摘要
目的:基于网络药理学和分子对接探讨复方扶芳藤合剂治疗慢性肺心病的作用机制。方法:通过TCMSP数据库和HERB网站筛选复方扶芳藤合剂的活性成分和潜在作用靶点,运用Gene Cards和OMIM-NCBI数据库筛选慢性肺心病的疾病靶点,基于药物与疾病的共同靶标利用String数据平台进行PPI网络拓朴分析得到核心靶标,运用DAVID数据库进行GO和KEGG富集分析,最终对筛选出5个主要活性成分与5个核心靶点进行分子对接验证。结果:网络药理学分析共筛选出复方扶芳藤合剂中槲皮素、山柰酚、7-O-甲基异核糖醇、芒柄花黄素、异鼠李亭等20个活性成分;与慢性肺心病具有AKT1、TP53、TNF、JUN、VEGFA等186个共同靶点;共有靶点主要富集在2702个GO条目和IL-17信号通路、TNF信号通路、MAPK信号通路、Th17细胞信号通路等180条相关通路;分子对接结果显示槲皮素与TP53、VEGFA靶点具有较强的结合力,山柰酚与TP53靶点、异鼠李亭与VEGFA靶点具有较强的结合力。结论:复方扶芳藤合剂治疗慢性肺心病,可能是由槲皮素、山柰酚、异鼠李亭等成分作用于相关核心靶点,通过调节IL-17、TNF及MAPK等信号通路而发挥抗炎、抗氧化效应。
Objective:To explore the mechanism of Compound Fufangteng Mixture in treating chronic pulmonary heart disease(CPHD)based on network pharmacology and molecular docking.Methods:Active components and potential targets of Compound Fufangteng Mixture were screened using the TCMSP database and HERB website.Disease targets of CPHD were identified through the GeneCards and OMIM-NCBI databases.Common targets of the drug and disease were analyzed using the STRING platform to construct a protein-protein interaction(PPI)network and identify core targets.GO and KEGG enrichment analyses were performed using the DAVID database.Finally,molecular docking was conducted to validate the interactions between five main active components and five core targets.Results:Network pharmacology analysis identified 20 active components in Compound Fufangteng Mixture,including quercetin,kaempferol,7-O-methylisomucronulatol,formononetin,and isorhamnetin.A total of 186 common targets were identified between the drug and CPHD,including AKT1,TP53,TNF,JUN,and VEGFA.The common targets were enriched in 2702 GO terms and 180 pathways,such as the IL-17 signaling pathway,TNF signaling pathway,MAPK signaling pathway,and Th17 cell differentiation signaling pathway.Molecular docking results showed strong binding affinities between quercetin and TP53/VEGFA,kaempferol and TP53,and isorhamnetin and VEGFA.Conclusion:Compound Fufangteng Mixture may treat CPHD through active components such as quercetin,kaempferol,and isorhamnetin acting on core targets and regulating signaling pathways like IL-17,TNF,and MAPK,thereby exerting anti-inflammatory and antioxidant effects.
作者
黄清玉
包延波
刘鹏业
黄椰雯
龚圣雯
HUANG Qingyu;BAO Yanbo;LIU Pengye;HUANG Yewen;GONG Shengwen(Ruikang Hospital Affiliated to Guangxi University of Chinese Medicine,Nanning Guangxi 530011,China;Guangxi University of Chinese Medicine,Nanning Guangxi 530001,China;The First Affiliated Hospital of Guangxi University of Chinese Medicine,Nanning Guangxi 530022,China)
出处
《新中医》
2025年第12期187-194,共8页
New Chinese Medicine
基金
广西中医药管理局自筹经费课题(GXZC2020072)
广西中医药大学科研课题面上项目(2023MS030)
大学生创新创业训练计划校级科研课题(20183061024)。
关键词
慢性肺心病
复方扶芳藤合剂
网络药理学
分子对接
作用机制
Chronic pulmonary heart disease
Compound Fufangteng Mixture
Network pharmacology
Molecular docking
Mechanism
