摘要
目的:探讨甘草泻心汤治疗复发性口腔溃疡的作用机制。方法:在中药系统药理学数据库与分析平台(TCMSP)数据库获取甘草泻心汤所含7味中药的化学成分并筛选出有效活性成分及其蛋白质靶点;构建“中药-活性成分-相关靶点”网络图并通过度值筛选出关键活性成分。获取复发性口腔溃疡的相关疾病靶点,将中药成分靶点和疾病相关靶点合并后去重得到交集靶点;将靶点的交集进行分析后得到蛋白质-蛋白质相互作用(PPI),并绘制PPI网络,筛选出核心靶点。对中药成分和疾病的交集靶点进行基因本体(GO)和京都基因和基因组数据库(KEGG)富集分析。完成关键活性成分和度值前4位核心靶点的分子对接模拟计算并进行可视化处理。结果:共筛选到甘草泻心汤主要活性成分164个,涉及268个有效成分靶点;GO富集分析共得到3078个条目,KEGG共富集到174条信号通路;分子对接结果表明筛选出的关键活性成分和核心靶点对接良好。结论:网络药理学方法预测甘草泻心汤发挥疗效主要与β-谷甾醇、豆甾醇、槲皮素、山柰酚4种活性成分相关,其可能作用于TNF、IL-1β、IL-6、CCL2、NOS3等关键靶点及通过激活AGE-RAGE、NF-κB、IL-17等信号通路从而发挥治疗复发性口腔溃疡的作用。
Objective:To explore the mechanism of action of Gancao Xiexin decoction in the treatment of recurrent oral ulcer.Methods:The chemical constituents of seven traditional Chinese medicines of Gancao Xiexin decoction were retrieved from the Traditional Chinese Medicines System Pharmacology Database and Analysis Platform(TCMSP).Effective active components and their protein targets were identified.A network diagram of"traditional Chinese medicine-active components-related targets"was constructed and the key active ingredient was determined based on degree value.Identify the relevant disease targets associated with recurrent oral ulcer.Combine the targets of traditional Chinese medicine components with disease-related targets to obtain the intersection targets.Analyze the intersection of the targets to determine protein-protein interaction(PPI),and construct a PPI network to identify the core targets.Gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)enrichment analysis was conducted on the intersection targets of traditional Chinese medicine components and diseases.Perform molecular docking simulation calculations and visualize the key active components along with the top 4 core targets based on degree value.Results:A total of 164 active components of Gancao Xiexin decoction were identified,involving 268 active ingredient targets.GO enrichment analysis yielded a total of 3078 items,while KEGG analysis enriched 174 signal pathways.Molecular docking results indicated successful binding of the selected key active components to the core targets.Conclusion:Network pharmacology suggests that Gancao Xiexin decoction primarily treats recurrent oral ulcer throughβ-sitosterol,stigmasterol,quercetin and kaempferol.It may target key proteins such as TNF,IL-1β,IL-6,CCL2,NOS3,and modulate pathways such as AGE-RAGE,NF-κB,IL-17 in the treatment of recurrent oral ulcers.
作者
袁园
秦雷明
庆慧
崔伟锋
YUAN Yuan;QIN Lei-ming;QING Hui;CUI Wei-feng(Henan Integrative Medicine Hospital,Zhengzhou 450004,China;Henan University of Chinese Medicine,Zhengzhou 450046,China)
出处
《中国合理用药探索》
CAS
2024年第3期83-91,共9页
Chinese Journal of Rational Drug Use
基金
河南省中医药科学研究专项课题(20-21ZY2269)。
关键词
甘草泻心汤
复发性口腔溃疡
网络药理学
分子对接
作用机制
Gancao Xiexin decoction
recurrent oral ulcer
network pharmacology
molecular docking
mechanism of action
