利用网络药理学和分子对接技术探讨乳腺康注射液治疗乳腺癌(Breast Canc-er，BC)的有效成分和作用机制。通过TCMSP数据库和查询文献获取乳腺康注射液中的中药活性成分及其作用靶点，检索乳腺癌疾病相关靶点，两者取交集后，使用Cytoscape 3。9。0 建立"药物-成分-共同靶点"网络。将共同靶点输入String数据库，构建蛋白质-蛋白质相互作用(PPI)网络图。将相同的靶基因输入DAVID 数据库进行基因本体(gene ontology，GO)富集分析和京都基因与基因组百科全书(kyoto encyclopedia of genes and genomes，KEGG)富集分析。根据活性成分节点和靶点的适当参数进行排序，使用PyMol软件对筛选到的靶基因编码的蛋白质和核心成分进行分子对接。共筛选出 106个潜在活性成分和891 个作用靶点，乳腺癌疾病相关靶点1 341 个，药物疾病交集靶点为236 个，PPI网络及拓扑学分析显示TP53、EGFR、VEGFA、ESR1、HRAS、STAT3、CC-ND1、SRC等是乳腺康注射液治疗BC的核心靶点。GO功能富集分析显示主要参与酶的调控、RNA转录等生物过程。KEGG通路富集分析得到了癌症信号通路、PIK3/AKT、Hepatitis B等20 条相关性最高的通路。将核心靶点编码蛋白与活性成分对接，结果良好。通过网络药理学探讨和分子对接验证，显示乳腺康注射液可能通过多靶点、多信号通路发挥干预乳腺癌的形成和治疗疾病的作用。
Mechanism of Ruxiankang injection in treatment of breast cancer based on network pharmacology
To explore the mechanism of action of Ruxiankang injection in the treatment of breast cancer(BC)using network pharmacology and molecular docking techniques.Obtain the activecompounds and their targets in Ruxiankang injection,and search for the targets related to breast cancer.After taking the intersection of the two,using Cytoscape 3.9.0 software to construct a"drug-compound-common target"network.The common targets were entered into the String database to construct a protein-protein interaction(PPI)network.The same target genes were then entered into the DAVID database for gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis.The active compoundsnodes and targets were sorted according to their appropriate parameters,and finally the proteins and core components encoded by the screened target genes were molecularly docked using PyMol.A total of 106 potential active compounds and 891 action targets were screened,1341 breast cancer disease-related targets,and 236 drug-disease intersection targets.PPI network and topology analysis showed that TP53,EGFR,VEGFA,ESR1,HRAS,STAT3,CCND1,SRC,etc.were the core targets of Ruxiankang injection in the treatment of BC.GO functional enrichment analysis showed that they were mainly involved in enzyme regulation,RNA transcription and other biological processes.KEGG pathway enrichment analysis yielded 20 pathways with the highest relevance,such as cancer signaling pathway,PIK3/AKT,Hepatitis B,and so on.Docking the core target encoded proteins to the active compounds yielded favorable results.The network pharmacological exploration and molecular docking validation showed that Ruxiankang injection may play a role in interfering with breast cancer formation and treating the disease through multi-targets and multi-signaling pathways.
Ruxiankang injectionbreast cancernetwork pharmacologymolecular dockingmechanism of actionTP53
国家科技期刊平台
NSTL
万方数据
