基于网络药理学与生物信息学探究泽漆治疗肺癌的药效物质基础及潜在机制  

Exploring the Pharmacological Substance Basis and Potential Mechanism of Euphorbia Helioscopia L in the Treatment of Lung Cancer Based on Network Pharmacology and Bioinformatics

作　　者：万小莎 李秋华 WAN Xiaosha;LI Qiuhua(Liaoning University of Traditional Chinese Medicine,Shenyang110847,Liaoning,China;Guangzhou University of Traditional Chinese Medicine Shenzhen Hospital,Shenzhen 518000,Guangdong,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847 [2]广州中医药大学深圳医院,广东深圳518000

出　　处：《实用中医内科杂志》2025年第2期32-36,I0002-I0007,共11页Journal of Practical Traditional Chinese Internal Medicine

基　　金：中国博士后科学基金面上项目(2021MD703842)。

摘　　要：目的基于网络药理学与生物信息学,探究泽漆抗肺癌的物质基础及分子机制。方法通过TCMSP平台,以“泽漆”为关键词,检索药物的活性成分和相应靶标,整合GeneCards、OMIM、PharmGkb、TTD、DrugBank、TCGA数据库获取肺癌基因。将肺癌基因与药物靶点取交集得到“药物—疾病”靶点,并将其导入Cytoscape数据库构建PPI网络,经拓扑分析筛选出核心成分和核心靶标。使用ClusterProfiler包进行核心靶点的GO功能和KEGG通路富集分析。利用单因素COX回归筛选预后相关靶标。最后利用AutoDockVina和Gromacs 2023对预后靶点进行分子对接和分子动力学模型验证。结果通过匹配获得“药物—疾病”潜在靶标109个,对应9种活性成分,拓扑分析筛选出32个核心基因和5种核心成分槲皮素、木犀草素、山柰酚、β-谷甾醇、柚皮素。GO分析和KEGG富集分析表明,泽漆通过T细胞增殖、B细胞活化、CD+4T细胞产生细胞因子等生物学过程中及TNF、P53、HIF-1等信号通路发挥抗肺癌作用。单因素COX分析发现6个预后相关靶点,CDK1、BIRC5、PPARG、IGFBP3、CAV1的表达与患者的不良预后相关,CAT可能是抑癌因素。分子对接和分子动力学模拟结果表明,泽漆核心成分与预后靶标蛋白具有良好的结合作用。结论泽漆可能通过山柰酚、柚皮素、木犀草素、槲皮素等核心成分作用于CDK1、BIRC5、PPARG、IGFBP3、CAV1、CAT6等靶点促进免疫激活,调控TNF、P53等信号通路发挥抗肺癌作用。Objective Investigate the material basis and molecular mechanism of Euphorbia helioscopia L in anti-lung cancer using network pharmacology and bioinformatics.Methods The TCMSP platform was used to identify active ingredients and corresponding targets of Eupatorium adenophorum.Lung cancer genes were obtained from databases such as GeneCards,OMIM,PharmGkb,TTD,DrugBank,and TCGA.By intersecting lung cancer genes with drug targets,we obtained"drug-disease"targets,which were imported into the Cytoscape database to construct a PPI network.Core components and targets were screened through topological analysis.ClusterProfiler was used for GO function and KEGG pathway enrichment analysis of core targets.Univariate COX regression was used to screen prognosis-related targets.AutoDockVina and Gromacs 2023 were used for molecular docking and molecular dynamics model validation of prognosis-related targets.Results We obtained 109 potential"drug-disease"targets corresponding to 9 active ingredients through matching.Topological analysis identified 32 core genes and 5 core components:quercetin,luteolin,kaempferol,β-sitosterol,and naringenin.GO analysis and KEGG enrichment analysis indicated that Eupatorium adenophorum exerts anti-lung cancer effects through biological processes such as T-cell proliferation,B-cell activation,and cytokine production by CD~+_4 T cells,as well as signaling pathways such as TNF,P53,and HIF-1.Univariate COX analysis identified 6 prognosis-related targets:the expression of CDK1,BIRC5,PPARG,IGFBP3,CAV1,and CAT may be associated with poor patient prognosis,with CAT potentially being a tumor suppressor factor.Molecular docking and molecular dynamics simulation results showed that the core components of Eupatorium adenophorum have good binding effects with the prognosis-related target proteins.Conclusion Eupatorium adenophorum may exert anti-lung cancer effects by acting on targets such as CDK1,BIRC5,PPARG,IGFBP3,CAV1,and CAT through core components such as kaempferol,naringenin,luteolin,and quercetin,promo

关 键 词：泽漆 肺癌 网络药理学 生物信息学 

分 类 号：R273[医药卫生—中西医结合] R285[医药卫生—中医肿瘤科]