基于网络药理学与分子对接探究当归-火麻仁-枳壳-莱菔子治疗小儿便秘的作用机制  

Study on the Mechanism of Angelica Sinensis,Cannabis Seed,Fructus Aurantii Aurantii and Semen Raphani in Treating Constipation in Children Based on Network Pharmacology and Molecular Docking

作　　者：张雪 李玉霞 张士卿[1] 王博[1] ZHANG Xue;LI Yu-xia;ZHANG Shi-qing;WANG Bo(Gansu University of Chinese Medicine,Lanzhou Gansu 730000;Affiliated Hospital of Gansu University of Traditional Chinese Medicine,Lanzhou Gansu 730099)

机构地区：[1]甘肃中医药大学,甘肃兰州730000 [2]甘肃中医药大学附属医院,甘肃兰州730099

出　　处：《按摩与康复医学》2023年第10期74-79,共6页Chinese Manipulation and Rehabilitation Medicine

基　　金：国家重点研发计划项目(2018YFC1704105);甘肃省中医药管理局科研项目(GZK-2019-32)。

摘　　要：目的:基于网络药理学及分子对接技术探究当归-火麻仁-枳壳-莱菔子治疗儿童FC的潜在作用机制。方法:运用TCMSP、GeneCards、OMIM、TTD、DrugBank、STRING等数据库及Metascape平台分析四味中药治疗儿童FC的网络药理学机制,并进行分子对接验证。结果:(1)网络药理学得出核心药物活性成分12个,作用靶点168个,儿童FC作用靶点1745个,疾病和药物交集靶点103个,筛选出核心靶点40个;GO富集分析得到生物过程979条,细胞组分39条,分子功能68条;KEGG通路富集分析得到159条通路。(2)分子对接结果显示AKT1、TNF等核心靶点与其对应成分均有良好的结合活性。结论:当归-火麻仁-枳壳-莱菔子治疗儿童FC具有多成分、多靶点及多通路效应,本研究初步揭示了核心药物治疗儿童FC的潜在靶点与潜在机制,为深入研究开展实验及临床应用提供参考。Objective:To explore the potential mechanism of Angelica sinensis-hemp seed-fructus aurantii aurantii-semen raphani in treating children with FC based on network pharmacology and molecular docking technology.Methods:TCMSP,GeneCards,OMIM,TTD,DrugBank,STRING and other databases and Metascape platform were used to analyze the network pharmacological mechanism of four Chinese herbs in treating children FC,and molecular docking verification was carried out.Results:(1)According to network pharmacology,there were 12 active components of core drugs,168 action targets,1745 FC action targets for children,103 intersection targets for diseases and drugs,and 40 core targets were screened;GOenrichment analysis showed 979 biological processes,39 cell components and 68 molecular functions;159 pathways were obtained through enrichment analysis of KEGG pathway.(2)Molecular docking results showed that AKT1,TNF and other core targets had good binding activity to their corresponding components.Conclusion:Angelica,hemp seed,fructus aurantii aurantii and semen raphani have multi-component,multi target and multi pathway effects in the treatment of FC in children.This study preliminarily revealed the potential targets and mechanisms of core drugs in the treatment of FC in children,providing a reference for further research and clinical application.

关 键 词：当归-火麻仁-枳壳-莱菔子 网络药理学 分子对接 作用机制 

分 类 号：R285.5[医药卫生—中药学]