基于网络药理学和分子对接技术探讨青钱柳叶总黄酮治疗肾纤维化的物质基础及机制的研究  

Based on Material Basis and Network Pharmacology and Molecular Docking to Explore the Mechanism of Total Flavonoids from Leaves of Cyclocarya paliurus on Renal Fibrosis

作　　者：刘雅婷 王子晗 陈卫卫[2] Liu Yating;Wang Zihan;Chen Weiwei(Jiangsu Health Vocational College,Nanjing 211800,China;Guangxi University of Chinese Medicine,Nanning 530200,China)

机构地区：[1]江苏卫生健康职业学院,江苏南京211800 [2]广西中医药大学,广西南宁530200

出　　处：《广东化工》2025年第4期57-59,45,共4页Guangdong Chemical Industry

基　　金：国家自然科学基金项目(82000572);江苏省自然科学基金项目(BK20200056);广西壮瑶药重点实验室自主研发课题(GXZYYZZ2024-05);江苏卫生健康职业学院横向项目(横2024320103003586)。

摘　　要：目的:运用网络药理学和分子对接技术探讨青钱柳叶总黄酮治疗肾纤维化的物质基础及作用机制。方法:综合前期研究基础分类汇总青钱柳叶总黄酮主要活性成分,利用Swisstarget预测潜在靶点;通过GeneCards和OMIM数据库获取疾病靶点,应用STRING网站构建PPI和“药物-成分-靶点-通路”网络;最后将青钱柳叶总黄酮主要活性成分与关键靶点进行分子对接验证。结果:收集并筛选出21种黄酮类成分,9种为黄酮,11种为黄酮苷类,潜在靶点391个;关键靶点为AKT1、TP53、TNF、EGFR、ALB、SRC、BCL2、CASP3、HSP90AA1和ESR1;关键通路为PI3K-Akt信号通路;分子对接结果表明,青钱柳叶总黄酮的21种活性成分与多数关键靶点有较好的结合能力。结论:阿福豆苷、金丝桃苷、异槲皮苷、山奈酚-3-O-芸香糖苷、槲皮苷、牡荆素为青钱柳叶总黄酮治疗肾纤维化的核心成分,可能通过AKT1、EGFR、BCL2、CASP3和HSP90AA1等靶点调控PI3K-Akt信号的表达和磷酸化传导发挥作用。Objective:To study the material basis and mechanism of total flavonoids from leaves of Cyclocarya paliurus in treating renal fibrosis by using network pharmacology and molecular docking technique.Methods:The main active components of total flavonoids from leaves of Cyclocarya paliurus were classified based on previous studies,and the potential targets were predicted by Swisstarget.Disease targets were obtained from GeneCards and OMIM databases,and PPI and“drug-ingredient-target-pathway”networks were constructed by using STRING website.Finally,the main active components of total flavonoids from leaves of Cyclocarya paliurus were verified by molecular docking with key targets.Results:21 flavonoids were collected and screened out,9 were flavonoids,11 were flavonoid glycosides,and 391 potential targets were identified.The key targets were AKT1,TP53,TNF,EGFR,ALB,SRC,BCL2,CASP3,HSP90AA1and ESR1.The key pathway is PI3K-Akt signaling pathway.The results of molecular docking showed that the 21 active components of total flavonoids from leaves of Cyclocarya paliurus had good binding ability to most of the key targets.Conclusion:Afoside,Hyperoside,Isoquercetin,Nicotiflorin,Quercitrin and Vitexin are the core components of total flavonoids from leaves of Cyclocarya paliurus in the treatment of renal fibrosis,which may play a role in regulating the expression and phosphorylation of PI3K-Akt signal through AKT1,EGFR,BCL2,CASP3 and HSP90AA1.

关 键 词：青钱柳叶总黄酮 肾纤维化 PI3K-AKT信号通路 分子对接 网络药理学 

分 类 号：R285[医药卫生—中药学]