Polyphenols as Potential Inhibitors of SARS-CoV-2 RNA Dependent RNA Polymerase (RdRp)

被引:13
作者
Wu, Yifei [1 ]
Crich, David [2 ]
Pegan, Scott D. [3 ]
Lou, Lei [1 ]
Hansen, Madelyn C. [4 ]
Booth, Carson [4 ]
Desrochers, Ellison [4 ]
Mullininx, Lauren Nicole [4 ]
Starling, Edward B. [4 ]
Chang, Kuan Y. [5 ]
Xie, Zhong-Ru [1 ]
机构
[1] Univ Georgia, Coll Engn, Sch Elect & Comp Engn, Athens, GA 30602 USA
[2] Univ Georgia, Coll Pharm, Dept Pharmaceut & Biomed Sci, Athens, GA 30602 USA
[3] Univ Calif Riverside, Sch Med, Div Biomed Sci, Riverside, CA 92521 USA
[4] Univ Georgia, Franklin Coll Arts & Sci, Athens, GA 30602 USA
[5] Natl Taiwan Ocean Univ, Dept Comp Sci & Engn, Keelung 202, Taiwan
关键词
COVID-19; polyphenol; natural product; antiviral; molecular docking; MD simulation; remdesivir; drug discovery; virtual screening; RESPIRATORY SYNDROME CORONAVIRUS; RESVERATROL; REPLICATION; PROTEIN; ANTIOXIDANTS; SOLUBILITY; CHARMM36; GUI; DNA;
D O I
10.3390/molecules26247438
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
An increasing number of studies have demonstrated the antiviral nature of polyphenols, and many polyphenols have been proposed to inhibit SARS-CoV or SARS-CoV-2. Our previous study revealed the inhibitory mechanisms of polyphenols against DNA polymerase alpha and HIV reverse transcriptase to show that polyphenols can block DNA elongation by competing with the incoming NTPs. Here we applied computational approaches to examine if some polyphenols can also inhibit RNA polymerase (RdRp) in SARS-CoV-2, and we identified some better candidates than remdesivir, the FDA-approved drug against RdRp, in terms of estimated binding affinities. The proposed compounds will be further examined to develop new treatments for COVID-19.
引用
收藏
页数:12
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