目的 研究延胡索抗心肌缺血的物质基础及作用机制。方法 通过TCMSP平台筛选到符合条件的目标小分子化合物，运用Maesrto 11.1分子对接软件筛选延胡索中与相应靶点蛋白对接较好的小分子化合物，再运用Cytoscape 3.6.1构建多成分-靶点网络药理图，通过拓扑学分析，阐释其网络特征。结果 在16种心肌缺血靶点对接结果中，8种季铵碱化合物、1种黄酮类、2种叔胺碱类显示出了较好的对接结果。季铵碱类化合物和黄酮类槲皮素对接结果普遍优于叔胺碱类，对接结果中季铵碱打分平均值高于叔胺碱的靶点蛋白有10种。网络药理学结果分析得知多化合物-靶点的网络异质性为0.57，平均相邻节点数3.59，特征网络长度3.02，网络中心度0.21。结论 延胡索季铵碱类化合物黄连碱、巴马汀、去氢紫堇鳞茎碱、药根碱、非洲防己碱、小檗碱，黄酮类槲皮素可能是其治疗心肌缺血的物质基础，延胡索治疗心肌缺血是多成分与多靶点相互作用的结果。

Objective To study the material basis and mechanism of Corydalis Rhizoma in the treatment of myocardial ischemia by using molecular docking technology. Methods In this paper, the target small molecule compounds were screened by TCMSP platform, and Maesrto11.1 software was used to dock the small molecule compounds in Corydalis Rhizoma with the corresponding target protein. Cytoscape 3.6.1 was used to construct multi-component-target network pharmacology figure, and its network characteristics was elucidated by topology analysis. Results Among the 16 myocardial ischemia-related targets, 8 quaternary amine, 1 flavonoid, and 2 tertiary amine bases showed good docking results. The docking results of quaternary amine compounds and flavonoids were generally better than those of tertiary amines. In the docking results, there were 10 kinds of target protein in the quaternary amine base with higher quaternary amine base than tertiary amine base. The results of network pharmacology analysis showed that the network heterogeneity was 0.57, the average number of adjacent nodes was 3.59, the characteristic network length was 3.02, and the network centrality was 0.21. Conclusion Corydalis Rhizoma quaternary amine compounds such as coptisine, palmatine, dehydrocorybulbine, jatrorrhizine, columbamine, berberine, and quercetin may be the material basis for the treatment of myocardial ischemia. Corydalis Rhizoma treatment of myocardial ischemia is the result of the interaction between multi-component and multi-target.

R285.5

“十三五”国家重大专项：花旗松素1类新药发现和综合评价关键技术及其应用研究（2017ZX09301062）；国家自然基金重点项目（81830111）