基于网络药理学和分子对接的补中益气汤治疗桥本甲状腺炎的作用机制研究  

Network Pharmacology and Molecular Docking based the Mechanism of Buzhong Yiqi Decoction(补中益气汤)for the Treatment of Hashimoto Thyroiditis

作　　者：邹晓琳 刘子玉 王智民[2] 宋囡[1] 尹远平[3] 高天舒[2] 杨潇[3] ZOU Xiaolin;LIU Ziyu;WANG Zhimin;SONG Nan;YIN Yuanping;GAO Tianshu;YANG Xiao(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China;The Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang 110032,Liaoning,China;The Second Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang 110034,Liaoning,China)

机构地区：[1]辽宁中医药大学,辽宁沈阳110847 [2]辽宁中医药大学附属医院,辽宁沈阳110032 [3]辽宁中医药大学附属第二医院,辽宁沈阳110034

出　　处：《实用中医内科杂志》2023年第9期52-56,I0002-I0004,共8页Journal of Practical Traditional Chinese Internal Medicine

基　　金：国家自然科学基金面上项目(82274455);国家自然科学基金青年基金项目(81503474);辽宁省教育厅项目(L201923);辽宁省科技厅自然基金项目(2019-MS-207);沈阳市中青年科技创新人才支持计划项目(RC200370)。

摘　　要：目的基于网络药理学探讨补中益气汤治疗桥本甲状腺炎的作用机制。方法以TCMSP数据库为基础,根据ADME筛选补中益气汤中黄芪、白术、人参、当归、陈皮、柴胡、升麻、甘草8味中药的主要活性成分,并以SwissTargetPrediction数据库作为补充预测相关作用靶点,通过Genecards、DiGSeE、DisGeNET、CTD、NCBI和MalaCards数据库获取桥本甲状腺炎相关靶点,通过Cytoscape3.9.0软件构建“中药-成分-靶点网络”网络,并利用cytoHubba插件得到核心靶点;应用STRING数据库进行蛋白质相互作用分析;依托Metascape平台进行KEGG信号通路和GO生物富集分析;最后利用CB-DOCK对成分及核心靶点进行分子对接验证。结果补中益气汤治疗桥本甲状腺炎的核心活性成分164个,包括槲皮素、山柰酚、豆甾醇和β-谷甾醇等;核心靶点177个,包括JUN、MAPK1、MAPK14、AKT1、STAT3和IL-6等;共涉及2281个生物学过程、117个细胞组成和196个分子功能;富集通路196条,包括PI3K-Akt、MAPK、FoxO、HIF-1和TNF等信号通路;分子对接显示成分与靶点蛋白均展现了良好结合性能。结论补中益气汤通过多种成分参与、多个靶点交互、多条通路作用治疗桥本甲状腺炎,其机制可能涉及免疫炎症反应、氧化应激、细胞凋亡等方面。Objective To explore the mechanism of Buzhong Yiqi Decoction(补中益气汤)in the treatment of Hashimoto's thyroiditis based on network pharmacology.Methods Based on TCMSP database,the main active ingredients of eight Traditional Chinese medicines in Buzhong Yiqi Decoction(including Astragalus,Bai Shu,Ginseng,Angelica,Tangerine Peel,Chai Hu,Cohosh,Licorice)were selected according to ADME,and SwissTargetPrediction database was used as supplementary prediction target.The targets related to hashimoto's thyroiditis were obtained through Genecards,DiGSeE,DisGeNET,CTD,NCBI and MalaCards databases.The network of"TCM component-target network"was constructed by Cytoscape3.9.0 software,and the core targets were obtained by cytoHubba plug-ins.Protein interaction analysis was performed using STRING database.KEGG signaling pathway and GO bioenrichment analysis was performed on Metascape platform.Finally,CB-DOCK was used to verify the molecular docking of the components and core targets.Results There were 164 core active components of Buzhong Yiqi Decoc-tion in the treatment of Hashimoto's thyroiditis,including quercetin,kaoneferol,stigmasterol andβ-sitosterol.177 core targets,including JUN,MAPK1,MAPK14,AKT1,STAT3 and IL6,etc.A total of 2281 biological processes,117 cell composition and 196 molecular functions were involved.There were 196 enriched pathways,including PI3K-Akt,MAPK,FoxO,HIF-1 and TNF.Molecular docking showed that the target protein and the component showed good binding properties.Conclusion The mech-anism of the treatment of Hashimoto's thyroiditis through the participation of multiple components,multiple target interactions,and multiple pathways may involve immune inflammatory response,oxidative stress,apoptosis,etc.

关 键 词：网络药理学 补中益气汤 桥本甲状腺炎 自身免疫性甲状腺炎 

分 类 号：R289[医药卫生—方剂学]