| Autor: |
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 |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 5371-5380 (2021) |
| Druh dokumentu: |
article |
| ISSN: |
2001-0370 |
| DOI: |
10.1016/j.csbj.2021.09.022 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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