[1]王钧冬,刘昱,陆红梅,等.基于网络药理学和分子对接探讨白头翁汤治疗溃疡性结肠炎的主要成分及作用机制[J].西部中医药,2025,38(04):59-64.[doi:10.12174/j.issn.2096-9600.2025.04.12]
　WANG Jundong,LIU Yu,LU Hongmei,et al.Exploration into the Main Ingredients and Mechanism of Baitouweng Decoction in the Treatment of Ulcerative Colitis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2025,38(04):59-64.[doi:10.12174/j.issn.2096-9600.2025.04.12]
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基于网络药理学和分子对接探讨白头翁汤治疗溃疡性结肠炎的主要成分及作用机制()
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
38
期数:
2025年04期
页码:
59-64
栏目:
二次研究
出版日期:
2025-04-15

文章信息/Info

Title:
Exploration into the Main Ingredients and Mechanism of Baitouweng Decoction in the Treatment of Ulcerative Colitis Based on Network Pharmacology and Molecular Docking
作者:
王钧冬, 刘昱, 陆红梅, 谢红艳, 李燕, 曾进浩, 严然
成都中医药大学附属医院，四川 成都 610075
Author(s):
WANG Jundong, LIU Yu, LU Hongmei, XIE Hongyan, LI Yan, ZENG Jinhao, YAN Ran
Hospital of Chengdu University of TCM, Chengdu 610075, China
关键词:
溃疡性结肠炎; 白头翁汤; 网络药理; 分子对接
Keywords:
ulcerative colitis; decoction; network pharmacology; molecular docking
分类号:
R256.34
DOI:
10.12174/j.issn.2096-9600.2025.04.12
文献标志码:
A
摘要:
目的利用网络药理学和分子对接探讨白头翁汤治疗溃疡性结肠炎（ulcerative colitis UC）的活性化合物，研究其治疗UC的机制。 方法从中药系统药理学数据库（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）中检索白头翁汤的有效成分及相关靶点，从OMIM、DrugBank数据库获得UC相关靶点。利用Cytoscape构建中药复方目标网络，利用STRING数据库构建目标蛋白-蛋白质相互作用网络。基因本体论（gene ontology，GO）和京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）富集分析核心基因，获得相关的靶点通路。将白头翁汤的主要活性化合物与白细胞介素4（interleukin-4，IL-4）和环氧合酶2（prostaglandin-endoperoxide synthase 2，PTGS2）进行分子对接。 结果目标-靶点网络包括43个主要化合物和66个靶点，包括PTGS2、IL-4、IL-17、IL-8、胱天蛋白酶3（caspase-3，CASP3）、肿瘤蛋白P53（tumor protein 53，TP53）、丝裂原活化蛋白激酶1（mitogen-activated protein kinase 1，MAPK1）、基质金属蛋白酶9（matrix metalloproteinase 9，MMP9）等，GO和KEGG富集分析结果显示主要富集在AKT、IL-4、IL-17、RGE-RAGE等信号通路。对接结果表明槲皮素和黄柏碱是主要成分，分别与PTGS2和IL-4有较高的亲和力。 结论白头翁汤治疗UC的主要机制可能是通过槲皮素和黄柏碱对PTGS2和IL-2多条信号通路进行调节，如IL-4、IL-17、AKT信号通路等。该研究对进一步挖掘白头翁汤治疗UC的临床疗效和作用机制奠定了一定的基础。
Abstract:
ObjectiveTo explore the active compound of Baitouweng decoction in the treatment of ulcera-tive colitis (UC) using network pharmacology and molecular docking, and to study the mechanism of the decoction in treating UC. MethodsThe active ingredients and the relevant targets of the decoction were searched from TCMSP, and UC related targets were obtained from OMIM and DrugBank database. Cytoscape was utilized to construct target network of Chinese herbal compound, and STRING was applied to build target protein-protein interaction network. GO and KEGG enrichment analysis of the core genes were conducted to obtain the related target pathways. The main active compounds of the decoction were molecularly docked with IL-4 and PTGS2. ResultsTarget-target network contained 43 active compounds and 66 targets, including PTGS2, IL-4, IL-17, IL-8, CASP3, TP53, MAPK1, MMP9 and others, the results of GO and KEGG enrichment analysis showed that the main enrichment was in AKT signaling pathway, IL-4 signaling pathway and IL-17 signaling pathway, and RGE-RAGE signaling pathway. The results of molecular docking demonstrated that quercetin and berberine were the main ingredients, showing high affinity for PTGS2 and IL-4 respectively. ConclusionThe main mechanism of the decoction in the treatment of UC might be related to the regulation of multiple signaling pathways such as IL-4, IL-17 and AKT signaling pathway, by quercetin and berberine via PTGS2 and IL-2, and the study has laid a certain foundation for further excavation of clinical effects and the mechanism of the decoction in the treatment of UC.

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备注/Memo

备注/Memo:
王钧冬（1984—），男，副主任医师。研究方向：中医脾胃病学。Email：12007574@qq.com。国家自然科学基金青年基金（81803994）；四川省中医药管理局科学技术研究专项（2021MS019）；成都中医药大学附属医院科技发展基金（19ZX28）。
更新日期/Last Update: 2025-04-15