吴茱萸治疗腹泻的质量标志物预测分析  

Prediction and Analysis of Quality Markers in the Treatment of Diarrhea with Euodiae Fructus

作　　者：舒抒[1,2] 林美君 余静 况刚 银福军[1,2] Shu Shu;Lin Meijun;Yu Jing;Kuang Gang;Yin Fujun(Chongqing Key Lab.for the Utilization and Evaluation of Special Chinese Materia Medica Resources,Chongqing Academy of Chinese Materia Medica,Chongqing 400065,China;Chongqing Sub-center of National Resource Center for Chinese Materia Medica,China Academy of Chinese Medical Science,Chongqing 400065,China;Chongqing Research Center for Pharmaceutical Engineering,Chongqing Medical University,Chongqing 400016,China;Southwest Medical University,Luzhou 646000,China;Chongqing University of Education,Chongqing 400067,China)

机构地区：[1]重庆市中药研究院特色中药资源发掘与评价重庆市重点实验室,重庆400065 [2]中国中医科学学院中药资源中心重庆分中心,重庆400065 [3]重庆医科大学重庆药物工程研究中心,重庆400016 [4]西南医科大学,四川泸州646000 [5]重庆第二师范学院,重庆400067

出　　处：《中国野生植物资源》2024年第11期18-30,共13页Chinese Wild Plant Resources

基　　金：重庆市自然科学基金面上项目(cstc2020jcyj-msxmX0942);重庆市绩效激励引导专项(jxjl20210003)。

摘　　要：目的:基于网络药理学和分子对接技术探究吴茱萸治疗腹泻的作用机制并预测其质量标志物。方法:通过多个数据库检索和筛选,获取吴茱萸的活性成分、作用靶点及腹泻相关的疾病基因。利用STRING数据库构建蛋白质相互作用(PPI)网络,并结合Cytoscape软件进行网络拓扑分析以识别关键靶点。借助Metascape平台,对PPI网络的基因功能进行基因本体(GO)富集分析和京都基因与基因组百科全书(KEGG)信号通路的富集分析。进一步采用AutoDock软件,对活性成分与核心靶点之间的结合能力进行分子对接验证,最终结合“质量标志物-靶点-通路”网络,筛选并预测吴茱萸治疗腹泻的潜在质量标志物。结果:筛选出吴茱萸中24种活性成分,这些成分对应141个作用靶点与腹泻相关。通过网络拓扑分析后获得肿瘤蛋白p53(TP53)、RAC-α丝氨酸/苏氨酸蛋白激酶(AKT1)、转录因子AP-1(JUN)、肿瘤坏死因子(TNF)、白细胞介素-6(IL6)等24个核心靶点。GO和KEGG分析显示吴茱萸可能通过参与癌症通路、MAPK信号通路等多条通路在治疗腹泻方面发挥重要作用。通过分子对接和“质量标志物-靶点-通路”网络,筛选出槲皮素、β-谷甾醇作为吴茱萸治疗腹泻的质量标志物。结论:吴茱萸可以通过多成分、多靶点、多通路发挥治疗腹泻的作用,槲皮素、β-谷甾醇可以作为吴茱萸治疗腹泻的质量标志物,该结果进一步完善了吴茱萸的质量评价和控制体系。Objective:To explore the mechanism of Euodiae Fructus in treating diarrhea based on network pharmacology and molecular docking technology,and predict the quality markers.Methods:Active components,target proteins of Euodiae Fructus,and diarrhea-related genes were retrieved and screened from multiple databases.The protein-protein interaction(PPI)network was constructed using the STRING database,and key targets were identified through network topology analysis with Cytoscape software.Functional enrichment analysis of the PPI network,including Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)signaling pathways,was performed on the Metascape platform.Furthermore,molecular docking was conducted using AutoDock software to evaluate the binding affinities between active components and core targets.Finally,a"component-target-pathway"network was established to identify and predict the potential quality markers of Euodiae Fructus for diarrhea treatment.Results:A total of 24 active components in Euodiae Fructus were screened,and these components correspond to 141 diarrhea-related targets.Twenty-four core targets,including TP53、AKT1、JUN、TNF and IL6,were obtained after the network topology analysis.GO and KEGG analysis showed that Euodiae Fructus may play an important role in the treatment of diarrhea by participating in multiple pathways,such as cancer pathway and MAPK signaling pathway.Through molecular docking and"quality marker-target-pathway"network,quercetin andβ-sitosterol could be selected as quality markers of Euodiae Fructus in the treatment of diarrhea.Conclusion:Euodiae Fructus can treat diarrhea through multiple components,multiple targets and multiple pathways.Quercetin andβ-sitosterol can be used as quality markers of Euodiae Fructus in the treatment of diarrhea.This results further improved the quality evaluation and control system of Euodiae Fructus.

关 键 词：吴茱萸 腹泻 网络药理学 分子对接 质量标志物 

分 类 号：R932[医药卫生—生药学]