基于网络药理学方法及分子对接技术探讨“白芍-柴胡”药对治疗儿童抽动障碍的作用机制  

Discussion on the mechanism of“Baishao-Chaihu”herbal pair in treating childhood tic disorder based on network pharmacology and molecular docking

作　　者：谷笑彤 白晓红[2] 修婵[2] 宋金婷 Gu Xiaotong;Bai Xiaohong;Xiu Chan;Song Jinting(Liaoning University of Traditional Chinese Medicine,Shenyang Liaoning 110847;Affiliated Hospital of Liaoning University of Traditional Chinese Medicine,Shenyang Liaoning 110032)

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医院,辽宁沈阳110032

出　　处：《山西中医药大学学报》2024年第7期781-788,793,共9页Journal of Shanxi University of Chinese Medicine

基　　金：重大疾病治疗重点专科建设项目(国家中医优势专科)。

摘　　要：目的:基于网络药理学方法及分子对接技术研究“白芍-柴胡”药对治疗儿童抽动障碍(TD)的有效成分、靶点、信号通路和作用机制。方法:利用TCMSP数据库筛选出“白芍-柴胡”药对的有效成分及相关靶点,利用GeneCards、OMIM、DruGBank和TTD等数据库获取与儿童TD相关的疾病靶点。利用STRING数据库和CytoScape 3.7.2软件构建药物-疾病靶点网络,并进行GO功能分析和KEGG通路富集分析。通过分子对接技术对核心靶点和相关化合物进行验证,计算结合能,初步验证“白芍-柴胡”药对治疗儿童TD的作用机制。结果:“白芍-柴胡”药对治疗儿童TD的核心靶点为Akt1、IL-6、TNF、IL-1β,核心成分为槲皮素、山柰酚和β-谷甾醇。生物学通路主要作用于PI3K-Akt信号通路、IL-17信号通路、MAPK信号通路、TNF信号通路等。分子对接结果显示,核心成分与核心靶点具有较好的结合活性。结论:“白芍-柴胡”药对具有多成分、多靶点、多途径的特点,为其在儿童TD后续研究和临床应用提供启示。Objective:To investigate the active components,targets,signaling pathways,and mechanism of action of the“Baishao-Chaihu”herbal pair in treating childhood tic disorder(TD)using network pharmacology methods and molecular docking technology.Methods:Active components and related targets of the“Baishao-Chaihu”herbal pair were screened using the TCMSP database.Disease targets associated with childhood TD were obtained from databases such as GeneCards,OMIM,DruGBank,and TTD.A drug-disease target network was constructed using the STRING database and Cytoscape 3.7.2 software,and GO functional analysis and KEGG pathway enrichment analysis were performed.Molecular docking technology was used to validate the binding activity of core targets and related compounds,calculating the binding energy to preliminarily verify the mechanism of action of the“Baishao-Chaihu”herbal pair in treating childhood TD.Re⁃sults:The core targets of the“Baishao-Chaihu”herbal pair in treating childhood TD were Akt1,IL-6,TNF,and IL-1β,with the core components being quercetin,kaempferol,andβ-sitosterol.The main biological pathways involved the PI3KAkt signaling pathway,IL-17 signaling pathway,MAPK signaling pathway,and TNF signaling pathway.Molecular docking results showed good binding activity between core components and core targets.Conclusion:The“Baishao-Chaihu”herbal pair exhibits characteristics of multiple components,multiple targets,and multiple pathways,providing insights for subsequent research and clinical application in childhood TD.

关 键 词：抽动障碍 白芍-柴胡 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]