基于网络药理学及分子对接技术探究天山花楸抗哮喘的作用机制  

To explore mechanism of anti-asthma effect of Sorbus tianschanica Rupr.based on network pharmacology and molecular docking technology

作　　者：吴娜 屯妮萨古丽·艾买提江 李改茹[1] WU Na;Tunnisaguli Aimaitijiang;LI Gairu(College of Pharmacy,Xinjiang Medical University,Urumqi 830017,China)

机构地区：[1]新疆医科大学药学院,乌鲁木齐830017

出　　处：《新疆医科大学学报》2022年第10期1179-1184,共6页Journal of Xinjiang Medical University

基　　金：新疆维吾尔自治区自然科学基金(2020D01C167)。

摘　　要：目的通过网络药理学方法和分子对接技术研究天山花楸抗哮喘作用机制。方法依托课题组前期实验结果建立天山花楸化合物库,利用SWISS ADME筛选潜在活性成分;通过TCMSP和BATMAN-TCM数据库收集药物靶点,GeneCards、Herb和DisGeNET数据库获取哮喘相关的靶点;运用STRING数据库构建蛋白质相互作用网络图,使用R语言进行GO和KEGG富集分析;使用AutoDock进行分子对接。结果筛选出天山花楸作用于哮喘的靶点240个,其中核心靶点19个;GO富集分析主要涉及氧化应激的细胞反应、上皮细胞增殖、膜筏、激活转录因子结合等。KEGG富集通路分析显示天山花楸干预哮喘主要涉及IL-17、肿瘤坏死因子、Toll样受体、Th17细胞分化、HIF-1等信号通路。分子对接结果显示活性成分和关键靶点有良好的结合能力。结论天山花楸可通过多靶点、多途径发挥抗哮喘作用。Objective To preliminarily explore the mechanismof anti-asthma effect of Sorbus tianschanica Rupr.through network pharmacology methods and molecular docking technology.Methods To establish a compound library of Sorbus tianschanica Rupr.through preliminary experiments and screen potential active ingredients with using SWISS ADME;to collect drug targets through TCMSP and BATMAN-TCM databases;to obtain asthma-related targets through GeneCards,Herb and DisGeNET databases;protein interaction network was constructed by using STRING database,and GO and KEGG enrichment analysis by R language;molecular docking by using AutoDock.Results 240 asthma targets were screened,including 19 core targets;GO enrichment analysis mainly involved cellular response to oxidative stress,epithelial cell proliferation,membrane rafts,and activation of transcription factor binding.The KEGG enrichment pathway analysis showed that Sorbus tianschanica Rupr.interfered with asthma that mainly involved IL-17,tumor necrosis factor,Toll-like receptor,Th17 cell differentiation and HIF-1.The molecular docking results showed a good binding ability between the active components and key targets.ConclusionSorbus tianschanica Rupr can exert anti-asthma effects through multi-target and multi-pathway.

关 键 词：天山花楸 哮喘 网络药理学 分子对接 

分 类 号：R966[医药卫生—药理学]