基于网络药理学和分子对接探讨甲瘤消丸治疗甲状腺结节的分子作用机制  

Molecular mechanism of Jialiuxiao pills for the treatment of thyroid nodule based on network pharmacology and molecular docking

作　　者：王兴东[1] 张国强[1,2] 徐芬 靳永文 魏玉辉 Wang Xingdong;Zhang Guoqiang;Xu Fen;Jin Yongwen;Wei Yuhui(Department of Pharmacy,The First Hospital of Lanzhou University,Lanzhou 730000,China;Industry Technology Innovation Alliance of Hospital Traditional Chinese Medicine Preparation for Gansu Province,Lanzhou 730000,China;School of Basic Medical Sciences,Lanzhou University,Lanzhou 730000,China)

机构地区：[1]兰州大学第一医院药剂科,甘肃兰州730000 [2]甘肃省医院中药制剂产业技术创新联盟,甘肃兰州730000 [3]兰州大学基础医学院,甘肃兰州730000

出　　处：《兰州大学学报（医学版）》2024年第11期60-68,共9页Journal of Lanzhou University（Medical Sciences）

基　　金：甘肃省科技计划重点研发计划资助项目(20YF3FA030)。

摘　　要：目的基于临床回顾性研究及网络药理学和分子对接技术探究甲瘤消丸(JLX)治疗甲状腺结节(TN)的作用及机制。方法收集并随访兰州大学第一医院2022年1月-2023年12月服用JLX的病例,评价JLX疗效及安全性;通过中药系统药理学数据库与分析平台和本草组鉴数据库收集JLX主要化学成分及其映射靶标,通过OMIM、GeneCards、Drugbank、PharmGk、DisGeNET和TTD数据库收集TN靶标。通过Image GP数据库对靶标基因本体和京都基因和基因组数据库富集分析,Cytoscape V3.11.0软件构建靶点-靶点及成分-靶点-通路相互作用。采用AutoDock vina软件分子对接核心成分和靶点。结果临床数据显示JLX安全有效;网络药理学和分子对接提示JLX中的活性成分槲皮素、山柰酚、维生素E、豆甾醇等通过调节核心靶标ESR1、AKT1、EGFR、PIK3CA、MAPK1、ERBB2等影响癌症信号通路、PI3KAkt信号通路、癌症蛋白多糖、促分裂原活化的蛋白质激酶信号通路发挥治疗TN的作用。结论临床研究结合网络药理学方法及分子对接技术研究表明JLX通过多成分、多靶点和多通路方式治疗TN,揭示了其潜在的药效物质和作用机制,为TN的药物开发和治疗靶点发现提供了依据。Objective To reveal the mechanism of Jialiuxiao pills(JLX)in the treatment of thyroid nodule(TN)based on clinical retrospective studies,network pharmacology and molecular docking.Method Data were collected from the patients taking JLX from January 2022 to December 2023 in The First Hospital of Lanzhou University and follow-up conducted to evaluate the efficacy and safety of JLX.The main chemical components and the targets of JLX were certified from TCMSP and HERB databases.The targets for TN were identified from OMIM,GeneCards,Drugbank,PharmGk,DisGeNET and TTD databases.STRING and Image GP database were utilized for an enrichment analysis of GO and the Kyoto Encyclopedia of Genes and Genomes.The proteins-proteins interaction and compounds-targets-pathways networks were constructed using Cytoscape 3.11.0 software.AutoDock vina was performed to visualize the patterns of interactions between the core compounds and key target.Results Clinical study results showed that JLX was safe and effective.Network pharmacology and molecular docking results showed that quercetin,kaempferol,vitamin E and stigsterol in JLX affected the cancer signaling pathway,PI3K-Akt signaling pathway,cancer proteoglycan and mitogen-activated protein kinase signaling pathway by regulating core targets ESR1,AKT1,EGFR,PIK3CA,MAPK1 and ERBB2 in treating TN.Conclusion Clinical studies combined with network pharmacology and molecular docking technology showed that JLX has the characteristics of having multi-component,multi-target and multi-pathway in the treatment of TN,which can provide a way to develop new drugs and therapeutic targets of TN.

关 键 词：甲瘤消丸 甲状腺结节 网络药理学 分子对接 作用机制 

分 类 号：R285.6[医药卫生—中药学]