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