[1]赵多明,李建花,王晓怀,等.基于网络药理学联合分子对接技术探究陷胸和胃汤治疗胃癌的作用机制[J].西部中医药,2025,38(09):68-74.[doi:10.12174/j.issn.2096-9600.2025.09.13]
　ZHAO Duoming,LI Jianhua,WANG Xiaohuai,et al.The Mechanism of Xianxiong Hewei Tang in the Treatment of Gastric Cancer Based on Network Pharmacology and Molecular Docking Technology[J].Western Journal of Traditional Chinese Medicine,2025,38(09):68-74.[doi:10.12174/j.issn.2096-9600.2025.09.13]
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基于网络药理学联合分子对接技术探究陷胸和胃汤治疗胃癌的作用机制()

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
38
期数:
2025年09期
页码:
68-74
栏目:
二次研究
出版日期:
2025-09-15

文章信息/Info

Title:
The Mechanism of Xianxiong Hewei Tang in the Treatment of Gastric Cancer Based on Network Pharmacology and Molecular Docking Technology
作者:
赵多明1, 李建花1, 王晓怀1, 殷润良2, 马祺1, 黄邦荣1, 史晓伟1, 张志明1
1.甘肃省中医院，甘肃 兰州 730050
2.巴中市中西医结合医院，四川 巴中 636024
Author(s):
ZHAO Duoming1, LI Jianhua1, WANG Xiaohuai1, YIN Runliang2, MA Qi1, HUANG Bangrong1, SHI Xiaowei1, ZHANG Zhiming1
1.Gansu Provincial Hospital of Traditional Chinese Medicine, Lanzhou 730050, China
2.Bazhong Hospital of Integrative Medicine, Bazhong 636024, China
关键词:
胃癌; 网络药理学; 分子对接; 作用机制; 陷胸和胃汤
Keywords:
gastric cancer; network pharmacology; molecular docking; mechanism
分类号:
R273
DOI:
10.12174/j.issn.2096-9600.2025.09.13
文献标志码:
A
摘要:
目的借助网络药理学和分子对接技术，深入剖析陷胸和胃汤治疗胃癌的作用机制。 方法利用中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）、SwissTargetPrediction数据库对陷胸和胃汤的活性成分及其对应的靶点进行筛选；通过人类基因数据库（the human gene database，GeneCards）、在线人类孟德尔遗传数据库（online mendelian inheritance in man，OMIM）、DrugBank数据库收集与胃癌相关的靶点信息，并运用UniProt数据平台对靶点的基因名称进行整理和规范。借助Venny网站对陷胸和胃汤活性成分的靶点与胃癌靶点取交集。运用Cytoscape 3.8.2软件构建“药物-成分-疾病-靶点”网络；通过STRING数据库构建PPI网络。利用R语言进行基因本体论（gene ontology，GO）功能分析以及京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析；选取关键靶点和核心活性成分，使用PyMOL、AutoDock软件进行分子对接验证。 结果经筛选后，得到陷胸和胃汤活性成分72个，其治疗胃癌的交集靶点有105个。通过蛋白-蛋白互作网络（protein-protein interactions，PPI）筛选得出陷胸和胃汤治疗胃癌的前10个关键靶点分别为SRC、STAT3、PIK3CA、PIK3R1、AKT1、KRAS、ESR1、HRAS、CTNNB1、EGFR。GO分析得到2196条生物学过程、75条细胞组分、135条分子功能。KEGG通路主要富集于Rap1信号通路、癌症中的蛋白聚糖、前列腺癌等通路。分子对接结果表明，核心靶点与主要活性成分的结合构象稳定，筛选出陷胸和胃汤治疗胃癌的核心活性成分为黄连碱。 结论陷胸和胃汤能够通过多成分、多靶点、多通路的方式对胃癌发挥治疗作用，充分彰显了中药整体治疗的特色。
Abstract:
ObjectiveTo survey the mechanism of Xianxiong Hewei Tang in the treatment of gastric cancer via network pharmacology and molecular docking technology. MethodsThe active ingredients of the decoction and its corresponding targets were screened by using TCMSP and SwissTargetPrediction database; gastric cancer related targets were collected via GeneCards, OMIM and DrugBank, the gene names of the targets were sorted and standardized using the UniProt data platform. The intersecting between the targets of active ingredients of the decoction and the targets of gastric cancer was gained via Venny website. Cytoscape 3.8.2 was adopted to construct the network of "medicine-component-disease-targets"; STRING database was used to build PPI network. R language was utilized to conduct GO and KEGG pathway enrichment analysis; PyMOL and AutoDock software were applied to perform molecular docking validation after choosing key targets and core active ingredients. ResultsThe screening identified 72 active ingredients in the decoction, involving 105 intersected targets for its treatment of gastric cancer. PPI reveals that the top ten key targets of the decoction in treating gastric cancer were SRC, STAT3, PIK3CA, and PIK3R1, AKT1, KRAS, ESR1, and HRAS, CTNNB1, and EGFR respectively. GO analysis identified 2196 biological processes, 75 cellular components and 135 molecular functions. KEGG pathway analysis revealed significant enrichment in the Rap1 signaling pathway, proteoglycans in cancer, and prostate cancer. Molecular docking results demonstrated the stable binding conformation of the core target and the main active ingredient, the core active ingredients of the decoction for gastric cancer was berberine. Conclusion Xianxiong Hewei Tang could exert therapeutic effects on gastric cancer via multi-ingredient, multi-target and multi-pathway, fullly embodying the principles of holism.

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备注/Memo

备注/Memo:
赵多明（1983—），男，硕士学位，副主任医师。研究方向：慢性非传染性疾病的中医预防。Email：361395142@qq.com。甘肃省自然科学基金（25JRRA272）；甘肃省肿瘤多学科防治诊疗中心建设项目（甘卫中医函〔2023〕63号）；甘肃省中医药防治重大疑难疾病科研项目（GZKZD-2018-01）。
更新日期/Last Update: 2025-09-15