基于网络药理学和分子对接探究韭菜籽治疗肾阳亏虚的机制  

Exploring mechanism of leek seed in treating kidney yang deficiency based on network pharmacology and molecular docking

作　　者：孙婕[1] 袁梦圆 尹国友[1] 闫宸菡 刘伟敏 SUN Jie;YUAN Meng-yuan;YIN Guo-you;YAN Chen-han;LIU Wei-min(Henan University of Urban Construction,Pingdingshan 467036,China;New Fengyang Campus of Zhengzhou Foreign Language School,Zhengzhou 450000,China)

机构地区：[1]河南城建学院,河南平顶山467036 [2]郑州外国语新枫杨学校,河南郑州450000

出　　处：《河南城建学院学报》2024年第5期116-123,共8页Journal of Henan University of Urban Construction

基　　金：河南省科技攻关项目(232102110087);国家级大学生创新创业训练计划项目(202311765034)。

摘　　要：利用网络药理学、生物信息学和分子对接技术,全面解析韭菜籽治疗肾阳亏虚的分子机制。首先使用TCMSP数据库筛选韭菜籽潜在靶点及活性成分,借助OMIM数据库和Genecards数据库整合疾病靶点,使用Venny2.1.0工具构建韦恩图,获得交集靶点。再通过STRING11.0数据库探究药物与疾病交集靶点的互作关系,利用DAVID数据库对交集靶点进行GO富集分析和KEGG通路富集分析。最后使用Cytoscape3.9.1软件构建韭菜籽的活性成分-靶点-通路网络图,选用AutoDock Tools软件对蛋白与成分进行分子对接验证。研究表明,通过筛选得到4个活性成分,确定了41个作用靶标,反式贡多糖酸和β-谷甾醇被确认为主要活性成分。富集分析显示其主要通过调控编码炎症相关靶蛋白发挥作用,涉及神经活性配体-受体相互作用、钙信号通路、癌症相关通路、神经退行性疾病、环磷酸腺苷通路等。分子对接发现,韭菜籽中关键活性成分通过氢键与靶蛋白结合,主要通过与Asn-35、Thr-272、Lys-297和Glu-140等氨基酸残基结合调控靶点表达。The paper intends to elucidate the molecular mechanism underlying the therapeutic effect of dandelion seeds on kidney yang deficiency through network pharmacology,bioinformatics,and molecular docking techniques.Firstly,the TCMSP database is used to screen the potential targets and active components of dandelion seeds,and disease targets are integrated using the OMIM database and Genecards database.Then,Venny2.1.0 tool is utilized to construct a Venn diagram from these two sets,revealing the shared targets.Secondly,the interactions between drugs and disease targets are investigated using the STRING11.0 database,and GO(Gene Ontology)enrichment analysis and KEGG pathway enrichment analysis are performed on the shared targets utilizing the DAVID database.Finally,Cytoscape3.9.1 software is employed to construct a network diagram depicting the active components,targets,and pathways associated with the chives seeds,while AutoDock Tools software is used for molecular docking validation of proteins and components.Research shows that four active compounds are identified through screening,with 41 targets,and the primary active components of caiers seeds in treating renal yang deficiency syndrome are trans-resveratrol glucoside and β-sitosterol.High-throughput analysis revealed its primary mode of action through regulation of coding inflammatory target proteins,involving neuroactive ligand-receptor interactions,calcium signaling pathways,cancer-related pathways,neurodegenerative diseases,and cyclic adenosine monophosphate signal transduction pathways.Molecular docking revealed that the key bioactive components in shepherd′s purse seeds interact with their target protein through hydrogen bonds,mainly by binding to amino acid residues such as Asn-35,Thr-272,Lys-297,and Glu-140,thereby regulating the expression of the target.

关 键 词：韭菜籽 肾阳亏虚 分子对接 网络药理学 靶点 

分 类 号：R285[医药卫生—中药学]