摘要
为研究厚朴三物汤治疗腹痛的作用机制,通过网络药理学和分子对接技术探究了厚朴三物汤的活性成分、作用靶点及信号通路机制。首先使用相关软件筛选厚朴三物汤的活性成分及腹痛相关靶点,接着利用绘图工具构建“药物成分-靶点”网络图及蛋白质-蛋白质相互作用(protein-protein interaction,PPI)网络,然后使用用于注释、可视化和集成发现的数据库(database for annotation,visualization and integrated discovery,DAVID)进行生物信息学富集分析,最后进行蛋白分子对接。结果表明,厚朴三物汤治疗腹痛的核心蛋白为AKT1、表皮生长因子受体(epidermal growth factor receptor,EGFR)、ESR1、BCL2等;有效活性成分为3,4,5,7-四甲氧基黄酮、三甲氧基黄酮、木犀草素、香蜂草苷、异橙黄酮和去氢二松柏醇等;涉及的信号通路包括癌症相关途径、EGFR耐药性、HIF-1信号通路等。分子对接结果揭示了活性成分与靶点之间的高效结合潜力,厚朴三物汤可通过多成分、多靶点、多途径发挥治疗腹痛的作用。该研究为厚朴三物汤的临床应用提供了依据。
In order to investigate the mechanism of action of Houpo Sanwu Decoction for the treatment of abdominal pain,the active ingredients,targets and signalling pathway mechanisms of Houpo Sanwu Decoction were explored by network pharmacology and molecular docking techniques.Relevant software was employed to identify the active ingredients of the Houpo Sanwu Decoction and their associated targets related to abdominal pain.A mapping tool was utilized to construct the“drug composition-target”network and the protein-protein interaction(PPI)network.Subsequently,the database for annotation,visualization and integrated discovery(DAVID)platform was used for bioinformatics enrichment analysis,followed by protein molecule docking.The core proteins associated with abdominal pain identified in this study included AKT1,epidermal growth factor receptor(EGFR),ESR1,and BCL2,while the active ingredients comprised 3,4,5,7-tetra,trimethoxyflavonoid,luteolin,spice,and dehydrogen.The signaling pathways involved were related to EGFR resistance and HIF-1 signaling.Molecular docking results indicated a strong potential for efficient binding between the active ingredients and the target sites.Therefore,Houpo Sanwu Decoction may alleviate abdominal pain through a multi-component,multi-target,and multi-channel approach.This study provides a basis for the clinical application of Houpo Sanwu Decoction.
作者
牟贞才
肖强
MU Zhencai;XIAO Qiang(Hubei Key Laboratory of Biological Resources Protection and Utilization,Enshi 445000,China;School of Forestry and Horticulture,Hubei Minzu University,Enshi 445000,China)
出处
《湖北民族大学学报（自然科学版）》
CAS
2024年第4期565-572,共8页
Journal of Hubei Minzu University:Natural Science Edition
基金
国家自然科学基金项目(31260057)。
关键词
厚朴三物汤
腹痛
网络药理学
分子对接
有效成分
Houpo Sanwu Decoction
abdominal pain
network pharmacology
molecular docking
effective ingredients
