实用中医内科杂志2025，Vol.39Issue(4)：46-51,后插10-后插14,11.DOI:10.13729/j.issn.1671-7813.Z20240630
基于网络药理学及分子对接技术挖掘枳实理气功效治疗功能性便秘的作用机制
Regulating Qi Mechanism of Poncirus Aurantii for Functional Constipation Based on Network Pharmacology and Molecular Docking Techniques
摘要
Abstract
Objective Using network pharmacology and molecular docking to explore the key active ingredients,targets and pathways of Zhishi Liqi in the treatment of functional constipation,and to explore the possible pharmacodynamic material basis and potential molecular mechanism of Zhishi.Methods The main active components and their related targets were screened and collected by TCMSP,PubChem,SwissADME and other databases.Based on GeneCards database,related targets of regulating qi and functional constipation were retrieved,and the targets of regulating qi and functional constipation were mapped with those of trifoliate,a blind drug,to obtain the effective targets of Zhishi Liqi in treating functional constipation.The protein interaction(PPI)network was constructed based on STRING database.Visualize the results via Cytoscape 3.10.1.GO and KEGG path en-richment analysis was performed using DAVID database.The key active compounds and target genes of Trifoliate were screened,molecular docking was carried out to predict the binding of active compounds and core targets,the molecular mechanism of their possible action was obtained,and the network diagram of"compound-target-pathway"was constructed.Results There were 19 active ingredients and 1823 corresponding targets in Fructus aurantii.1313 target information related to regulating qi and 1011 target information related to functional constipation were selected in GeneCards database.Finally,120 key targets and 165 signa-ling pathways were obtained,including phosphatidylinositol 3-kinase(PI3K)/protein kinase B(Akt)signaling pathway,MAPK signaling pathway,EGFR tyrosine kinase inhibitor resistance pathway,etc.The main components of trifoliate in treating functional constipation are luteolin,naringin,isohesperetin,tangerine and hesperetin,and the key targets are AKT1,PIK3CA,MAPK1,MAPK3 and so on.Molecular docking showed that luteolin,naringin and tetraceolin were well combined with AKT1,PIK3CA,MAPK1 and MAPK3,respectively.Conclusion Luteolin,naringin,isohesperetin,tangerine and hesperetin in poncirus aurantii are the main active ingredients in the treatment of functional constipation.Meanwhile,Poncirus aurantii can activate multiple path-ways to treat functional constipation through the action of multiple components on multiple targets.The pathway of action of this drug may be similar to the PI3K-Akt signaling pathway.The MAPK signaling pathway and so on provide theoretical basis and scientific basis for further research on the clinical treatment of functional constipation in the future.关键词
枳实/理气/功能性便秘/网络药理学/分子对接/木犀草素Key words
aurantii fructus immaturus/regulating Qi/functional constipation/network pharmacology/molecular docking/luteolin分类
医药卫生引用本文复制引用
康婕,隋楠..基于网络药理学及分子对接技术挖掘枳实理气功效治疗功能性便秘的作用机制[J].实用中医内科杂志,2025,39(4):46-51,后插10-后插14,11.基金项目
国家自然科学基金项目(82174370) （82174370）
