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

doi:10.6023/cjoc201807053

Chin. J. Org. Chem. ›› 2019, Vol. 39 ›› Issue (3): 786-792.DOI: 10.6023/cjoc201807053 Previous Articles Next Articles

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寨卡病毒抑制剂的虚拟筛选、设计、合成及生物活性研究

李彦忠, 齐思佳, 徐彦浩, 夏成才, 段桂运

泰山医学院药学院泰安 271000

收稿日期:2018-07-28 修回日期:2018-10-09 发布日期:2018-10-26
通讯作者: 段桂运 E-mail:Duanguiyun@126.com
基金资助:
国家自然科学基金（No.81671395）资助项目.

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

Li Yanzhong, Qi Sijia, Xu Yanhao, Xia Chengcai, Duan Guiyun

School of Pharmacy, Taishan Medical University, Taian 271000

Received:2018-07-28 Revised:2018-10-09 Published:2018-10-26
Contact: 10.6023/cjoc201807053 E-mail:Duanguiyun@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (No. 81671395).

1. Virtual Screening, Design, Synthesis and Biological Activity of Zika Virus Inhibitors.PDF(1283KB)

Abstract

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).

Key words: ZIKV inhibitor, virtual screening, structure-activity relationship (SAR), structural transformation

Cite this article

Li Yanzhong, Qi Sijia, Xu Yanhao, Xia Chengcai, Duan Guiyun. Virtual Screening, Design, Synthesis and Biological Activity of Zika Virus Inhibitors[J]. Chin. J. Org. Chem., 2019, 39(3): 786-792.

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寨卡病毒抑制剂的虚拟筛选、设计、合成及生物活性研究

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

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