兰州大学学报（医学版）2024，Vol.50Issue(11)：60-68,9.DOI:10.13885/j.issn.1000-2812.2024.11.009
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
摘要
Abstract
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 pharma-cology 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Key words
Jialiuxiao pill/thyroid nodule/network pharmacology/molecular docking/mechanism分类
医药卫生引用本文复制引用
王兴东,张国强,徐芬,靳永文,魏玉辉..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[J].兰州大学学报（医学版）,2024,50(11):60-68,9.基金项目
甘肃省科技计划重点研发计划资助项目(20YF3FA030) （20YF3FA030）
