摘要
目的:探讨川芎-葛根配伍的药效物质基础和作用机制。方法:基于TCMSP数据库收集两药的化合物及药物靶点,基于ADME参数筛选活性成分,利用SwissTargetPredication对靶点进行标准化转换后在STRING平台对人源靶标进行PPI分析,利用Cytoscape的NetworkAnalyzer进行拓扑学参数分析,CytoHubba筛选核心节点,MCODE寻找功能相似的模块,ClueGO进行GO功能富集,RectomeFI筛选最显著通路,利用KEGG对最显著的通路进行绘制,Metscape构建代谢物网络。结果:得到川芎189个成分,葛根18个成分,川芎、葛根总化学物207个,经ADME条件筛选得到两者的活性分子之和11个,关键人源蛋白共58个,Hub节点筛选出核心化合物4个,核心靶点6个,GO富集分析得到,生物学过程部分,以腺苷酸环化酶抑制G蛋白偶联乙酰胆碱受体信号通路富集程度最高;分子功能部分,以肾上腺素受体活性、乙酰胆碱结合的基因富集程度最高;细胞组分部分,以核常染色质富集程度最高。KEGG通路分析涉及癌症通路、神经活性配体-受体相互作用、PI3K-Akt信号通路等10条通路最显著。结论:本研究对川芎-葛根的功效物质基础和可能的作用机制进行了验证和分析,为研究有效中药配伍的科学内涵提供了依据。
Objective:To explore the effective material basis and mechanism of the compatibility of Chuanxiong(Ligusticum llichii)and Gegen(Puerarialobata).Methods:Collect the compounds and drug targets of the two drugs based on the TCMSP database,screen the active ingredients based on ADME parameters,use SwissTargetPredication to standardize the conversion of the targets,and perform PPI analysis on the human target on the STRING platform,and use Cytoscape′s NetworkAnalyzer to perform topology parameters for analysis,CytoHubba screens core nodes,MCODE looks for modules with similar functions,ClueGO performs GO function enrichment,RectomeFI screens the most significant pathways,uses KEGG to map the most significant pathways,and Metscape constructs a metabolite network.Results:Obtained 189 components of Ligusticum chuanxiong,18 components of Pueraria lobata root,and 207 total chemical compounds of Pueraria chuanxiong root.The total of 11 active molecules and 58 key human proteins were screened by ADME conditions.The core compounds were screened out by 4 hub node and 6 core targets,which were obtained by GO enrichment analysis.In the biological process part,adenylate cyclase inhibits the G protein-coupled acetylcholine receptor signaling pathway with the highest degree of enrichment;the molecular function part is received by adrenaline.Somatic activity and acetylcholine-binding genes are the highest enriched;in the cell component part,nuclear euchromatin is the highest enriched.KEGG pathway analysis involves 10 pathways including cancer pathway,neuroactive ligand-receptor interaction,PI3 K-Akt signaling pathway,and so on.Conclusion:This study verifies and analyzes the effective material basis and possible mechanism of the compatibility of Chuanxiong(Ligusticum llichii)and Gegen(Puerarialobata),and provides a basis for studying the scientific connotation of effective Chinese medicine compatibility.
作者
邓雅文
李军
DENG Yawen;LI Jun(Guang’anmen Hospital Affiliated to China Academy of Chinese Medical Sciences,Beijing China 100053)
出处
《中医学报》
CAS
2020年第11期2417-2426,共10页
Acta Chinese Medicine
基金
国家自然科学基金项目(81973836)
首都卫生发展科研专项重点攻关项目(2020-1-4151)
中国中医科学院中医药科技重大成果引导项目(ZZ13-ZD-04)。
关键词
网络药理学
川芎
葛根
配伍
癌症通路
network pharmacology
Chuanxiong(Ligusticum llichii)
Gegen(Pueraria lobata)
compatibility
cancer pathway
