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 · Computational and Structural Biotechnology Journal · 2021
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.