桂枝茯苓胶囊基于生物信息学的药理网络及作用机制分析

Investigation for pharmacological network and Molecular functions of Guizhi Fuling Capsule By bioinformatics analysis

目的 :探讨桂枝茯苓胶囊的药理网络及分子作用机制。方法 :应用BATMAN-TCM数据库,依据Perlman的相似性方法预测桂枝茯苓胶囊各中药成分的潜在靶标,构建蛋白相互作用网络(protein-protein interaction,PPI)并筛选核心靶标,对靶标进行基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)通路分析、基因本体(Gene Ontology)分析,探讨桂枝茯苓胶囊的药理作用网络及分子作用机制。结果 :通过batman数据库预测得到桂枝茯苓胶囊成分靶标801个,在cytoscape3.6.0计算网络拓扑结构值,通过节点参数值筛选出22个网络中的核心节点,如SRC、NOTCH1,各单味中药之间具有不同数目的共同靶标,说明它们之间可能存在某些协同或拮抗的相互作用;KEGG通路富集分析结果显示枝茯苓胶囊可能同神经活性配体-受体相互作用、钙信号途径和cGMP-PKG信号通路发挥药理作用,GO分析显示生物过程13个条目,参与生物学调节、代谢过程调控、刺激应答、细胞增殖等生物过程。结论 :本研究通过对各单味中药成分靶标的生物学分析,初步得出桂枝茯苓胶囊在分子水平上发挥疗效的作用通路及相关靶标分子参与的生物学过程,阐释了基于中医基础理论中药功效同现代药理活性的关联性,为进一步的试验研究提供分子基础和理论依据。

Objective To investigate the potential pharmacological network and Molecular functions of Guizhi Fuling Capsule.Methods The compound-target of Guizhi Fuling Capsule was inquiryed by BATMAN-TCM Database.Then compoundtarget pairs were recorded with PPI network by Cytoscape software.Further the gene ontology and KEGG enrichment analysis were performed with Database for Annotation.Results A total of 801 compound-target pairs of Guizhi Fuling Capsule were obtained by BATMAN-TCM Database,then analyzed with the Cytoscape software to identify 22 hub targets,as SRC,NOTCH1.The targets of Guizhi Fuling Capsule clustering were highly enriched in Neuroactive Ligand-Receptor Interaction,Calcium Signaling Pathway,cGMP-PKG Signaling Pathway.Subsequent GO analysis showed that these targets were significantly located in membrane,macromolecular complex,and cytosol,mainly functioning as protein binding,ion binding,and molecular transducer activity,biological process showed 13 terms,as biological regulation,metabolic process,in response to stimulus.Conclusion Using bioinformatics analysis of the target of each herbal,we preliminarily concluded therapeutic effect of Guizhi Fuling Capsule on the molecular level and the biological process.The relationship between the efficacy of traditional Chinese medicine(TCM)and modern pharmacological activities was elucidated and provided theoretical basis for further clinical research.