金银花中抗手足口病毒HEV71活性成分的虚拟筛选

Virtual screening of anti-HEV71 active components from Lonicera japonica

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 investigate hand-foot-and-mouth virus HEV71 natural inhibitors from Lonicera japonica by virtual screening. Methods：U- sing HEV71 capsid protein as a receptor, a self-built compounds from Lonicera japonica database was established. Each compound as a lig- and in the database was screened virtually by running AutoDock Vina with a novel virtual screening tool＇ PyRx. The binding mode of obtained small molecular inhibitors to HEV71 were analyzed, and the three-dimensional model of each effective ligand-receptor pair was simulated by Discovery Studio Visualizer. Results ：Three potential active HEV71 inhibitors loniflavone ,3,5-O-methyl loniflavone and 3,5- dicaffeoylquinic acid from Lonicera japonica were obtained by virtual screening. Conclusion：By using PyRx to run AutoDock Vina, three novel HEV71 inhib- itors were screened out from Lonicera japonica. The anti-HEV71 activity of Lonicera japonica is supported by the virtual screening results, which will be helpful for understanding the anti-HEV71 molecular mechanism of Lonieera japonica.