基于网络药理学和分子对接探讨小柴胡汤合当归芍药散治疗桥本甲状腺炎的作用机制
Mechanism analysis of Xiaochaihu decoction with Danggui Shaoyao powder in the treatment of Hashimoto's thyroiditis based on network pharmacology and molecular docking techniques
黄慧 1许嘉慧 1陆灏1
作者信息
- 1. 上海中医药大学附属曙光医院内分泌科,上海 201203
- 折叠
摘要
目的 采用网络药理学和分子对接技术探讨小柴胡汤合当归芍药散治疗桥本甲状腺炎(Hashimoto's thyroiditis,HT)的作用机制.方法 通过中药系统药理学、TCMSP数据库筛选复方中13味中药主要活性成分及作用靶点;通过OMIM、GeneCards数据库筛选HT靶点;通过Cytoscape 3.9.1构建中药-成分-靶点网络图及蛋白互作网络图,筛选关键靶点;通过DAVID数据库对交集靶点进行基因本体论、京都基因与基因组百科全书通路分析;通过AutoDock Vina进行分子对接,初步筛选并进一步验证复方核心化学成分.结果 共获得复方中活性成分190个,主要包括槲皮素、木犀草素及山柰酚等;成分靶点292个,疾病靶点2 132个,交集靶点171个,主要关键靶点为肿瘤蛋白p53、丝裂原活化蛋白激酶(mitogen-activated protein kinase,MAPK)3及蛋白激酶B等;本复方可能通过调节MAPK、白介素-17以及肿瘤坏死因子等信号通路对HT发挥治疗作用.结论 小柴胡汤合当归芍药散的复方核心成分可能为槲皮素、木犀草素、山柰酚及汉黄芩素,可能通过调节肿瘤相关信号通路对HT发挥治疗作用.
Abstract
Objective To investigate the mechanism of Xiaochaihu decoction combined with Danggui Shaoyao powder in the treatment of Hashimoto's thyroiditis(HT)based on network pharmacology and molecular docking techniques.Methods Traditional Chinese medicine(TCM)system pharmacology and TCMSP database were used to screen the main active components of 13 TCM compounds and their action targets.OMIM and GeneCards databases were used to screen the HT targets.Cytoscape 3.9.1 was used to construct the TCM-component-target network diagram and protein-protein interaction network diagram,and screen the key targets.The Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis were conducted for the intersection targets through the DAVID database.Molecular docking was carried out by AutoDock Vina,preliminary screening and further verification of the core chemical components of the compound.Results A total of 190 active ingredients were obtained,including quercetin,luteolin and kaempferol.There were 292 component targets,2 132 disease targets and 171 intersection targets.The main key targets were tumor protein p53,mitogen-activated protein kinase(MAPK)3 and protein kinase B.This compound may play a therapeutic role in HT by regulating MAPK,interleukin-17,tumor necrosis factor and other signaling pathways.Conclusion The core components of Xiaochaihu decoction and Danggui Shaoyao powder may be quercetin,luteolin,kaolin and baicalin,which may play a therapeutic role in HT by regulating tumor-related signaling pathways.
关键词
网络药理学/分子对接/小柴胡汤/当归芍药散/桥本甲状腺炎Key words
network pharmacology/molecular docking/Xiaochaihu decoction/Danggui Shaoyao powder/Hashimoto's thyroiditis引用本文复制引用
基金项目
华东片区及市级中医专科专病联盟建设项目(ZY2021-2023-0302)
上海市中医临床重点实验室项目(20DZ2272200)
出版年
2024
NETL
NSTL
万方数据