摘要
目的运用网络药理学与分子对接技术探究麻黄-淫羊藿治疗乳腺癌的作用机制。方法从中药系统药理学数据库与分析平台(TCMSP)获取麻黄、淫羊藿的核心活性成分及作用靶点,通过UniProt数据库下载相关文件,采用Perl软件对靶点基因名进行标准化处理;通过DrugBank、GeneCards、OMIM、PharmGKB及TTD五个数据库获取乳腺癌相关靶点,通过venny2.1.0得到麻黄-淫羊藿药对与乳腺癌交集靶点并绘制韦恩图,通过STRING平台构建交集靶基因蛋白互作(PPI)网络。运用Cytoscape3.8.0软件构建成分-药物-靶点网络图和其中CytoNCA插件进行打分过滤筛选核心靶点。麻黄-淫羊藿药对与乳腺癌交集靶点输入DAVID数据库进行GO和KEGG富集分析。使用AutoDock Vina1.5.7软件对麻黄-淫羊藿核心成分和筛选出的乳腺癌关键靶点进行分子对接。结果获得“麻黄-淫羊藿”药对39种有效活性成分,药物与疾病靶点取交集后获得216个关键靶点,PPI显示核心靶点有丝裂原活化蛋白激酶3(MAPK3)、丝裂原活化蛋白激酶1(MAPK1)、丝氨酸和苏氨酸激酶AKT(AKT1)、B淋巴细胞瘤-2基因(BCL2)、骨髓细胞瘤癌基因(MYC)、转录因子AP-1(JUN)等11种。KEGG富集分析主要涉及癌症通路、脂质和动脉粥样硬化通路等。分子对接显示,麻黄-淫羊藿的主要活性成分与乳腺癌核心靶点之间均能良好结合。结论麻黄-淫羊藿通过多成分、多靶点及多种途径相互作用,证实其治疗乳腺癌具有潜在疗效。
Objective To explore the mechanism of action of Ephedra-Epimedium in the treatment of breast cancer by using network pharmacology and molecular docking technology.Methods The core active ingredients and targets of Ephedra-Epimedium were obtained from TCMSP database,the related files were downloaded from UniProt database,and the targets were standardized with gene names using Perl software;Five databases,DrugBank,GeneCards,OMIM,PharmGKB and TTD,were used to obtain breast cancer-related targets,and the intersecting targets of Ephedra-Epimedium pairs and breast cancer were obtained and plotted as Wayne diagrams by venny 2.1.O,and the protein-protein-interaction(PPI)network of the intersecting targets was constructed by the STRING platform.Cytoscape 3.8.0 software was used to construct the component-drug-target network diagram and CytoNCA plug-in was used for scoring and filtering to screen the core targets.Ephedra-Epimedium drug pairs with breast cancer intersecting targets were entered into the DAVID database for CO and KECG enrichment analysis.AutoDock Vina 1.5.7 software was used to perform molecular docking between the core components of Ephedra-Epimedium and the screened breast cancer key targets.Results 39 active ingredients were obtained from Ephedra-Epimedium,and 216 key targets were obtained from the intersection of drugs and disease targets,and the PPI showed that the core targets were mitogen-activated protein kinase 3(MAPK3),mitogen-activated protein kinase 1(MAPK1),serine and threonine kinase AKT(AKT1),B-lymphoblastoma-2 gene(BCL2),myeloma oncogene(MYC),transcription factor AP-1(JUN),and 11 others.KEGG enrichment analyses were mainly involved in cancer pathways,lipid and atherosclerosis pathways,etc.The molecular docking results showed that there was good binding between the main active components of Ephedra-Epimedium and the core targets of breast cancer.Conclusion:The potential efficacy of Ephedra-Epimedium in the treatment of breast cancer was confirmed through multi-component,multi-target and multiple pathway interactions.
作者
赵雨夕
李秋华
ZHAO Yuxi;LI Qiuhua(Liaoning University of Ttraditional Chinese Medicine,Shenyang 11087,Liaoning,China)
出处
《实用中医内科杂志》
2025年第8期32-36,I0007-I0010,共9页
Journal of Practical Traditional Chinese Internal Medicine
基金
中国博士后科学基金70批面上资助“地区专项支持计划”二等项目(2021MD703842)。
关键词
麻黄-淫羊藿
乳腺癌
网络药理学
分子对接
ephedra-epimedium
breast cancer
network pharmacology
molecular docking
