基于网络药理学及分子对接探讨二陈汤治疗2型糖尿病的作用机制OA
To Explore the Mechanism of Erchen Decoction(二陈汤)in Treating Type 2 Diabetes Mellitus based on Network Pharmacology and Molecular Docking
目的 基于网络药理学及分子对接探讨二陈汤治疗2型糖尿病(type 2 diabetes mellitus,T2DM)的作用机制.方法 从TCMSP数据库中筛选二陈汤的主要活性成分及其作用靶点,在GeneCards、OMIM数据库中获取与2型糖尿病相关的疾病靶点.构建二陈汤和T2DM作用靶点韦恩图,获得其共有靶点.通过STRING数据库生成二陈汤治疗T2DM的蛋白互作网络(PPI),导出核心靶点,并通过Cytoscape 3.10.2软件绘制"有效成分-共同靶点-途径-疾病网络"网络图.结合R4.4.1软件,对二陈汤与T2DM的交集基因进行基因本体(GO)功能富集分析与京都基因与基因组百科全书(KEGG)分析.采用分子对接技术进一步验证药物与靶点之间的相互作用关系.结果 经过筛选,成功识别了 93个二陈汤的主要活性成分,1492个与疾病相关的靶点基因,840个药物靶点,238个疾病和药物共有靶点,核心靶点主要涵盖肿瘤坏死因子(TNF)、蛋白激酶B1(AKT1)、白细胞介素-1β(IL-1β)、过氧化物酶体增殖物激活受体γ(PPARG)、沉默信息调节因子(SIRT1)等关键蛋白.GO富集结果显示有1640个生物过程、90个分子功能、38个细胞组成.KEGG富集分析得到156条通路,二陈汤作用机制可能与内分泌抵抗通路、脂质与动脉粥样硬化通路、单磷酸腺苷活化蛋白激酶(AMPK)信号通路、PI3K-AKT信号通路、胰岛素信号通路、胰岛素抵抗等相关.分子对接结果显示,二陈汤主要活性成分为柚皮素、(3S,6S)-3-(苄基)-6-(4-羟基苄基)哌嗪-2,5-醌、山柰酚,与疾病核心靶点TNF、AKT1、IL-1β、PI3K、SIRT1对接情况良好.结论 二陈汤可能通过主要活性成分柚皮素、(3S,6 S)-3-(苄基)-6-(4-羟基苄基)哌嗪-2,5-醌、山柰酚调节TNF、AKT1、IL-1β、PI3K、SIRT1等靶点治疗T2DM,初步阐明了二陈汤治疗T2DM可能的作用机制,为T2DM的临床治疗及预防提供理论依据.
Objective Based on network pharmacology and molecular docking to explore the therapeutic mechanism of Erchen Decoction(二陈汤)on type 2 diabetes mellitus.Methods the main active components and targets of Erchen decoction were screened from TCMSP database,and the disease targets related to type 2 diabetes mellitus were obtained from GeneCards and OMIM databases.To construct Erchen decoction and type 2 diabetes target Venn diagram,and obtain its common target.The pro-tein interaction network(PPI)of Erchen decoction in treating type 2 diabetes was generated by STRING database,and the core target was derived,cytoscape 3.10.2 was used to draw the network of"Active components-common targets-pathways-disease network".In combination with R 4.4.1 software,Gene Ontology and KEGG enrichment analysis were performed for the overlap-ping genes between erchen decoction and type 2 diabetes mellitus.Molecular docking techniques were used to further verify the interaction between drugs and targets.Results after screening,93 active components of Erchen decoction were identified success-fully,1492 target genes related to diseases,840 drug targets and 238 common targets of diseases and drugs,the core targets in-clude Tumor necrosis factors(TNF),protein kinase B1(AKT1),interleukin-1β(IL-1β),peroxisome proliferator-activa-ted receptor γ(PPARG)and silencing information regulator 1(SIRT1).Go enrichment showed that there were 1640 biological processes,90 molecular functions and 38 cells.KEGG enrichment analysis yielded 156 pathways.Molecular docking results showed that the main active components of Erchen decoction were naringin,(3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone,Kaempferol,the docking with TNF,AKT1,IL-1β,PI3K and SIRT1 were good.Conclusion Erchen decoction may be related to the metabolism of the main active components,such as(3s,6s)-3-(benzyl)-6-(4-hydroxy-benzyl)Piperazine-2,5-quinone and Kaempferol modulate TNF,AKT1,IL-1β,PI3K and SIRT1 in the treatment of type 2 diabetes mellitus,to provide theoretical basis for clinical treatment and prevention of type 2 diabetes mellitus.
王志汕;林辰;钟佳男;王章林;肖绍坚;吴文思;陈淑娇
福建中医药大学附属第三人民医院,福建 福州 350108福建中医药大学附属第三人民医院,福建 福州 350108北京中医药大学深圳医院[龙岗],广东 深圳 518000福建中医药大学,福建 福州 350122福建中医药大学附属第三人民医院,福建 福州 350108福建中医药大学附属第三人民医院,福建 福州 350108福建中医药大学附属第三人民医院,福建 福州 350108
医药卫生
二陈汤2型糖尿病网络药理学分子对接
Erchen Decoction(二陈汤)type 2 diabetes mellitusnetwork pharmacologymolecular docking
《实用中医内科杂志》 2026 (5)
20-25,后插1-后插6,12
国家中医药管理局高水平中医药重点学科建设项目(国中医药人教函[2023]85号)第五批全国中医临床优秀人才研修项目(国中医药人教函[2022]1号)福建省自然科学基金计划项目(2020J01766)福建省糖脂疾病中医临床医学研究中心项目(闽社科[2023]3号)福建省中医药科技项目资助计划项目(2025YBA033)福建省自然科学基金计划项目(2025J01955)
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