基于网络药理学和分子对接探讨保和丸“异病同治”小儿厌食症和功能性消化不良的分子机制  

Exploration on Molecular Mechanism of Baohe Pill in Treatment of Infantile Anorexia and Functional Dyspepsia with Concept of"Same Treatment for Different Diseases"Based on Network Pharmacology and Molecular Docking Technology

作　　者：赵纳 任翔宇 葛慧 张慧敏[3] ZHAO Na;REN Xiang-yu;GE Hui;ZHANG Hui-min(Shandong University of Traditional Chinese Medicine,Jinan,Shandong 250014;Guang'anmen Hospital Jinan Hospital,Jinan,Shandong 250012;Jinan Municipal Hospital of Traditional Chinese Medicine,Jinan,Shandong 250012)

机构地区：[1]山东中医药大学,山东济南250014 [2]广安门医院济南医院,山东济南250012 [3]山东中医药大学附属济南市中医医院,山东济南250012

出　　处：《中医康复》2024年第8期41-48,共8页Traditional Chinese Medicine Rehabilitation

基　　金：山东省中医药科技项目(2020Q068);济南市卫生健康委员会科技发展计划项目(2022-中-05);济南市科技计划项目(202328002)。

摘　　要：目的:采用网络药理学和分子对接探讨保和丸“异病同治”小儿厌食症(infantile anorexia, IA)和功能性消化不良(functional dyspepsia, FD)的潜在分子机制。方法:通过TCMSP数据库及PubMed与中国知网收集保和丸活性成分及靶点;利用DisGeNET、DrugBank、GeneCards等数据库检索与IA和FD相关的疾病靶点;并得到保和丸与IA和FD的交集靶点;使用Cytoscape 3.9.0软件构建“药物-成分-靶点”网络图;基于STRING平台建立蛋白质互作网络;应用R语言进行GO功能及KEGG通路富集分析;采用CB-Dock2平台对关键成分与有效靶点进行分子对接研究。结果:共得到保和丸与IA和FD交集靶点161个,筛选出木犀草素、槲皮素、汉黄芩素、β-谷甾醇、山奈酚、柚皮素6种核心成分,以及TP53、MAPK1、AKT1、MAPK3、BCL2、ESR1 6个核心靶点。GO和KEGG结果显示,通过调控脂质与动脉粥样硬化、PI3K/AKT、内分泌抵抗、IL-17、TNF等信号通路,发挥治疗IA和FD的药理作用。在分子对接验证中,所有结合能均小于-5.0kcal·mol-1,结合能小于-7.0kcal·mol-1的有68组,占66.67%。结论:保和丸核心成分在治疗IA和FD的过程中发挥出“异病同治”作用,体现保和丸具有“多成分、多靶点、多通路、多途径”的作用特点,为进一步研究保和丸的临床应用提供理论基础。ObjectiveObjective:To explore the potential molecular mechanism of the Baohe Pill in treatment of infantile anorexia(IA)and functional dyspepsia(FD)with the concept of"Same treatment for different diseases".MethodsMethods:The active ingredients and targets of Baohe Pill were collected through TCMSP,PubMed and CNKI.The IA and FD related targets were retrieved using DisGeNET,DrugBank,GeneCards,etc.The intersection target of IA and FD was obtained.The"drug-ingredients-targets"network was constructed through the Cytoscape software.Establishment protein-protein interac‐tion network based on STRING database.GO function and KEGG pathway enrichment analysis were performed using R language.The molecular docking research between the key ingredients and the targets was conducted using CB-DOCK2.ResultsResults:A total of 112 intersection targets of the Baohe Pill for IA and FD were obtained.Six core ingredients of Luteolin,Quercetin,Wogonin,Beta-Sitosterol,Kaempferol,Naringenin,and six core targets of TP53,MAPK1,AKT1,MAPK3,BCL2 and ESR1 were screened out.GO and KEGG results showed that Baohe Pill through processes such as Lipid and atherosclerosis,PI3K/AKT,Endocrine resistance,IL-17,TNF and other signaling pathways to play a pharmacological role in the treatment of IA and FD.In the molecular docking verification,all binding energies were less than-5.0kcal·mol-1.Showing 68 groups with binding en‐ergies less than-7.0kcal·mol-1,accounting for 66.67%.ConclusionConclusion:The core ingredients of the Baohe Pill play a role in treatment of IA and FD with the concept of"Same treatment for different diseases".Embodying the characteristics of Baohe Pill,which are multi-component,multi-target,multi-channels and multi-pathway.It provides a theoretical basis for further research on the clinical application of Baohe Pill.

关 键 词：网络药理学 分子对接 保和丸 小儿厌食症 功能性消化不良 

分 类 号：R272.6[医药卫生—中医儿科学]