| 引用本文:李桂民1，李耀辉2，李哲3，曾璐1，见婷雯1.基于网络药理学和分子对接探讨沙参麦冬汤治疗肺癌的作用机制[J].世界中医药,2022,(12):. |
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| 基于网络药理学和分子对接探讨沙参麦冬汤治疗肺癌的作用机制 |
| Mechanism of Shashen Maidong Decoction against Lung Cancer:Based on Network Pharmacology and Molecular Docking |
| 投稿时间：2021-02-21 |
| DOI：10.3969/j.issn.1673-7202.2022.12.007 |
| 中文关键词: 沙参麦冬汤 肺癌 网络药理学 分子对接 作用机制 中医药 |
| English Keywords:Shashen Maidong Decoction Lung cancer Network pharmacology Molecular docking Mechanism Chinese medicine |
| 基金项目:国家自然科学基金项目（81603518）；陕西省科技厅重点研发计划项目（2020SF-351） |
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| 中文摘要: |
| 目的：基于网络药理学和分子对接探讨沙参麦冬汤治疗肺癌的作用机制。方法：检索中药系统药理学数据库与分析平台（TCMSP）和中医分子机制生物学信息分析工具（BATMAN-TCM）数据库获取沙参麦冬汤的化学成分及靶点。借助人类孟德尔遗传数据库（OMIM）、DrugBank、GeneCards数据库获取肺癌相关靶点。借助Cytoscape 3.8.0软件，构建“药物-活性成分-关键靶点-疾病-信号通路”图。利用STRING平台进行蛋白质-蛋白质相互作用（PPI）分析，Cytoscape进行蛋白聚类分析，使用Metascape进行基因本体（GO）富集分析和京都基因和基因组百科全书（KEGG）分析并借助R语言进行可视化处理，将核心成分与蛋白进行分子对接。结果：最终得到沙参麦冬汤活性成分192个，对应靶点3 585个，肺癌相关靶点1 910个，药物与疾病共有靶点191个。CytoNCA显示核心靶点有JUN、MAPK8、MYC、MAPK14、STAT3、MAPK1、RELA、TP53、IL-6。GO富集分析得到2 684条生物过程，117条细胞组分，210条分子功；主要富集在癌症途径、TNF信号通路、蛋白多糖在癌症中的作用、癌组织中的微RNA、铂耐药、肿瘤的转录调控失调等信号通路。分子对接显示，沙参麦冬汤主要活性成分槲皮素、豆甾醇、β-胡萝卜素、山柰酚、β-谷甾醇、柚皮素与核心蛋白STAT3、MAPK14、TP53、TNF、IL-6、MYC有较好的结合活性。结论：沙参麦冬汤可能作用于STAT3、MAPK14和TP53等靶点通过癌症途径、铂耐药和肿瘤的转录调控失调等信号通路干预肺癌的进展。 |
| English Summary: |
| To explore the mechanism of Shashen Maidong Decoction(SMD) against lung cancer based on network pharmacology and molecular docking.Methods:Chemical components and targets of SMD were searched from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and a Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine(BATMAN-TCM)，and targets related to lung cancer from Online Mendelian Inheritance in Man(OMIM)，DrugBank，and GeneCards.Cytoscape 3.8.0 was employed to construct the “medicinal-active component-key target-disease-signaling pathway” network，and STRING to generate the protein-protein interaction(PPI) network.Cytoscape was applied for cluster analysis of proteins，and Metascape for Gene Ontology(GO) term enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment，which were visualized by R language.Finally，molecular docking of core components with proteins was performed.Results:A total of 192 active components and 3 585 targets of SMD and 1 910 lung cancer-related targets were screened out.The disease and the decoction shared 191 targets.CytoNCA showed that the core targets were JUN，mitogen-activated protein kinase(MAPK) 8，Myc proto-oncogene protein(MYC)，MAPK14，signal transducer and activator of transcription 3(STAT3)，MAPK1，REL-associated protein(RELA)，tumor protein 53(TP53)，and interleukin-6(IL-6).The targets were involved in the GO terms of 2 684 biological processes，117 cellular components，and 210 molecular functions，and the pathways of cancer pathway，tumor necrosis factor(TNF) signaling pathway，the role of proteoglycans in cancer，microRNAs in cancer tissues，platinum resistance，and tumor transcriptional regulation disorder.Molecular docking indicated that the main components quercetin，stigmasterol，β-carotene，kaempferol，β-sitosterol，and naringenin had high binding affinity to the core proteins STAT3，MAPK14，TP53，TNF，IL-6，and MYC.Conclusion:SMD may act on targets such as STAT3，MAPK14，and TP53 to intervene in the progression of lung cancer through signaling pathways such as cancer pathway，platinum resistance and tumor transcriptional regulation disorder. |
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