Polyphenols as alternative treatments of COVID-19

• Published in: Computational and structural biotechnology journal Vol. 19; pp. 5371 - 5380
• Main Authors: Wu, Yifei, Pegan, Scott D., Crich, David, Desrochers, Ellison, Starling, Edward B., Hansen, Madelyn C., Booth, Carson, Nicole Mullininx, Lauren, Lou, Lei, Chang, Kuan Y., Xie, Zhong-Ru
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2021; Research Network of Computational and Structural Biotechnology; Elsevier
• Subjects: COVID-19; Main protease; MD simulation; Natural products; Papain-like protease; Polyphenols; Virtual screening; COVID-19; MD simulation; Main protease; Natural products; Virtual screening; Polyphenols; Papain-like protease
• ISSN: 2001-0370; 2001-0370
• DOI: 10.1016/j.csbj.2021.09.022

[Display omitted] 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.