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分子对接揭示了核苷酸/侧抑制剂与寨卡病毒聚合酶解决结构的结合。

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

机构信息

a Biophysics Department, Faculty of Sciences , Cairo University , Giza , Egypt.

b Quantitative Life Science Department, The Abdus Salam International Center for Theoretical Physics , Strada Costiera , Trieste , Italy.

出版信息

SAR QSAR Environ Res. 2018 May;29(5):409-418. doi: 10.1080/1062936X.2018.1454981.

Abstract

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.

摘要

2015 年,新一轮寨卡病毒(ZIKV)疫情爆发。据世界卫生组织称,已有 84 个国家确认了寨卡病毒感染。在过去的二十年中,RNA 依赖性 RNA 聚合酶(RdRp)一直是药物设计师的一个有吸引力的目标。通过分子对接,我们筛选了 16 种针对 ZIKV RdRp 的核苷酸/侧抑制剂。虽然与丙型肝炎病毒(HCV)的相互作用模式不同,但本研究中的核苷酸/侧抑制剂(主要是抗 HCV)对 ZIKV RdRp 表现出有希望的结合亲和力(通过 AutoDock Vina 计算为-6.2 至-9.7 kcal/mol)。与其他抑制剂相比,Setrobuvir、YAK 和在较小程度上的 IDX-184 在结合 ZIKV RdRp 方面显示出有希望的结果。这些候选药物将是强大的抗寨卡病毒药物。

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