中国肛肠病杂志2025，Vol.45Issue(11)：1-7,7.
基于网络药理学和分子对接技术探讨自拟黄柏败毒汤治疗溃疡性结肠炎的作用机制
Mechanism of Self-Formulated Huangbo Baidu Decoction in Treatment of Ulcerative Colitis Based on Network Pharmacology and Molecular Docking
摘要
Abstract
Objective To explore the mechanism of self-formulated Huangbo Baidu Decoction in the treat-ment of ulcerative colitis(UC)by means of network pharmacology and molecular docking technology.Methods The active components and their targets of self-formulated Huangbo Baidu Decoction were collected through the TCMSP database.The targets related to UC were obtained from GeneCards,Disgenet,TTD,OMIM,and PharmGKB databases.The intersection targets of the two were obtained by using a Venny dia-gram.The"drug-component-target-disease"interaction network was established with Cytoscape 3.9.1.The intersection targets were imported into the STRING database for network interaction analysis to construct a protein-protein interaction(PPI)network.The CytoNCA plug-in in Cytoscape was used to screen the core tar-gets.The DAVID platform was used for GO and KEGG enrichment analysis.The"prescription-pathway-target-disease"interaction network was established with Cytoscape 3.9.1.AutoDock Vina was used for molecular docking and Chimera X was used for visualization.Results A total of 77 active components and 230 targets of self-formulated Huangbo Baidu Decoction were identified,along with 3,637 disease-related tar-gets.The intersection of drug and disease targets yielded 159 common targets.Five main active components were determined:quercetin,luteolin,kaempferol,beta-sitosterol,and stigmasterol.PPI network analysis identified seven core targets:JUN,TP53,HIF1A,IL-6,AKT1,FOS,and EGFR.GO functional enrich-ment analysis revealed 23 molecular function(MF)entries,primarily involving enzyme binding;10 cellular component(CC)entries,mainly related to RNA polymerase Ⅱ transcription regulator complex;and 61 biologi-cal process(BP)entries,largely associated with positive regulation of miRNA transcription.KEGG pathway enrichment analysis identified 11 pathways,mainly involving the MAPK signaling pathway,TNF signaling pathway,Toll-like receptor signaling pathway,and Th17 cell differentiation.Molecular docking results showed that the binding energies of all active components with the core targets were below-5 kcal/mol,indi-cating favorable binding activity.Among them,stigmasterol exhibited the strongest binding activity with TP53,demonstrating the most optimal binding energy.Conclusion Self-formulated Huangbo Baidu Decoc-tion may play a role in the treatment of UC by regulating multiple targets and participating in MAPK signaling pathway,TH17 cell differentiation,Toll-like receptor signaling pathway,etc..关键词
溃疡性结肠炎/自拟黄柏败毒汤/网络药理学/信号通路/分子对接Key words
Ulcerative colitis/Self-formulated Huangbo Baidu Decoction/Network pharmacology/Signal-ing pathway/Molecular docking引用本文复制引用
董旭,曹军,范孟霞,安娜,丁照亮..基于网络药理学和分子对接技术探讨自拟黄柏败毒汤治疗溃疡性结肠炎的作用机制[J].中国肛肠病杂志,2025,45(11):1-7,7.基金项目
山东省中医药科技项目(M-2023293) （M-2023293）
日照市中医药科技项目(RZY2022A04) （RZY2022A04）
