Citation: Li Yanzhong, Qi Sijia, Xu Yanhao, Xia Chengcai, Duan Guiyun. Virtual Screening, Design, Synthesis and Biological Activity of Zika Virus Inhibitors[J]. Chinese Journal of Organic Chemistry, ;2019, 39(3): 786-792. doi: 10.6023/cjoc201807053 shu

Virtual Screening, Design, Synthesis and Biological Activity of Zika Virus Inhibitors

School of Pharmacy, Taishan Medical University, Taian 271000

Corresponding author: Duan Guiyun, Duanguiyun@126.com
Received Date: 28 July 2018
Revised Date: 9 October 2018
Available Online: 26 March 2018
Fund Project: the National Natural Science Foundation of China 81671395Project supported by the National Natural Science Foundation of China (No. 81671395)

Figures(7)

NS5 is a protein component which plays a main role in replication of Zika virus, and its component part-methyl-transferase (5M5B) is the central participants of virus replication and host innate immune response. So it is used as the preferred protein of potential antiviral drugs development. Using 5M5B as receptors and using its binding sites to screen with over 2 million small molecule compounds, the leading compounds of anti-Zika virus were obtained. The structural optimization, activity prediction, chemical synthesis and pharmacological activity of the leading compound were studied. All the synthesized compounds were characterized by ¹H NMR and ¹³C NMR. The antiviral activity of compound 3a is better than that of ribavirin (IC₅₀=(7.69±0.36) μmol·L^-1 for 3a vs IC₅₀=(8.15±0.42) μmol·L^-1 for ribavirin).
- ZIKV inhibitor,
- virtual screening,
- structure-activity relationship (SAR),
- structural transformation
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