复方脑脉通治疗缺血性脑中风多靶点作用的分子对接

Molecular docking in Naomaitong Formula preparations multi-target effect on ischemic stroke

目的复方脑脉通用于治疗缺血性脑中风具有重要的意义,在分子对接的基础上筛选复方脑脉通的活性成分并阐明其作用机制。方法将缺血性脑中风的21个关键蛋白靶点与筛选得到的278个复方脑脉通活性分子进行对接。并将具有10个或10个以上靶点的活性分子通过Cytoscape 3.1.1软件建立成分-靶点网络模型进行网络分析。结果脑缺血关键蛋白靶点对接得分大于5.0的活性分子中,川芎有19个,大黄有19个,葛根有16个,人参有4个。结论经过分子对接技术筛选得到的58个活性小分子,仍然需要经过传统的药理学实验进行验证。

AIM Naomaitong Formula is important for the treatment of ischemic stroke. Molecular docking technology is used to screen active small molecules and to analyze the mechanism of action of Naomaitong Formula. METHODS Twenty-one key targets proteins related with cerebral ischemia were docked with 278 active com- pounds of Naomaitong Formula identified through screening. Meanwhile, multi-component protein target network was established by software Cytoscape 3. 1.1 to analyze the active molecules with ten or more targets. RESULTS Among 58 active molecules identified in this study with very strong interactions （scoring higher than 5.0 ）, Chuanxiong Rhizoma, Rhei Radix et Rhizoma, Puerariae lobatae Radix and Ginseng Radix et Rhizoma have nine- teen, nineteen, sixteen, four active molecules, respectively. CONCLUSION The method of virtual screening based on molecular docking can be used to find active components of Naomaitong Formula in the treatment of cere- bral ischemia. Identified molecules still need to be confirmed by traditional methods.