基于分子对接模拟预测复方脑脉通治疗缺血性脑卒中的物质基础  

Simulation and Prediction of the Material Foundation of Naomaitong Formula for Ischemic Stroke Based on Molecular Docking Technology

作　　者：朱冬宁[1] 吴纯伟 陈驰[1] 梁生旺[1] 王淑美[1] 

机构地区：[1]广东药科大学/广东高校中药质量工程技术研究中心/国家中医药管理局中药数字化质量评价技术重点研究室,广东广州510006

出　　处：《中药材》2017年第3期673-679,共7页Journal of Chinese Medicinal Materials

基　　金：国家自然科学基金(81274060;81473413)

摘　　要：目的:运用分子对接技术虚拟筛选复方脑脉通的活性分子,探索复方脑脉通的有效物质基础。方法:选取与脑缺血有关的42个关键蛋白靶标,采用分子对接技术对前期实验得到的能在大鼠血中被辨识和发现的复方脑脉通中的22个化合物进行联合筛选研究,并采用Cytoscape 3.2.1软件建立多成分-蛋白靶标网络模型。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11个小分子与12个以上的靶标蛋白存在相互作用。结论:基于分子对接的虚拟筛选方法可用来寻找脑脉通中治疗脑缺血的活性成分,这些小分子在复方脑脉通调控脑缺血的多个发病环节起到至关重要的作用。Objective：To study the bioactive molecule of Naomaitong formula in the treatment of ischemic stroke on the basis of molecular docking technology,to explore the basis of effective substance of Naomaitong formula. Methods ：42 key targets protein of cere- bral ischemia were selected ,on the basis of molecular docking technology ,22 small molecules of Naomaitong which identified by previ- ous research were combined screening to research. The multi-component protein target network was established by Cytoscape 3.2. 1 soft- ware. Results：There were eleven active small molecules of Naomaitong combined with more than twelve protein targets after molecular docking. Conclusion ： The method of virtual screening based on molecular docking can be used to find the active components of Naomai- tong in treatment of cerebral ischemia, which play an important role in the regulation of multiple pathogenesis of cerebral ischemia.

关 键 词：脑脉通 分子对接 虚拟筛选 脑缺血 多靶标 

分 类 号：R285.5[医药卫生—中药学]