of Computer Science and Engineering, National Taiwan Ocean University, Keelung 202, Taiwan, ROC.

Abstract

Although scientists around the world have put lots of effort into the development of new treatments for COVID-19 since the outbreak, no drugs except Veklury (remdesivir) have been approved by FDA. There is an urgent need to discover some alternative antiviral treatment for COVID-19. Because polyphenols have been shown to possess antiviral activities, here we conducted a large-scale virtual screening for more than 400 polyphenols. Several lead compounds such as Petunidin 3-O-(6″-p-coumaroyl-glucoside) were identified to have promising binding affinities and convincing binding mechanisms. Analyzing the docking results and ADME properties sheds light on the potential efficacy of the top-ranked drug candidates and pinpoints the key residues on the target proteins for the future of drug development.

Keywords: COVID-19; MD simulation; Main protease; Natural products; Papain-like protease; Polyphenols; Virtual screening.

Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.