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目的:通过计算机虚拟筛选金银花中具有抗人源手足口病毒Human Enterovirus 71(HEV71)的天然抑制剂。方法:以HEV71病毒衣壳蛋白为靶蛋白,通过PyRx运行Auto Dock Vina,对自建数据库中的金银花天然化合物进行虚拟筛选;用Discovery Studio Visualizer对小分子抑制剂与HEV71的结合模式进行3D建模,分析了得到的小分子抑制剂与HEV71之间的结合情况。用同样的方法对茯苓中的化合物进行虚拟筛选,作为对照。结果:虚拟筛选出了3个金银花中具有潜在活性的化合物:loniflavone,3’-Omethyl loniflavone和3,5-dicaffeoylquinic acid。结论:虚拟筛选结果支持金银花具有抑制HEV71病毒活性,并且为金银花抗手足口病的分子机制研究提供了参考。
OBJECTIVE: To screen a natural inhibitor of Human Enterovirus 71 (HEV71) against human source foot-and-mouth disease virus in honeysuckle by computer virtual screening. Methods: HEV71 capsid protein was used as the target protein, and Auto Dock Vina was run by PyRx to screen the natural compounds of honeysuckle in the self-built database. The binding mode of small molecule inhibitor and HEV71 was 3D modeled by Discovery Studio Visualizer , The binding between the obtained small molecule inhibitor and HEV71 was analyzed. In the same way, the compounds in Poria were screened as a control. RESULTS: Three potential compounds of loniflora were screened out: loniflavone, 3’-Omethyl loniflavone and 3,5-dicaffeoylquinic acid. Conclusion: The results of the virtual screening support that Honeysuckle inhibits the activity of HEV71 virus and provides a reference for the molecular mechanism of anti-hand-foot-mouth disease in honeysuckle.