基于网络药理学和分子对接技术探讨洗心汤治疗阿尔茨海默病潜在作用规律  

Investigation of the Potential Curative Effects of Xixin Decoction(洗心汤)on Alzheimer's Disease through the Utilization of Network Pharmacology and Molecular Docking Technology

作　　者：李志茹[1] 师建平[1] 麻春杰[1] 党赢 海日[1] 姜雪娇 LI Zhiru;SHI Jianping;MA Chunjie;DANG Ying;HAI Ri;JIANG Xuejiao(Inner Mongolia Medical University,Hohhot 010110,Inner Mongolia,China)

机构地区：[1]内蒙古医科大学,内蒙古呼和浩特010110

出　　处：《辽宁中医药大学学报》2025年第3期158-164,共7页Journal of Liaoning University of Traditional Chinese Medicine

基　　金：内蒙古自治区草原英才团队滚动支持项目(CYYCTD2024017);内蒙古医科大学致远人才项目(ZY0110013)。

摘　　要：目的运用网络药理学和分子对接技术探究洗心汤治疗阿尔茨海默病(Alzheimer's disease,AD)的潜在活性成分以及相关分子作用规律。方法使用TCMSP平台得到药物的活性成分,再使用PubMed数据库以及HERB本草组鉴数据库查询出活性成分的SMILES化合物结构式,随后把活性成分的结构式上传到SwissTargetPrediction平台筛选出潜在靶点。之后把所有潜在靶点进行汇总和去重,以得到洗心汤全部药味的有效作用靶点。利用GeneCards数据库、OMIM数据库、DisGeNet数据库得到阿尔茨海默病的所有作用靶点。利用在线韦恩分析工具得出交集靶点及Venn图。把得到的数据导入STRING数据库,得到蛋白质互作网络数据及交集靶点网络。采用Cytoscape3.9.1软件和Centiscape 2.2插件获得核心靶点,并构建“药物-活性成分-靶点-疾病”网络。用AutodockTools 1.2进行分子对接。经韦恩分析确定的药物-疾病关联性,在DAVID数据库中进行深入的研究,包括基因本体论(gene ontology,GO)富集分析和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)分析。结果通过对洗心汤的活性成分筛选以及靶点预测,获得有效靶点共1189个,活性成分132个。阿尔茨海默病靶点获取得到有效靶点共1568个。使用在线韦恩工具分析,获得交集靶点234个。山柰酚、柚皮素、甘草宁B、5,7-二羟基-3-(4-甲氧基苯基)-8-(3-甲基丁-2-烯基)色酮以及五味子酯乙等是该方的主要有效成分。主要的核心靶点为蛋白激酶B1(AKT1)、B淋巴细胞瘤-2基因(BCL2)、甘油醛-3-磷酸脱氢酶(GAPDH)、白细胞介素6(IL6)、肿瘤坏死因子(TNF)。分子对接表明主要的核心靶点与有效成分大部分结合活性较好。分子对接结合能排名前3位的为甘草宁B与AKT1;5,7-二羟基-3-(4-甲氧基苯基)-8-(3-甲基丁-2-烯基)色酮与AKT1;山柰酚与AKT1。KEGG分析得到187条通路。GO分析得到1003个生物过程、145�Objective By utilizing network pharmacology and molecular docking technology,explore the potential active ingredients and related molecular action patterns of Xixin Decoction(洗心汤)in the treatment of Alzheimer's disease.Methods To obtain the active ingredients of the drug using the TCMSP platform,and then use the PubMed database and HERB herbal identification database to search for the SMILES compound structural formula of the active ingredient.Then,the potential targets of action were obtained by uploading them to the SwissTargetPrediction platform,and the effective targets of all the medicinal flavors of Xixin Decoction were obtained by de duplication and summarization.Using GeneCards database,OMIM database,and DisGeNet database to obtain all the targets of Alzheimer's disease.Utilize online Venn analysis tools to identify intersection targets and create Venn diagrams.Imported the obtained data into the STRING database to acquire protein-protein interaction network data and intersection target network.Utilizing Cytoscape 3.9.1 software and Centrscape 2.2 plugin,core targets could be acquired and a“drug-active ingredient-target-disease”network constructed.Perform molecular docking using AutodockTools 1.2.By inputting the intersection targets of drug active ingredients and diseases into the DAVID platform for gene ontology(GO)enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)analysis.Results Xixin Decoction's target prediction enabled the screening of active ingredients and the acquisition of 1189 effective targets and 132 active ingredients.A total of 1568 effective targets were obtained for Alzheimer's disease.Using online Wayne tool analysis,234 intersection targets were obtained.Kaempferol,naringenin,gancaonin B,5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromone,gomisin B,and other effective ingredients were the main components.The main core targets were protein kinase B1(AKT1),B cell lymphoma-2 gene(BCL2),glyceraldehyde-3-phosphate dehydrogenase(GAPDH),interleukin 6(

关 键 词：阿尔茨海默病 洗心汤 网络药理学 

分 类 号：R289.66[医药卫生—方剂学]