目的 基于网络药理学和分子对接技术探讨复方丹参滴丸治疗心绞痛的潜在分子机制。方法 通过中药系统网络药理学数据库与分析平台（TCMSP）检索复方丹参滴丸的活性成分，利用GeneCards、Disgnet和TTD数据库检索心绞痛疾病相关靶点，通过String数据库和Metascape开放平台对复方丹参滴丸与心绞痛的交集靶点进行京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析及基因本体论（gene ontology，GO）注释。采用SYBYL2.1软件的Surflex-Dock模块对筛选的核心成分和核心靶点进行分子对接。结果 从复方丹参滴丸中筛选出76种活性化合物，涉及500个潜在靶点。复方丹参滴丸成分靶点与心绞痛疾病靶点取交集，共获得457个交集靶点；复方丹参滴丸治疗心绞痛作用靶标的蛋白相互作用（PPI）网络中共包含158个节点，其中重要的靶点有STAT3、TP53、AKT1、JUN、MAPK1、HSP90AA1等。复方丹参滴丸通过调控炎症反应、凋亡信号通路、积极调节细胞迁移等GO生物过程，参与流体剪切应力与动脉粥样硬化、PI3K-Akt信号通路、MAPK信号通路、HIF-1信号通路、TNF信号通路、IL17信号通路等信号通路，发挥治疗心绞痛的作用。分子对接结果表明筛选得到的活性成分与靶点有较强的结合。结论 运用网络药理学研究方法推测出复方丹参滴丸治疗心绞痛的潜在分子机制及作用靶点，分子对接验证了筛选的关键活性成分与重要靶点具有较强的结合活性。

Objective To explore the potential molecular mechanism of Compound Danshen Dripping Pills in treatment of angina pectoris based on network pharmacology and molecular docking technology. Methods The active ingredients of Compound Danshen Dropping Pills were retrieved through the Traditional Chinese Medicine System Network Pharmacology Database and Analysis Platform (TCMSP), and the angina pectoris-related targets were retrieved using GeneCards, Disgnet and TTD databases. KEGG enrichment analysis and GO enrichment analysis were performed with the intersection targets of angina pectoris. The important signaling pathways and biological processes involved in the anti-angina pectoris of Compound Danshen Dropping Pills were predicted. The Surflex-Dock module of SYBYL2.1 software was used for molecular docking of the screened core components and core targets. Results Total 72 active compounds were screened from Compound Danshen Dropping Pills, involving 500 potential targets. The component targets of Compound Danshen Dropping Pills intersected with the targets of angina pectoris, and 457 intersected targets were obtained. The protein-protein interaction (PPI) network of the target of Compound Danshen Dropping Pills in treatment of angina pectoris contains 158 nodes, of which the important targets are STAT3, TP53, AKT1, JUN, MAPK1, HSP90AA1, etc. Compound Danshen Dropping Pills played a role in treatment of angina pectoris by regulating GO biological processes such as inflammatory response, apoptosis signal pathway and actively regulating cell migration, and participating in fluid shear stress and atherosclerosis, PI3K-Akt signal pathway, MAPK signal pathway, HIF-1 signal pathway, TNF signal pathway and IL17 signal pathway. The results of molecular docking showed that the screened active components had strong binding with the target. Conclusion The potential molecular mechanism and target of Compound Danshen Dropping Pills in treatment of angina pectoris were speculated by using the method of network pharmacology. The molecular docking verified that the selected key active ingredients had strong binding activity with important targets.

R285.5

国家自然科学基金资助项目（81904038）；陕西省科技厅重点研发计划项目（2020SF-277）；陕西中医药大学校级课题（2020GP24）