基于网络药理学和分子对接技术探讨丹参酮ⅡA治疗强直性脊柱炎的作用机制  

To investigate the mechanism of tanshinoneⅡA in the treatment of ankylosing spondylitis based on network pharmacology and molecular docking techniques

作　　者：孙田田 刘宏潇[2] 陈悦宁 SUN Tiantian;LIU Hongxiao;CHEN Yuening(Graduate School of Beijing University of Chinese Medicine,Beijing 100029,China)

机构地区：[1]北京中医药大学研究生院,100029 [2]中国中医科学院广安门医院风湿病科

出　　处：《环球中医药》2024年第11期2227-2233,共7页Global Traditional Chinese Medicine

基　　金：国家自然科学基金面上项目(81873292);中国中医科学院科技创新工程重大攻关项目(CI2021A01506);北京市自然科学基金面上项目(7212190)。

摘　　要：目的基于网络药理学和分子对接技术探讨丹参酮ⅡA治疗强直性脊柱炎(ankylosing spondylitis,AS)的作用机制。方法运用PubChem数据库、Swiss Target Prediction数据库和SuperPred数据库收集丹参酮ⅡA的主要作用靶点,通过GeneCards数据库、TTD数据库和DisGeNET数据库获取AS的主要靶点,筛选药物与疾病的共同靶点,构建药物—疾病—作用靶点网络图,并借助STRING平台构建蛋白—蛋白互作(protein-protein interaction networks,PPI)网络,采用DAVID数据库行GO(gene ontology)功能富集分析与KEGG(Kyoto encyclopedia of genes and genomes)通路富集分析,明确丹参酮ⅡA治疗AS的核心靶点及作用机制,运用AutoDockTools1.5.6软件对关键活性成分与核心潜在靶点进行分子对接。结果共获取丹参酮ⅡA作用靶点138个,AS疾病靶点2676个,丹参酮ⅡA-AS交集靶点29个,丹参酮ⅡA治疗AS的核心靶点为EGFR(epidermal growth factor receptor)、HSP90AA1(heat shock protein 90 alpha family class a member 1)、KDR(kinase insert domain receptor)、GSTP1(glutathione S-transferase P1)、MAPK14(mitogen-activated protein kinase 14);GO功能富集分析发现1182个结果,KEGG通路富集分析发现56个结果,丹参的关键活性成分丹参酮ⅡA与5个潜在靶点进行分子对接,结果显示预测的关键成分与核心靶点具有较好的结合活性。结论丹参酮ⅡA治疗AS具有多靶点、多通路的作用机制,为临床治疗AS提供了新思路。Objective To explore the mechanism of tanshinoneⅡA in the treatment of ankylosing spondylitis(AS)based on network pharmacology and molecular docking techniques.Methods The main targets of tanshinoneⅡA were collected using PubChem database,Swiss Target Prediction database and SuperPred database,and the main targets of AS were obtained through GeneCards database,TTD database and DisGeNET database.The common targets of drugs and diseases were screened,the drug-disease-target network diagram was constructed,and the protein-protein interaction network was constructed with the help of STRING platform.GO functional enrichment analysis and KEGG pathway enrichment analysis were used in the DAVID database to identify the core targets and mechanism of action of tanshinoneⅡA in the treatment of AS.Molecular docking of key active ingredients with core potential targets was performed using AutoDockTools1.5.6 software.Results A total of 138 tanshinoneⅡA action targets,2676 AS disease targets and 29 TanshinoneⅡA-AS intersection targets were obtained.The core targets of TanshinoneⅡA treatment for AS were EGFR,HSP90AA1,KDR,GSTP1 and MAPK14.1182 results were found in GO functional enrichment analysis,56 results were found in KEGG pathway enrichment analysis,the key active component of salvia miltiorrhizae tanshinoneⅡA molecular bonding with 5 potential targets,the results showed that the predicted key components and core targets have good binding activity.Conclusion TanshinoneⅡA has a multi-target and multi-pathway mechanism in the treatment of AS,which provides a new idea for clinical treatment of AS.

关 键 词：脊柱炎 强直性 丹参酮ⅡA 网络药理学 分子对接 作用机制 

分 类 号：R285.5[医药卫生—中药学]