[1]李林,孙小慧,朱建敏,等.基于网络药理学和分子对接技术探究虎杖治疗桥本氏甲状腺炎的作用机制[J].西部中医药,2024,37(11):75-81.[doi:10.12174/j.issn.2096-9600.2024.11.16]
　LI Lin,SUN Xiaohui,ZHU Jianmin,et al.Mechanism of Huzhang in the Treatment of Hashimoto′s Thyroiditis based on Network Pharmacology and Molecular Docking Technology[J].Western Journal of Traditional Chinese Medicine,2024,37(11):75-81.[doi:10.12174/j.issn.2096-9600.2024.11.16]
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基于网络药理学和分子对接技术探究虎杖治疗桥本氏甲状腺炎的作用机制

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
37
期数:
2024年11期
页码:
75-81
栏目:
二次研究
出版日期:
2024-11-15

文章信息/Info

Title:
Mechanism of Huzhang in the Treatment of Hashimoto′s Thyroiditis based on Network Pharmacology and Molecular Docking Technology
作者:
李林1, 孙小慧2, 朱建敏2, 刘雪婷3, 李文悦1
1.山东中医药大学第一临床医学院，山东 济南 250000
2.山东中医药大学附属医院，山东 济南 250000
3.山东中医药大学中医学院，山东 济南 250000
Author(s):
LI Lin1, SUN Xiaohui2, ZHU Jianmin2, LIU Xueting3, LI Wenyue1
1.The First Clinical Medical School, Shandong University of Traditional Chinese Medicine, Jinan 250000, China
2.Affiliated Hospital to Shandong University of Traditional Chinese Medicine, Jinan 250000, China
3.School of TCM, Shandong University of Traditional Chinese Medicine, Jinan 250000, China
关键词:
桥本氏甲状腺炎; 网络药理学; 分子对接; 虎杖; 作用机制
Keywords:
Hashimoto's thyroiditis; network pharmacology; molecular docking; mechanism
分类号:
R581
DOI:
10.12174/j.issn.2096-9600.2024.11.16
文献标志码:
A
摘要:
目的基于网络药理学和分子对接技术，探究虎杖治疗桥本氏甲状腺炎（Hashimoto′s thyroiditis，HT）的作用机制。 方法从传统中医药系统药理学数据库和分析平台（traditional Chinese medicine systems pharmacology database，TCMSP）筛选获得虎杖的有效活性成分和作用靶点；从GeneCards数据库获得HT的疾病靶点，并使用Venn平台取交集，利用Cytoscape 3.7.2软件绘制“药物-成分-疾病-靶点”网络图；使用String数据库构建蛋白质相互作用网络，通过R软件筛选出核心靶点；再利用“DOSE”“clusterProfiler”“pathview”程序包（bioconductor）对其进行基因本体（gene ontology，GO）和基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）通路富集分析，绘制“成分-靶点-通路”网络图；最后通过AutoDock Vina等软件加以分子对接验证核心成分与核心靶点的相互作用。 结果筛选出药物有效活性成分10个、作用靶点164个，HT靶点587个，交集靶点61个，核心成分为槲皮素、木犀草素、囊毒碱、β-谷甾醇、大黄酸、儿茶素、鸭脚树叶碱等。蛋白-蛋白相互作用（protein-protein Interaction，PPI）网络核心靶点为蛋白激酶B1（protein kinase 1，Akt1）、半胱天冬酶3（cysteinyl aspartate specific proteinase 3，CASP3）、白细胞介素6（interleukin6，IL-6）、肿瘤坏死因子（tumor necrosis factor，TNF）、肿瘤蛋白p53（tumor protein p53，TP53）、白细胞介素1β（interleukin 1β，IL-1β）、禽肉瘤病毒17癌基因同源物（v-jun avian sarcoma virus 17 oncogene homolog，JUN）、前列腺素内过氧化物合酶2（prostaglandin-endoperoxide synthase 2，PTGS2）、表皮生长因子受体（epidermal growth factor receptor，EGFR）、缺氧诱导因子1A（hypoxia inducible factor 1A，HIF1A）等。PPI网络核心靶点为Akt1、CASP3、IL-6、TNF、TP53、IL-1β、JUN、PTGS2、EGFR、HIF1A等；KEGG通路富集分析共有157个条目，主要涉及脂质和动脉粥样硬化、晚期糖基化终末产物-晚期糖基化终末产物受体（advanced glycation end products-receptor for advanced glycation end products，AGE-RAGE）、IL-17、TNF、AGE-RAGE、IL-17等信号通路及利什曼病、乙型肝炎等，分子对接显示活性成分与核心靶点之间有较好的结合力。 结论虎杖治疗HT具有多成分、多靶点、多通路的特点，可以为今后的临床应用提供一定的理论参考和支持。
Abstract:
ObjectiveTo explore the mechanism of Huzhang (rhizoma polygoni cuspidati) in the treatment of Hashimoto's thyroiditis (HT) based on network pharmacology and molecular docking technology. MethodsThe active ingredients and targets of Huzhang were retrieved from TCMSP, the targets of HT were obtained from GeneCards database, and the intersection was gained using venn platform, Cytoscape 3.7.2 software was used to map the "drug-component-disease-target" network. String database was used to construct PPI network, R software was applied to screen the core targets. GO and KEGG pathway enrichment analysis of the targets were conducted using "DOSE", "clusterProfiler" and "pathview" program package (bioconductor), to draw the "component-target-pathway" network map. Consequently, the validation of the interaction between core component-core targets was conducted by molecular docking with software such as AutoDock Vina. ResultsTen active ingredients, 164 targets and 587 HT targets, 61 intersecting targets were identified, and the core ingredients were dermatophyllin, lignocerotoxin, saccharin, β-sitosterol, rhubarbic acid, catechin and platyphylline. The core targets of PPI network contained Akt1, CASP3, and IL-6, TNF, TP53, IL-1β, JUN, PTGS2, EGFR and HIF1A. KEGG pathway enrichment analysis found 157 items, mainly related to lipid and atherosclerosis, AGE-RAGE signaling pathway, IL-17, TNF, leishmaniasis and hepatitis B. The results of molecular docking displayed that there was good binding between active ingredients and core targets. ConclusionHuzhang owns the characteristics of multi-component, multi-target and multi-pathway in the treatment of HT, and it could provide certain theoretical reference and support for clinical application in the future.

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备注/Memo

备注/Memo:
李林（1995—），女，硕士学位。研究方向：乳腺、甲状腺疾病的临床诊治。山东省自然科学基金博士基金（ZR2017BH107）；山东省齐鲁卫生与健康杰出青年人才项目（鲁卫人字〔2020〕3号）；山东省中医药科技发展计划项目（2019-0160，2019-0090）；山东中医药大学附属医院朝阳人才项目（2019年）；济南市临床医学科技创新计划（202019157）；山东中医药大学附属医院院级课（yjkt2020-2021）。
更新日期/Last Update: 2024-11-15