基于网络药理学和分子对接探讨黄芩抗弓形虫脑病及抑郁症作用机制  

Exploration of Mechanism of Action of Scutellariae Radix in Treating Toxoplasma Encephalitis and Depression Based on Network Pharmacology and Molecular Docking

作　　者：冯路瑶 王婧瑶 沈羽菱 孙绪光 付豪 李姗 FENG Luyao;WANG Jingyao;SHEN Yuling;SUN Xuguang;FU Hao;LI Shan(Basic Medical College of Jiujiang University,Jiujiang Jiangxi 332000,China;Tonggu County Center for Disease Control and Prevention,Tonggu Jiangxi 336299,China)

机构地区：[1]九江学院基础医学院,江西九江332000 [2]铜鼓县疾病预防控制中心,江西铜鼓336299

出　　处：《新中医》2025年第5期187-194,共8页New Chinese Medicine

基　　金：九江学院大学生创新创业训练计划资助项目(X202311843092,202411843023)。

摘　　要：目的:基于网络药理学及分子对接预测黄芩治疗弓形虫脑病及抑郁症的潜在有效成分及作用机制。方法:通过数据库检索并收集黄芩有效成分及潜在作用靶点;通过GeneCards辅以OMIM、TTD等疾病数据库获取弓形虫脑病和抑郁症的疾病靶点;获得药物和疾病的交集靶点后,导入STRING数据库构建靶点蛋白-蛋白互作网络图(PPI),运用Cytoscape软件进行可视化分析,构建黄芩治疗弓形虫脑病及抑郁症的“药物-活性成分-疾病-靶点”网络,通过CytoHubba插件筛选核心靶点;应用DAVID对交集靶点进行基因本体(GO)和京都基因与基因组百科全书(KEGG)分析,最后采用CB-DOCK2和RCSB BPD进行关键成分与有效靶点的分子对接研究。结果:从黄芩中筛选出35个活性成分,得到黄芩与弓形虫脑病及抑郁症共同靶点59个,主要涉及PI3K/AKT、EGFR酪氨酸激酶抑制剂耐药等信号通路。PPI分析得到黄芩发挥抗弓形虫脑病及抑郁症的前10个核心靶蛋白GAPDH、AKT1、EGFR、STAT3、BCL2、CASP3、PPARG、MTOR、SRC、STAT1,分子对接结果显示,β-谷甾醇和核心靶点中的CASP3、BCL2具有最高亲和力,提示CASP3、BCL2可能是黄芩治疗弓形虫脑病及抑郁症的主要作用靶标。结论:黄芩可能通过AKT1、EGFR、BCL2、CASP3、MTOR、SRC等靶点,调控PI3K/AKT、EGFR酪氨酸激酶抑制剂耐药等信号通路发挥抗弓形虫脑病及抑郁症的作用。Objective:To predict the potential effective components and mechanism of action of Scutellariae Radix in the treatment of Toxoplasma encephalitis and depression based on network pharmacology and molecular docking.Methods:The effective components and potential targets of Scutellariae Radix were retrieved and collected from databases.Disease targets for Toxoplasma encephalitis and depression were obtained from GeneCards,supplemented by disease databases such as OMIM and TTD.After obtaining the intersection targets of the Chinese herb and the disease,they were imported into the STRING database to construct a protein-protein interaction network(PPI),which was visualized via Cytoscape software.A"Chinese herb-active components-disease-targets"network for Scutellariae Radix in the treatment of Toxoplasma encephalitis and depression was constructed,and core targets were screened via the CytoHubba plug-in.DAVID was used to perform Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)analyses on the intersection targets.Finally,CB-DOCK2 and RCSB BPD were used to conduct molecular docking studies of key components with effective targets.Results:A total of 35 active components were screened from Scutellariae Radix,and 59 common targets for Scutellariae Radix,Toxoplasma encephalitis,and depression were identified,mainly involving signaling pathways such as PI3K/AKT and EGFR tyrosine kinase inhibitor resistance.PPI analysis identified the top 10 core target proteins for Scutellariae Radix in treating Toxoplasma encephalitis and depression:GAPDH,AKT1,EGFR,STAT3,BCL2,CASP3,PPARG,MTOR,SRC,and STAT1.Molecular docking results showed thatβ-sitosterol had the highest affinity with CASP3 and BCL2 among the core targets,suggesting that CASP3 and BCL2 may be the main targets of Scutellariae Radix in treating Toxoplasma encephalitis and depression.Conclusion:Scutellariae Radix may regulate signaling pathways such as PI3K/AKT and EGFR tyrosine kinase inhibitor resistance through targets including AKT1,EGFR,BCL2,CASP3,MTOR,an

关 键 词：黄芩 弓形虫脑病 抑郁症 网络药理学 分子对接 作用机制 

分 类 号：R258[医药卫生—中医内科学]