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.
【저자키워드】 COVID-19, main protease, natural products, Virtual screening, MD simulation, Papain-like protease, polyphenols, 【초록키워드】 Efficacy, Remdesivir, drug, Antiviral treatment, FDA, ADME, binding affinity, outbreak, mechanisms, binding, antiviral activities, residue, Compound, effort, drug candidate, target protein, shown, approved, conducted, docking result, Petunidin, treatments for COVID-19, 【제목키워드】 polyphenol, treatments of COVID-19,