基于网络药理学和分子对接技术探讨桃仁-红花药对治疗心肌缺血的作用机制  

The Mechanism of Taoren-Honghua in the Treatment of Myocardial Ischaemia Based on Network Pharmacology and Molecular Docking

作　　者：朱恒岳 柯于鹤[1] ZHU Hengyue;KE Yuhe(Hubei University of Chinese Medicine,Wuhan 430060,China)

机构地区：[1]湖北中医药大学,湖北武汉430060

出　　处：《湖北民族大学学报(医学版)》2025年第1期15-20,共6页Journal of Hubei Minzu University(Medical Edition)

摘　　要：目的探讨桃仁-红花药对治疗心肌缺血的相关作用机制。方法TCMSP数据库分别检索桃仁、红花得到其有效成分,使用口服生物利用度、类药性作为筛选条件进一步筛选其有效成分,在GeneCards、OMIM数据库上使用检索词“Myocardial ischemia”,得到疾病相关靶点,通过筛选后进一步得到疾病与药物的共同作用靶点,利用Cytoscape软件绘制药物有效成分与疾病靶点的互作图,通过String数据库构建靶点蛋白的互作网络图,并通过GO功能及KEGG信号通路富集分析,最后进行分子对接,确定桃仁-红花药对的主要活性成分。结果得到桃仁-红花药对有效成分45个,疾病潜在靶点3043个,疾病与药物共同靶点146个,KEGG通路富集分析显示显著富集的信号通路包括高级糖基化终末产物-受体信号通路、IL-17信号通路、TNF信号通路、流体剪切应力、前列腺癌等。分子对接显示木犀草素、槲皮素、山柰酚可能为药对的关键活性成分。结论桃仁-红花药对可能通过抑制蛋白质分子环氧合酶2(COX-2),调节环氧合酶1(COX-1),抑制白细胞介素-17(IL-17)信号通路、肿瘤坏死因子(TNF)信号通路来治疗心肌缺血。Objective To explore the mechanism of Taoren-Honghua in the treatment of Myocardial Ischaemia based on network pharmacology and molecular docking.Methods The active ingredients of Taoren-Honghua were obtained by searching TCMSP database respectively,and the active ingredients were further screened by using oral bioavailability and drug-like properties as the screening conditions,and the search term“Myocardial ischemia”was used to obtain the disease-related targets by using the search term"Myocardial ischemia"in the genecards and OMIM databases,and the disease-drug co-action targets were further obtained by using cytoscape software.Disease-related targets were obtained through the screening of the disease and drug targets,the interactions between active ingredients and disease targets were mapped using cytoscape software,the interactions of target proteins were constructed through the String database,and the GO function and KEGG signaling pathway were analyzed through enrichment,and finally molecular docking was carried out to determine the main active ingredients of the Taoren-Honghua.Results Forty-five active ingredients of Taoren-Honghua were obtained,with 3043 potential disease targets and 146 disease-drug common targets.KEGG pathway enrichment analysis showed that the significantly enriched signaling pathways included advanced glycosylation end-product-receptor signaling pathway,IL-17 signaling pathway,TNF signaling pathway,fluid shear stress,and prostate cancer.Molecular docking revealed that luteolin,quercetin,and kaempferol may be the key active components of Taoren-Honghua.Conclusion The Taoren-Honghua may treat myocardial ischemia by inhibiting COX-2,modulating COX-1,inhibiting IL-17 signaling pathway,and TNF signaling pathway.

关 键 词：桃仁红花 网络药理学 心肌缺血 分子对接 

分 类 号：R285[医药卫生—中药学]