基于网络药理学探讨消瘿灵水丸治疗甲状腺结节的作用机制  

Mechanism of Xiaoying Lingshui Pills(消瘿灵水丸)in Treatment of Thyroid Nodules Based on Network Pharmacology

作　　者：吴阳 郭风宜 刘子玉 金哲[2] 尹远平[2] 王智民[3] 杨潇[2] WU Yang;GUO Fengyi;LIU Ziyu;JIN Zhe;YIN Yuanping;WANG Zhimin;YANG Xiao(Liaoning University of Traditional Chinese Medicine,Shenyang 110847,Liaoning,China;Second Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang 110034,Liaoning,China;Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang 110032,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第二医院,辽宁沈阳110034 [3]辽宁中医药大学附属医院,辽宁沈阳110032

出　　处：《辽宁中医杂志》2023年第7期167-172,I0002,I0003,共8页Liaoning Journal of Traditional Chinese Medicine

基　　金：沈阳市中青年科技创新人才支持计划(RC200370);辽宁省科技厅自然基金项目(2019-MS-207);国家自然科学基金青年基金项目(82104805);国家自然科学基金面上项目(82274455);尹远平全国名老中医药专家传承工作室。

摘　　要：目的运用网络药理学方法探讨消瘿灵水丸治疗甲状腺结节(TN)潜在药理学作用机制。方法利用TCMSP、中药与化学成分数据库搜集消瘿灵水丸所含药物活性成分;利用TCMSP、SwissADME、Swiss Target Prediction数据库搜集成分靶点;利用Gene Cards、NCBI、DisGenet、OMIM数据库搜集TN靶点;利用Venny 2.1.0软件获取交集靶点;运用STRING进行蛋白质-蛋白质相互作用(PPI)网络构建,利用Cytoscape 3.9.0软件获取关键靶点网络图,绘制中药复方-活性成分-靶点网络图;利用Metascape进行GO、KEGG富集分析;在PDB和TCMSP数据库获取靶点和成分结构,利用Autodock Vina软件进行分子对接。结果共获得消瘿灵水丸活性成分127个、成分靶点322个,疾病靶点3020个,交集靶点178个,GO富集分析得到:1947个生物过程、112个细胞组成和195个分子功能,KEGG分析获得204条通路。(1)主要活性成分为槲皮素、山柰酚、木犀草素、β-谷甾醇等;(2)关键靶点为MAPK1、STAT3、TP53、AKT、JUN、TNF、RELA等;(3)主要通路包括:PI3K/AKT、JAK/STAT、MAPK、AGE-RAGE、TNF等信号通路。分子对接结果显示,消瘿灵水丸治疗TN的主要成分和关键靶点结合性能稳定。结论消瘿灵水丸通过多成分、多靶点、多通路发挥治疗TN的作用,为消瘿灵水丸治疗TN的后续实验研究开拓思路,为临床应用提供科学依据。Objective To explore the mechanism of Xiaoying Lingshui Pills(消瘿灵水丸)in treatment of thyroid nodules(TN)based on network pharmacology.Methods Using TCMSP database,Chinese medicine and chemical composition database,the ingredients of Chinese medicine were collected.TCMSP databases,SwissADME and Swiss Target Prediction were used to collect active ingredient targets.Gene Cards database,NCBI database,DisGenet database and OMIM database were used to collect TN relevant targets.Venny 2.1.0 mapping software was used to obtain the drug-disease intersection targets.String was used to build the PPI network.Cytoscape 3.9.0 software was used to obtain key target network maps.“Component-active ingredient-target”and“active ingredient of Xiaoying Lingshui Pills-disease target”network diagrams were constructed.Metascape platform was used for GO analysis and KEGG enrichment analysis of signal pathways.The structures of components and targets were obtained from PDB and TCMSP databases,and the molecular docking was performed using Autodock Vina software.Results A total of 127 active ingredients,322 potential targets of Xiaoying Lingshui Pills and 3020 TN targets were screened out.A total of 178 intersection targets were obtained.GO enrichment analysis yielded:1947 biological processes,112 cellular compositions and 195 molecular functions,and KEGG analysis yielded 204 pathways.①The main active ingredients were quercetin,kaempferol,lignan,β-sitosterol,etc.②Key targets were MAPK1,STAT3,TP53,AKT,JUN,TNF,RELA,etc.③Major pathways included PI3K/AK,JAK/STAT,MAPK,AGE-RAGE,TNF and other signalling pathways.The molecular docking results showed that the stable binding of the main active ingredients and key targets of Xiaoying Lingshui Pills for the treatment of TN.Conclusion Xiaoying Lingshui Pills play a role in the treatment of TN through multi-Chinese medicine,multi-component,multi-target and multi-signaling pathway to open up ideas for subsequent experimental studies on the treatment of TN with Xiaoying Lingshui Pil

关 键 词：网络药理学 分子对接 甲状腺结节 消瘿灵水丸 作用机制 

分 类 号：R581[医药卫生—内分泌]