| 柯昌虎,王运文,严慧,等.基于网络药理学和分子对接探讨康艾注射液治疗乳腺癌的作用机制[J].安徽医药,2023,27(1):24-29. |
| 基于网络药理学和分子对接探讨康艾注射液治疗乳腺癌的作用机制 |
| Research on the mechanism of Kangai injection in treatment of breast cancer based on network pharmacology and molecular docking |
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| DOI：10.3969/j.issn.1009-6469.2023.01.006 |
| 中文关键词: 乳腺肿瘤 抗肿瘤药，植物 康艾注射液 网络药理学 分子对接 基因本体( GO) 京都基因与基因组百科全书(KEGG) |
| 英文关键词: Breast neoplasms Antineoplastic agents,phytogenic Kangai injection Network pharmacology Molecular docking Gene ontology(GO) Kyoto encyclopedia of genes and genomes(KEGG) |
| 基金项目:湖北省卫生健康委员会科研项目( ZY2019Q029)；湖北省教育厅科研项目( B2020364)；十堰市科技局科研项目( 21Y72、22Y79)；国药东风总医院卓越计划青年人才项目( 2021Q07) |
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| 中文摘要: |
| 目的利用网络药理学和分子对接探讨康艾注射液治疗乳腺癌的分子机制。方法该研究起止时间为 2021年 3—6月。资料来源是通过中药系统药理学数据库与分析平台( TCMSP)、 Swiss Target Prediction数据库挖掘康艾注射液的化学成分及靶点，借助 Uniprot数据库进行基因名称校正，在 GeneCards、OMIM数据库中检索乳腺癌疾病的相关靶点，利用 Venny 2.1在线软件获取药物与疾病的共同靶点，由 Cytoscape 3.7.2绘制药物 -成分 -靶点 -疾病网络， STRING数据库在线绘制蛋白互作网络，基于 DAVID数据库对靶点进行基因本体( GO)和京都基因与基因组百科全书( KEGG)富集分析，运用 AutoDock Vina软件对康艾注射液的关键的活性成分和作用靶点进行分子对接验证。结果康艾注射液的 32个有效成分通过调控 125个靶点和 104条通路对乳腺癌产生作用， 4个关键的化合物分别为异鼠李素、槲皮素、山柰酚、氧化苦参碱，可通过肿瘤抑制蛋白( TP53)、消旋 -α丝氨酸 /苏氨酸蛋白激酶( AKT1)、核转录因子激活蛋白 -1(JUN)、丝裂原活化蛋白激酶 1(MAPK1)、肿瘤坏死因子(TNF)外等关键靶蛋白介导癌症途径、 TNF、低氧诱导因子 -1(HIF-1)、磷脂酰肌醇 -3-激酶 -丝氨酸 /苏氨酸蛋白激酶( PI3K-Akt)、凋亡途径、核苷酸结合寡聚化结构域( NOD)样受体、 T细胞受体等信号通路发挥抗乳腺癌作用。分子对接表明筛选的靶点蛋白与有效活性成分具有较好的结合活性。结论康艾注射液治疗乳腺癌具有多成分、多靶点、多途径的作用特点，该研究结果为康艾注射液的临床应用及其机制研究提供了理论依据。 |
| 英文摘要: |
| Objective To explore the potential pharmacological mechanism of Kangai injection in breast cancer based on network pharmacology and molecular docking.Methods This study period was from March to June 2021. The data source was to excavate the active components of Kangai injection and the targets of active components through traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP) and Swiss Target Prediction, and the targets were standardized through the database of Uniprot.The targets of breast cancer were retrieved in GeneCards and OMIM database. Venny 2.1 online software was used to obtain the commontargets of drugs-disease, and then the "drug-compound-target-disease" network was constructed by using the software Cytoscape 3.7.2. The STRING database was used to draw the protein-protein interaction network, and the David database was used to perform gene ontology (GO) function and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment analysis on the target proteins, andAutodock Vina software was applied in verifying the molecular docking of active components and core protein targets.Results The 32 active components of Kangai injection regulated 125 targets and 104 pathways to treat breast cancer. Isorhamnetin, quercetin, kaempferoland oxymatrine were four key compounds, which mediated pathways in cancer, tumor necrosis factor (TNF), hypoxia inducible factor-1 (HIF-1), phosphatidylinositol-3-kinases-serine/threonine protein kinase (PI3K-Akt), apoptosis, nucleotide binding oligomerization domain (NOD) like receptor, T cell receptor and other signaling pathways through tumor suppressor protein (TP53), RAC-α Serine/threonine protein kinase (AKT1), nuclear transcriptor activator protein-1 (JUN), mitogen activated protein kinase 1 (MAPK1), TNF and otherkey target proteins. The result of molecular docking showed that the target and the component have a certain degree of binding.Conclu? sions Kangai injection can participate in the treatment of breast cancer through multiple components, targets and pathways. The resultsof this study provide a theoretical basis for the clinical application of Kangai injection and the mechanism of its treatment of breast cancer. |
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