Molecular docking revealed the binding of nucleotide/side inhibitors to Zika viral polymerase solved structures |
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| Authors: | A. A. Elfiky A. M. Ismail |
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| Affiliation: | 1. Biophysics Department, Faculty of Sciences, Cairo University , Giza, Egypt;2. Quantitative Life Science Department, The Abdus Salam International Center for Theoretical Physics, Strada Costiera , Trieste, Italy;3. Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta , Edmonton, AB, Canada abdo@sci.cu.edu.egaelfiky@ictp.itabdo.mohamed@ualberta.ca;7. Biochemistry Department, Faculty of Medicine and Dentistry, University of Alberta , Edmonton, AB, Canada |
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| 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. |
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| Keywords: | Zika virus RNA-dependent RNA polymerase molecular docking drug protein interaction NS5 solved structure |
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