目的 基于网络药理学和分子对接方法，探讨乳块消颗粒治疗乳腺癌的作用机制。方法 利用HPLC-Q-TOF-MS法、中药系统药理学数据库和分析平台(TCMSP)及学术资源平台(知网)，筛选出乳块消颗粒的活性成分及作用靶点。同时，利用GeneCard、TCMID、TCMSP及DisGeN-ET数据库，检索并筛选获得与乳腺癌相关的基因。利用String数据库建立靶点蛋白互作网络，并进行可视化展示。借助David数据库，进行基因本体(GO)富集分析和KEGG通路富集分析。此外，采用Auto Dock Vina软件进行分子对接研究，以得出核心靶点与对应活性成分之间的相互作用。结果 最终建立了含74个核心靶点的"药物-成分-靶点-疾病"网络。GO功能分析揭示了这些靶点作要与生物过程和分子功能有关，而KEGG通路富集分析则提示它们与癌症通路、免疫系统、肿瘤细胞增殖与凋亡有关。分子对接结果表明，乳块消颗粒中的多种活性成分与EG-FR、HSP90AA1及MAPK1具有良好的结合能力。结论 乳块消颗粒治疗乳腺癌的机制可能涉及对免疫系统及肿瘤细胞增殖与凋亡的调节。
Mechanism of RuKuaiXiao Granules in Treatment of Breast Cancer Based on Network Pharmacology
OBJECTIVE This study aims to elucidate the mechanism underlying the therapeutic efficacy of RuKuaiXiao granules in breast cancer utilizing network pharmacology and molecular docking methodolo-gies.METHODS The identification of potential active constituents and targets of RuKuaiXiao granules involved the utilization of HPLC-Q-TOF-MS,Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP),as well as pertinent academic repositories such as CNKI.Simultaneously,genes intricately associated with breast cancer were retrieved and filtered through GeneCard,TCMID,TCMSP,and DisGeNET databases.The construc-tion of a visualized target protein interaction network was accomplished utilizing the String database.Subsequent gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment a-nalysis were conducted with assistance from the David database.Additionally,molecular docking simulations emplo-ying AutoDock Vina software were executed to delineate the interaction between core targets and their corresponding bioactive constituents.RESULTS The establishment of a comprehensive"drug-component-target-disease"network revealed 74 pivotal targets.GO functional analysis elucidated their involvement in crucial biological processes and molecular functions,while KEGG pathway enrichment analysis indicated their association with cancer-related path-ways,immune system modulation,as well as tumor cell proliferation and apoptosis.Molecular docking outcomes dem-onstrated favorable binding interactions between diverse active constituents within RuKuaiXiao granules and key tar-gets such as EGFR,HSP90AA1,and MAPK1.CONCLUSION The mechanism underlying the therapeutic action of RuKuaiXiao granules in breast cancer treatment likely entails modulation of the immune system alongside regulation of tumor cell proliferation and apoptosis processes.
RuKuaiXiao GranulesBreast cancerNetwork pharmacologyMechanism of action
万方数据
维普
