抗EV713C蛋白酶活性中草药单体的虚拟筛选

Virtual screening of Chinese herbal monomer against EV71 3C protease

目的 通过虚拟筛选寻找抑制肠道病毒71型(EV71)3C蛋白酶活性的中药单体化合物。方法 从TCM Database@Taiwan数据库下载抗病毒中药的1998个化合物作为筛选对象,以EV71 3C蛋白酶为药物靶点,利用Auto Dock Vina进行分子对接,模拟中草药单体与EV71 3C蛋白酶的结合,根据结合自由能大小对中药单体进行排序;使用Discovery Studio2018 Visualizer对得分≤-37.673 kJ/mol的中草药单体与EV71 3C蛋白酶进行相互作用分析,观察其结合模式。结果 虚拟筛选得到2个与EV71 3C蛋白酶结合较好的中药单体,分别是原花青素B5(procyanidin B5)和1,2,3,6-四-O-没食子酰基-β-D-葡萄糖(1,2,3,6-tetra-O-galloyl-β-D-glucose)。结论 从传统中药中筛选出抗EV71 3C蛋白酶的候选中药单体,为体外抗EV71实验研究提供参考。

Objective To search for Chinese herbal monomer with the antiviral activity of enterovirus 71(EV71)3C protease by virtual screening.Methods A total of 1998 monomers from antiviral Chinese herbs downloaded from TCM Database@Taiwan database were chosen as screening ligands,and EV71 3C protease was selected as a target.The binding mode of Chinese herbal monomer and EV71 3C protease was simulated through the molecular docking tools of AutoDock Vina.The monomers were sorted according to the binding free energy.The binding poses of the monomers with docking scores less than?37.673 kJ/mol were visualized by Discovery Studio 2018 Visualizer program.Results Two monomers,namely,procyanidin B5 and 1,2,3,6-tetra-O-galloyl-β-D-glucose,were obtained with the lowest binding energies.Conclusion The promising candidate monomers with anti-EV71 3C protease activity were screened out from traditional Chinese medicine,providing an alternative method for further development of therapeutically useful anti-EV71 agents.