Molecular docking revealed the binding of nucleotide/side inhibitors to Zika viral polymerase solved structures

被引:31
作者
Elfiky, A. A. [1 ,2 ,3 ]
Ismail, A. M. [1 ,4 ]
机构
[1] Cairo Univ, Dept Biophys, Fac Sci, Giza, Egypt
[2] Abdus Salam Int Ctr Theoret Phys, Quantitat Life Sci Dept, Str Costiera, Trieste, Italy
[3] Univ Alberta, Fac Pharm & Pharmaceut Sci, Edmonton, AB, Canada
[4] Univ Alberta, Fac Med & Dent, Biochem Dept, Edmonton, AB, Canada
关键词
Zika virus; RNA-dependent RNA polymerase; molecular docking; drug protein interaction; NS5 solved structure; CRYSTAL-STRUCTURE; VIRUS NS5; SOFOSBUVIR; MECHANISM; DISCOVERY; CONFORMATION; RESISTANCE; DRUGS;
D O I
10.1080/1062936X.2018.1454981
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A new Zika virus (ZIKV) outbreak started in 2015. According to the World Health Organization, 84 countries confirmed ZIKV infection. RNA-dependent RNA polymerase (RdRp) was an appealing target for drug designers during the last two decades. Through molecular docking, we screened 16 nucleotide/side inhibitors against ZIKV RdRp. While the mode of interaction with ZIKV is different from that in the hepatitis C virus (HCV), nucleotide/side inhibitors in this study (mostly anti-HCV) showed promising binding affinities (-6.2 to -9.7 kcal/mol calculated by AutoDock Vina) to ZIKV RdRp. Setrobuvir, YAK and, to a lesser extent, IDX-184 reveal promising results compared to other inhibitors in terms of binding ZIKV RdRp. These candidates would be powerful anti-ZIKV drugs.
引用
收藏
页码:409 / 418
页数:10
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