中国医院用药评价与分析2023，Vol.23Issue(12)：1416-1421,6.DOI:10.14009/j.issn.1672-2124.2023.12.002
基于网络药理学及分子对接探讨枳实-杏仁药对治疗便秘的作用机制
Mechanism of Fructus Aurantii Immaturus-Almond in the Treatment of Constipation Based on Network Pharmacology and Molecular Docking
摘要
Abstract
OBJECTIVE:To probe into the mechanism of fructus aurantii immaturus-almond in the treatment of constipation based on network pharmacology and molecular docking.METHODS:Traditional Chinese medicine systems pharmacology database and analysis platform,GeneCards,OMIM,PharmGKB,TTD,DrugBank,R Software 4.1.1,STRING and Cytoscape 3.8.2 were used to screen the common targets of fructus aurantii immaturus-almond and constipation and design the protein-protein interaction network.The main active components and core common targets were obtained.Autodock software was used to perform molecular docking between the main components of final drug pair and the core common targets of constipation,and the mechanism of fructus aurantii immaturus and almond drug in the treatment of constipation was analyzed through the correlation and binding intimacy between the two.RESULTS:Fructus aurantii immaturus-almond contained 41 active components and 82 targets.Totally 1 526 constipation targets were obtained,after matching the corresponding target of drug pair with the target of constipation action,60 common targets were obtained.After further screening of the active ingredients,33 active ingredients were obtained.Active components such as luteolin and glycyrol act on target proteins such as mitogen-activated protein kinase 1 and glycogen synthase kinase-3β in constipation,and play a role by interfering with signaling pathways such as phosphatidylinositol 3 kinase-protein kinase B and estrogen signaling.Molecular docking showed that the binding effect of active components and common targets was better.CONCLUSIONS:This study provides a theoretical reference for further discussion on fructus aurantii immaturus-almond in the treatment of constipation.关键词
网络药理学/枳实/杏仁/药对/便秘/作用机制Key words
Network pharmacology/Fructus aurantii immaturus/Almond/Drug pair/Constipation/Mechanism分类
药学引用本文复制引用
孟令昀,肖长芳,胡濛,孙飏炀,王群博,姚一博..基于网络药理学及分子对接探讨枳实-杏仁药对治疗便秘的作用机制[J].中国医院用药评价与分析,2023,23(12):1416-1421,6.基金项目
国家自然科学基金资助项目(No.82174373,81603625) （No.82174373,81603625）
上海中医药大学杏林学者及追踪计划项目(No.RC-2017-02-08) （No.RC-2017-02-08）
上海市临床重点专科项目(No.shslczdzk04301) （No.shslczdzk04301）
中医药流派发展高地建设——海派中医流派传承延伸计划项目[No.ZY(2021-2023)-0209] （2021-2023）
全国中医学术流派传承工作室第二轮建设项目(No.国中医药人教函[2019]62号) （No.国中医药人教函[2019]62号）
第七批全国名老中医药专家学术经验继承人项目 （）
