基于网络药理学与分子对接探究自拟通便汤治疗功能性便秘的潜在机制  

Explore the potential mechanism of Laxative Decoction in the treatment of functional constipation based on network pharmacology and molecular docking

作　　者：任路瑶 张虹玺[2] REN Luyao;ZHANG Hongxi(Third Clinical College of Liaoning University of Traditional Chinese Medicine,Shenyang 110847,China;不详)

机构地区：[1]辽宁中医药大学第三临床学院,沈阳110847 [2]辽宁中医药大学附属第三医院肛肠科,沈阳110003

出　　处：《中国处方药》2025年第6期1-7,共7页Journal of China Prescription Drug

基　　金：国家自然科学基金项目(82174371)。

摘　　要：目的运用网络药理学与分子对接探究自拟通便汤治疗功能性便秘的作用机制。方法在TCMSP、PubChem、SwissADME数据库中筛选收集自拟通便汤中药物的主要活性成分及相关作用靶点,在GeneGards数据库中检索功能性便秘相关疾病靶点,应用Cytoscape 3.10.1软件构建有效活性成分-靶点网络;基于STRING数据库构建PPI网络,Metascape数据库进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)通路富集分析,并提取前20条结果构建可视化图形。结果自拟通便汤中有152种活性成分和980个相应靶点。功能性便秘共有6199个相关靶点。最终筛选获得638个潜在治疗靶点和239个信号通路,包括PI3K/Akt信号通路、MAPK信号通路等。自拟通便汤治疗功能性便秘的主要活性成分为木犀草素、柚皮素、槲皮素等,关键靶点为PIK3R1、AKT1、PIK3CA、MAPK1等。分子对接显示木犀草素、柚皮素、槲皮素分别与PIK3R1、AKT1、PIK3CA、MAPK1结合良好。结论自拟通便汤能通过木犀草素、柚皮素、谷甾醇、槲皮素作用于PIK3R1、AKT1、PIK3CA、MAPK1等靶点,从而激活PI3K/Akt、MAPK等多条信号通路治疗功能性便秘。Objective To explore the mechanism of Laxative Decoction in the treatment of functional constipation by using network pharmacology and molecular docking.Methods The main active ingredients and related targets of Laxative Decoction were selected from TCMSP,PubChem and SwissADME databases,and the disease targets related to functional constipation were searched from GeneGards database.The active ingredient-target network was constructed by Cytoscape 3.10.1 software.PPI network was constructed based on STRING database,GO and KEGG path enrichment analysis was carried out on the basis of metascape database,and the first 20 results were extracted to construct visual graphs.Results There were 152 active ingredients and 980 corresponding targets in Laxative Decoction.There were 6199 related targets for functional constipation.Finally,638 potential therapeutic targets and 239 signaling pathways were obtained,including PI3K/Akt signaling pathway and MAPK signaling pathway.The main active ingredients of Laxative Decoction for the treatment of functional constipation are luteolin,naringin,quercetin,etc.The key targets are PIK3R1,AKT1,PIK3CA,MAPK1,etc.Molecular docking showed that luteolin,naringin and quercetin were well combined with PIK3R1,AKT1,PIK3CA and MAPK1,respectively.Conclusion Laxative Decoction can treat functional constipation by acting on PIK3R1,AKT1,PIK3CA,MAPK1 and other targets through luteolin,naringin,sitosterol and quercetin,thereby activating PI3K/Akt,MAPK and other signal pathways.

关 键 词：自拟通便汤 功能性便秘 肝郁气滞 网络药理学 

分 类 号：R73[医药卫生—肿瘤]