基于分子对接技术模拟预测大黄用于缺血性脑中风的物质基础

Simulation and Prediction of Material Foundation of Rhei Radix et Rhizoma for Ischemic Stroke Based on Molecular Docking Technology

目的:运用分子对接技术虚拟筛选大黄中的活性分子,探索大黄的有效物质基础。方法:选取与脑缺血有关的21个关键蛋白靶点,采用分子对接技术对大黄所含52种化合物进行联合筛选研究,并采用Cytoscape 2.8.1软件建立多成分-蛋白靶点网络模型。结果:通过分子对接虚拟筛选治疗缺血性脑中风的活性小分子,其中有23个与10个以上的靶点有比较强烈的相互作用。结论:基于分子对接的虚拟筛选方法可用来寻找大黄中治疗脑缺血的活性成分,同时也给中药复方的多作用靶点研究提供新的参考。

Objective： To apply molecular docking technology for virtual screening of active molecules of Rhei Radix et Rhizoma,and to explore the effective substances. Methods： 21 key targets proteins related with cerebral ischemia with 52 compounds of Rhei Radix et Rhizoma based on molecular docking technology were combined to select active small molecules. Meanwhile,multi-component protein target network was established by software Cytoscape 2. 8. 1. Results： It was identified that 23 of those compounds had strong interactions with no less than 10 targets by virtual screening of molecular docking. Conclusion： The method of virtual screening based on molecular docking can be used to find the active components of Rhei Radix et Rhizoma in treatment of cerebral ischemia. It provides the reference for research on multi-targets of Chinese medicine compound.