基于网络药理学和分子对接技术探讨红花黄色素注射液治疗心肌缺血的作用机制  

The Mechanism of Treating Myocardial Ischemia by Safflor Yellow Injection Based on Network Pharmacology and Molecular Docking

作　　者：梁五林 崔爽 张明倩 祝娜 张硕峰[1,3] 贾占红 LIANG WuLin;CUI Shuang;ZHANG Mingqian;ZHU Na;ZHANG Shuofeng;JIA Zhanhong(School of Chinese Materia Medica of Beijing University of Chinese Medicine,Beijing 102488,China;School of Pharmacy,Minzu University of China,Beijing 100081,China;Department of Tibetan Medicine,Tibet University of Tibetan Medicine,Lasa 850030,China)

机构地区：[1]北京中医药大学中药学院,北京102488 [2]中央民族大学药学院,北京100081 [3]西藏藏医药大学藏药系,西藏拉萨850030

出　　处：《西部中医药》2023年第5期23-32,共10页Western Journal of Traditional Chinese Medicine

基　　金：西藏自治区重大科技专项(XZ201801-GA-16)。

摘　　要：目的:通过网络药理学和分子对接技术探讨红花黄色素注射液治疗心肌缺血的作用机制。方法:使用Targetnet、CTD、STITCH、ChEMBL等数据库获取红花黄色素注射液相关靶点;利用人类基因数据库和在线孟德尔人类遗传数据库搜集疾病靶点,找出红花黄色素注射液与疾病的共有交集靶点;利用STRING数据库和Cytoscape软件绘制靶点蛋白互作网络,利用DAVID数据库对靶点进行基因本体论功能富集分析(gene ontology,GO)和KEGG富集分析(kyoto encyclopedia of genes and genomes,KEGG);利用Cytoscape软件构建成分-靶点-信号通路网络;在RyRx中调用AutoDock Vina算法进行模拟对接。结果:共获得红花黄色素注射液靶点90个,包括治疗心肌缺血靶点54个;白细胞介素6、肿瘤坏死因子、热休克蛋白90α家族A类成员1、淀粉样前体蛋白、基质金属蛋白酶9、半胱天冬氨酸蛋白酶8、雌激素受体1、过氧化物酶体增生激活受体γ、诱导型一氧化氮合酶2、细胞间黏附分子1为核心靶点。GO功能富集得到392个GO条目(P<0.05),KEGG通路富集得到17条信号通路(P<0.05),主要涉及肿瘤、病毒性心肌炎、凋亡、NOD样受体、Toll样受体(Toll like receptor,TLR)等信号通路。分子对接结果显示,主要活性成分与靶点亲和作用较好。结论:红花黄色素注射液治疗心肌缺血具有多基因多通路参与的特点,可能与调控炎性反应、氧化应激、细胞凋亡等有关。Objective:To discuss the mechanism of safflor yellow injection in the treatment of myocardial ischemia via network pharmacology and molecular docking.Methods:The targets related to safflor yellow injection were obtained by using Targetnet,CTD,STITCH and ChEMBL;disease targets were collected by utilizing GeneCards and OMIM,to find out the common intersection targets between safflor yellow injection and disease;target-protein interaction network was drawn by applying STRING database and Cytoscape software,GO and KEGG of the targets were carried out by using DAVID database;the network of component-target-signaling pathway was constructed by using Cytoscape software;molecular docking was carried out through AutoDock Vina algorithm of RyRx.Results:Ninety targets of safflor yellow injection were obtained,containing 54 targets for treatment of myocardial ischemia;IL-6,TNF,HSP90AA1,APP,MMP9,CASP8,ESR1,PPARG,NOS2 and ICAM1 were core targets.There were 392 GO items gained by GO functional enrichment(P<0.05),and 17 signaling pathways by KEGG pathways(P<0.05),mainly referring to tumor,viral myocarditis,apoptosis,NODlike receptors,TLR and other signaling pathways.The results of molecular docking show that the main active ingredients have good affinity with the targets.Conclusion:Safflor yellow injection in the treatment of myocardial ischemia is characterized by multiple genes and pathways,possibly related to regulating inflammatory reaction,oxidative stress and cellular apoptosis.

关 键 词：心肌缺血 网络药理学 分子对接 红花黄色素注射液 作用机制 

分 类 号：R285.5[医药卫生—中药学]