胃复春治疗结直肠癌作用机制的网络药理学研究及分子对接  

Network pharmacology and molecular docking analysis of mechanism of action of Weifuchun in treatment of colorectal cancer

作　　者：杨依 赵婷婷 刘志红 Yi Yang;Ting-Ting Zhao;Zhi-Hong Liu(Department of Gastroenterology,Deqing County People’s Hospital,Huzhou 313299,Zhejiang Province,China)

机构地区：[1]德清县人民医院,浙江省湖州市313299

出　　处：《世界华人消化杂志》2025年第3期225-234,共10页World Chinese Journal of Digestology

基　　金：浙江省医学会临床医学科研专项资金项目,No.2023ZYC-B30.

摘　　要：背景本研究基于网络药理学和分子对接技术,探讨胃复春胶囊治疗结直肠癌的作用机制.研究假设胃复春中的活性成分(如猫眼草酚D、齐墩果酸、川陈皮素等)通过调控SRC、AKT1、TP53等核心靶点,影响脂质代谢、神经活性配体与受体的相互作用等通路,从而发挥抗肿瘤作用.目的本研究旨在分析胃复春胶囊对结直肠癌的治疗机制.方法利用中药系统药理学数据库(TCMSP)、Swiss Target Prediction数据库等工具,以及参考现有学术成果,选取胃复春胶囊中的关键成分及其潜在作用目标.利用Gene Cards、DisGeNET、Drug Bank、TTD及PharmGkb等数据库搜集与结直肠癌相关的目标信息,并运用Cytoscape软件建立成分-靶点-疾病的交互网络.研究还包括建立和分析蛋白质间相互作用网络(protein-protein interaction networks,PPI),以及通过Metascape进行基因本体分析(Gene Ontology,GO)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.使用Pymol 2.4.0对有效活性成分和靶点进行分子对接,并将其可视化.结果识别出38种活性成分和647个潜在靶点,其中活性成分与疾病靶点共有545个.构建了一至三级及核心目标的PPI网络,识别核心靶点包括SRC、AKT1、TP53等.GO功能富集分析涵盖了多个条目,KEGG通路富集分析主要涉及血脂与动脉粥样硬化、神经活性配体与受体的相互作用等.分子对接结果显示,这些活性成分与核心靶点之间存在高亲和力.结论胃复春胶囊通过猫眼草酚D(chrysosplenol D)、齐墩果酸(oleanolic acid)、川陈皮素(nobiletin)、熊果酸(ursolic acid)等活性成分,针对SRC,AKT1,TP53等靶点,通过调控血脂与动脉粥样硬化、神经活性配体与受体的相互作用等机制,对结直肠癌具有潜在治疗作用.BACKGROUND This study employed network pharmacology and molecular docking to explore the mechanism of Weifuchun capsules in treating colorectal cancer.We hypothesized that active components in Weifuchun(chrysosplenol D,oleanolic acid,and nobiletin)regulate core targets like SRC,AKT1,and TP53,affecting pathways such as lipid metabolism and neuroactive ligand-receptor interactions,thereby exerting anti-tumor effects.AIM To analyze the mechanisms of Weifuchun capsules in the treatment of colorectal cancer.METHODS To identify the key components and their potential targets of Weifuchun capsule,the Traditional Chinese Medicine Systems Pharmacology Database(TCMSP)and Swiss Target Prediction database were utilized,along with the existing academic literature.Targets related to colorectal cancer were collected from databases including GeneCards,DisGeNET,DrugBank,TTD,and PharmGKB.The component-target-disease interaction network was constructed using Cytoscape software.The study also involved the establishment and analysis of protein-protein interaction networks(PPI),as well as Gene Ontology(GO)functional and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses conducted via Metascape.Molecular docking of active components and targets was performed using Pymol 2.4.0,and the results were visualized.RESULTS A total of 38 active components and 647 potential targets were identified,with 545 shared targets between the active components and the disease.PPI networks were constructed at primary,secondary,and tertiary levels,as well as for core targets,identifying key targets such as SRC,AKT1,and TP53.GO functional enrichment analysis covered multiple categories,while KEGG pathway enrichment analysis primarily involved lipid metabolism and atherosclerosis,as well as neuroactive ligand-receptor interactions.Molecular docking results demonstrated high binding affinity between the active components and the core targets.CONCLUSION Weifuchun capsules exert potential therapeutic effects on colorectal cancer through acti

关 键 词：胃复春 结直肠癌 网络药理学 

分 类 号：R73[医药卫生—肿瘤]