[关键词]
[摘要]
目的 在分子对接技术的基础上研究葛根治疗缺血性脑卒中的作用机制。方法 采用分子对接技术将筛选出的葛根的活性分子与选取的21种缺血性脑卒中关键靶点进行对接,通过Cytoscape 3.1.1软件构建多成分-蛋白靶点网络模型。结果 通过分子对接技术虚拟筛选,葛根中有28个活性小分子(比前期研究增加12个),其中有11种成分与10个或10个以上蛋白靶点有比较强烈的相互作用。结论 分子对接技术有助于寻找葛根中治疗缺血性脑卒中的活性成分,同时也给中药复方的多成分、多靶点研究提供新的参考。
[Key word]
[Abstract]
Objective To study the mechanism of Puerariae Radix in the treatment of ischemic stroke by using molecular docking technology. Methods The small molecules of Puerariae Radix based on molecular docking technology docked with 21 key targets protein of cerebral ischemic stroke, and multi-component protein target network was established by Cytoscape 3.1.1 software. Results Through virtual screening of molecular docking technology, 28 active small molecules of Puerariae Radix were chosen, 12 of which were novel small molecules, and it identified that 11 of those compounds had strong interactions with no less than 10 targets. Conclusion The molecular docking can be used to find the active components of Puerariae Radix in treatment of cerebral ischemic stroke, which provide a new reference of studying on the multiple ingredients and targets of Chinese materia medica compounds.
[中图分类号]
[基金项目]
国家自然科学基金资助项目(81073024,81274060)