文献类型：期刊文献

中文题名：夏枯草治疗甲状腺结节的网络药理学分析及分子对接验证

英文题名：Network Pharmacological Analysis and Molecular Docking Verification of Prunella Vulgaris in the Treatment of Thyroid Nodules

作者：易希善[1];康学东[2];杨维杰[2];柏婷燕[1];肖国庆[1]

第一作者：易希善

机构：[1]甘肃中医药大学,甘肃兰州730000;[2]甘肃中医药大学附属医院,甘肃兰州730000

第一机构：甘肃中医药大学

年份：2022

卷号：39

期号：2

起止页码：38

中文期刊名：湖北民族大学学报（医学版）

外文期刊名：Journal of Hubei Minzu University(Medical Edition)

基金：甘肃省中医药管理局科研项目(GZKP-2020-30)。

语种：中文

中文关键词：夏枯草;甲状腺结节;网络药理学;分子对接技术;作用机制

外文关键词：Prunella vulgaris;thyroid nodules;network pharmacology;molecular docking;mechanism of action

摘要：目的基于网络药理学,采用数据挖掘的方法分析夏枯草治疗甲状腺结节(Thyroid nodules)的作用机制。方法通过TCMSP平台获取夏枯草的活性成分及其作用靶点;在GeneCards和OMIM数据库中获取与甲状腺结节相关的基因靶点,与药物靶点相互映射,构筑共同作用靶点;利用Cytoscape 3.7.0软件和STRING数据库11.0获得相互作用(PPI)网络图并进行拓扑分析。进而对关键靶点行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析,阐述夏枯草治疗甲状腺结节的作用机制。最后利用AUTODOCK 1.5.6软件进行分子对接可视化验证关键成分和蛋白的亲和力。结果共筛选出夏枯草作用于甲状腺结节的有效成分11个:槲皮素、木犀草素、山奈酚等。获得PPI核心靶点有白介素(IL-6)、血管内皮生长因子A(VEGFA)、胱天蛋白酶3(CASP3)等共68个,涉及GO生物学功能96个;治疗甲状腺结节的作用机制与117条通路相关,主要涉及PI3K-Akt、MAPK、TNF等通路。而分子对接结果显示关键成分如槲皮素、木犀草素、山奈酚与核心靶点IL-6、VEGFA、MAPK8、CASP3等有较高的亲和力。结论夏枯草通过多个靶点和多个信号通路发挥抗免疫、抗炎、抗病毒等作用有效治疗甲状腺结节。
Objective Based on network pharmacology,a data mining approach was employed to analyze the mechanism of action of Prunella vulgaris for thyroid nodules.Methods The active components and action targets of Prunella vulgaris were obtained through TCMSP platform.Gene targets related to thyroid nodules from GeneCards and OMIM databases did map with drug targets to construct common action targets.The interaction(PPI)network diagram was obtained by using Cytoscape 3.7.0 software and STRING database 11.0.Gene Ontology(go)function enrichment analysis and Kyoto Encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were performed on the key targets to explain the mechanism of Prunella vulgaris in the treatment of thyroid nodules.The molecular docking visualization was carried out by using autoclock 1.5.6 software to verify the affinity of key components and proteins.Results A total of 11 active ingredients of Prunella vulgaris on thyroid nodules were screened out(quercetin,luteolin,kaempferol,etc.)PPI core targets,including IL-6(interleukin),VEGFA(vascular endothelial growth factor A),CASP3(caspase 3),etc.were obtained.It involved 96 biological functions of Gene Ontology(GO).The mechanism of action in treating thyroid nodules was related to 107 pathways,mainly involving PI3K-Akt signaling pathway,MAPK signaling pathway,TNF signaling pathway,and so on.Molecular docking results showed that quercetin,luteolin and kaempferol had high affinity with core targets such as IL-6,VEGFA and MAPK8.Conclusion This study uses network pharmacology to show that Prunella vulgaris plays an anti immune,anti-inflammatory and anti-virus role in the effective treatment of thyroid nodules through multiple targets and multiple signal pathways.