基于网络药理学结合分子对接技术探索银丹心泰滴丸治疗心绞痛的机制  

Mechanism of Yindan Xintai Dropping Pills in treating angina pectoris based on network pharmacology combined with molecular docking technology

作　　者：高冉冉[1] 李雯莉[1] 王莹[2] 曹阳 GAO Ranran;LI Wenli;WANG Ying;CAO Yang(Emergency-Trauma Center,The First Affiliated Hospital of Xinjiang Medical University,Urumqi 830011,China;Department of Medical Management,The First Affiliated Hospital of Xinjiang Medical University,Urumqi 830011,China)

机构地区：[1]新疆医科大学第一附属医院急救创伤中心,新疆乌鲁木齐830011 [2]新疆医科大学第一附属医院医务部医务管理科,新疆乌鲁木齐830011

出　　处：《现代药物与临床》2025年第2期277-285,共9页Drugs & Clinic

基　　金：新疆维吾尔自治区自然科学基金资助项目(2024D01C173)。

摘　　要：目的结合网络药理学和分子对接技术探究银丹心泰滴丸治疗心绞痛的活性成分和作用机制。方法运用TCMSP、ETCM、BATMA-TCM、HERB数据库收集银丹心泰滴丸中4味药材的成分和靶点,并从GeneCards、OMIM、DisGeNET数据库获取心绞痛的靶点。通过Cytoscape软件构建银丹心泰滴丸治疗心绞痛的活性成分和交集靶点网络图;采用STRING数据库构建交集靶点的蛋白相互作用网络图;运用欧易云平台进行基因本体(GO)和京都基因与基因组百科全书(KEGG)富集分析;采用分子对接技术验证银丹心泰滴丸治疗心绞痛的核心成分和靶点的结合强度。结果银丹心泰滴丸活性成分有33种,其中异银杏叶素、银杏新内酯、银杏内酯B、槲皮素、丹参酮I、隐丹参酮、绞股蓝皂苷XXVIII、绞股蓝素和(−)-龙脑等为其治疗心绞痛的核心成分;银丹心泰滴丸治疗心绞痛的交集靶点有53个,主要有免疫炎症因子白细胞介素(IL)-1B、IL-6、肿瘤坏死因子(TNF)、IL-8和细胞间黏附分子1(ICAM1),血管新生因子血管内皮生长因子(VEGF)、人纤溶酶原激活物抑制剂1(SERPINE1)、内皮素1(EDN1)、内皮型一氧化氮合酶(NOS)2和NOS3;银丹心泰滴丸治疗心绞痛参与IL-17、TNF、核因子-κB(NF-κB)和缺氧诱导因子-1(HIF-1)等信号通路。分子对接证实银丹心泰滴丸的核心活性成分与心绞痛靶点的结合力较强。结论挖掘了银丹心泰滴丸治疗心绞痛的活性成分、治疗靶点和调控机制,为后期银丹心泰滴丸的机制探索和个性化治疗提供参考。Objective To investigate the active components and mechanism of Yindan Xintai Dropping Pills in treatment of angina pectoris by network pharmacology and molecular docking technology.Methods To collect the components and targets of 4 herbs in Yindan Xintai Dropping Pills by TCMSP,ETCM,BATMA-TCM and HERB databases,and obtain the targets of angina pectoris from GeneCards,OMIM,and DisGeNET databases.The active components and intersection targets network of Yindan Xintai Dropping Pills in treatment of angina pectoris were constructed by Cytoscape software.To construct the protein interaction map of intersection targets by using STRING database.GO and KEGG was carried out using Ouyi Cloud platform.To verify the binding strength of the core components and targets of Yindan Xintai Dropping Pills in treatment of angina pectoris by molecular docking technology.Results There were 33 active components in Yindan Xintai Dropping Pills,isoginkgetin,bilobalide,ginkgolide B,quercetin,tanshinone I,cryptotanshinone,gypenoside XXVIII,gypsogenin and(-)-borneol were the core components in treatment of angina pectoris.There were 53 intersection targets of Yindan Xintai Dropping Pills in treatment of angina pectoris,including immunoinflammatory factors IL-1B,IL-6,TNF,CXCL8,and ICAM1,angiogenesis factors VEGF,SERPINE1,EDN1,NOS2,and NOS3.Yindan Xintai Dropping Pills in treatment of angina pectoris was involved in IL-17,TNF,NF-κB,and HIF-1 signaling pathways.Molecular docking confirmed that the core active components of Yindan Xintai Dropping Pills had strong binding force with angina pectoris targets.Conclusion The active ingredients,therapeutic targets and regulatory mechanisms of Yindan Xintai Dropping Pills in treatment of angina pectoris were explored,which provides a reference for the mechanism exploration and personalized treatment of Yindan Xintai Dropping Pills in the later stage.

关 键 词：银丹心泰滴丸 心绞痛 网络药理学 分子对接 异银杏叶素 丹参酮I 绞股蓝素 龙脑 

分 类 号：R285[医药卫生—中药学] R286.2[医药卫生—中医学]