生物信息学2025，Vol.23Issue(4)：291-303,13.DOI:10.12113/202407003
基于网络药理学和分子对接探讨消瘿贴治疗桥本甲状腺炎的分子机制
Molecular mechanism of Xiaoying plaster in the treatment of Hashimoto's thyroiditis based on network pharmacology and molecular docking
摘要
Abstract
To clarify the potential mechanism of Xiaoying plaster in the treatment of Hashimoto's thyroiditis(HT)based on network pharmacology and molecular docking techniques.The main components and corresponding protein targets of Xiaoying plaster are searched in the TCMSP,HERB,BATMAN and papers.The targets of HT are collected from the GeneCards databases.A Venn diagram is constructed to obtain the intersection targets between the compound targets and disease targets,and the qualified targets are imported into the STRING database.The protein-protein interactions network is constructed using Cytoscape 3.10.2 Gene Ontology(GO),Kyoto Encyclopedia of Genes and Genomes(KEGG),Reactome and WikiPathways enrichment analyses are performed on the intersection targets to explore the relevant signaling pathways of HT and Xiaoying plaster.Molecular docking studies.A total of 292 active components,3 434 HT related targets,381 interaction targets,and 261 intersection targets of Xiaoying plaster are collected.Through PPI network analysis,10 key targets are identified,with the top five targets ranked by Degree values including tumor protein p53(TP53),protein kinase B1(AKT1),transcription factor AP-1(JUN),tumor necrosis factor(TNF),and sarcoma(SRC).GO,KEGG,Reactome and WikiPathways analyses indicated that Xiaoying plaster's treatment of HT mainly involves biological processes such as positive regulation of transcription from RNA polymerase Ⅱ promoter,positive regulation of gene expression,and negative regulation of apoptotic process.The signaling pathways mainly include the Signaling by Interleukins,PI3K-Akt,and AGE RAGE pathway.Molecular docking results show that SRC exhibited high binding activity with isorhamnetin.Quercetin,kaempferol,oleic acid,beta-elemene,eugenol,apigenin,and Methyleugenol are important active compounds and are verified through molecular docking simulations.This study clarifies from multiple perspectives that Xiaoying plaster may exert therapeutic effects on HT by regulating multiple targets and pathways,providing a scientific basis for further investigating the effects of Xiaoying plaster on HT.关键词
桥本甲状腺炎/穴位贴敷/网络药理学/分子对接/分子机制Key words
Hashimoto's thyroiditis/Acupoint application/Network pharmacology/Molecular docking/Molecular mechanisms分类
医药卫生引用本文复制引用
QIAO Xue,MU Silin,GAO Shang,DONG Yanling,CHEN Hanhan,LI Jingwei,CHEN Hongzhi..基于网络药理学和分子对接探讨消瘿贴治疗桥本甲状腺炎的分子机制[J].生物信息学,2025,23(4):291-303,13.基金项目
山东省中医药科技项目(No.M20241708) （No.M20241708）
山东省医药卫生科技发展计划项目(No.202016001022 （）
No.202204010433) （）
齐鲁医派中医学术流派传承项目(No.鲁卫函[2022]93号) （No.鲁卫函[2022]93号）
山东省中医药高层次人才培育项目(No.鲁卫函[2022]148号) （No.鲁卫函[2022]148号）
中华中医药学会春播行动中医药贴敷疗法项目(No.H20210908-04) （No.H20210908-04）
新锐肿瘤支持治疗课题研究项目(No.cphcf-2022-191). （No.cphcf-2022-191）
