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
School of Electrical and Computer Engineering, College of Engineering, University of Georgia, Athens 30602, GA, USA.
Division of Biomedical Sciences., School of Medicine, University of California Riverside, 92521, CA, USA.
Comput Struct Biotechnol J. 2021;19:5371-5380. doi: 10.1016/j.csbj.2021.09.022. Epub 2021 Sep 20.
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.
自新冠疫情爆发以来，尽管世界各地的科学家在开发新冠病毒新疗法方面付出了巨大努力，但除了瑞德西韦（Veklury）之外，没有其他药物获得美国食品药品监督管理局（FDA）的批准。因此，迫切需要找到一些针对新冠病毒的替代抗病毒疗法。由于多酚已被证明具有抗病毒活性，我们在此对400多种多酚进行了大规模虚拟筛选。确定了几种先导化合物，如矮牵牛素3 - O -（6″-对香豆酰葡萄糖苷），它们具有良好的结合亲和力和令人信服的结合机制。分析对接结果和药物代谢动力学（ADME）性质，有助于了解排名靠前的候选药物的潜在疗效，并为未来药物开发确定目标蛋白上的关键残基。
