摘要
目的采用网络药理学和分子对接技术分析大补元煎治疗慢性疲劳综合征(CFS)作用机制,为经典古方名方新用提供依据。方法利用TCMSP检索大补元煎的化学成分及其相关作用靶点,并通过UniProt数据库对蛋白靶点进行规范。通过GeneCards、OMIM、PharmGKB、DrugBank数据库获取CFS相关靶点,将大补元煎作用靶点与CFS疾病靶点取交集,同时导入STRING数据库进行分析,并利用Cytoscape3.10.1软件构建蛋白相互作用(PPI)网络,利用Metascape数据库进行GO功能及KEGG通路富集分析,运用微生信平台将分析结果可视化。将核心靶点与相关活性成分进行分子对接,并使用PyMOL2.5.4软件绘制分子对接模式图。结果共检索出大补元煎活性成分204个、潜在作用靶点312个,主要活性成分包括槲皮素、山柰酚、β-谷甾醇、豆甾醇,与CFS相关靶点161个,以AKT1、TNF、IL6、IL1β、ALB等为核心靶点。GO功能富集结果主要涉及细胞对氮化合物、脂多糖、异生刺激的反应等;KEGG通路富集分析主要涉及AGE-RAGE、化学致癌-受体活化、内分泌抵抗、HIF-1等信号通路。分子对接结果显示,核心靶点与核心活性成分对接活性较强。结论大补元煎可通过AKT1、TNF、IL6等核心靶点及激活HIF-1信号通路、钙信号通路、AGE-RAGE信号通路等发挥治疗CFS的作用。
Objective To analyze the mechanism of Dabuyuan Decoction in the treatment of chronic fatigue syndrome(CFS)using network pharmacology and molecular docking;To provide a basis for new uses of the classical ancient prescriptions and famous prescriptions.Methods The chemical components of Dabuyuan Decoction and its related targets of action were retrieved using TCMSP,and protein targets were standardized through UniProt database.CFS related targets were obtained through GeneCards,OMIM,PharmGKB,and DrugBank databases.The obtained targets of action of Dabuyuan Decoction were taken to intersect with the disease targets of CFS and imported into the STRING databases for analysis.Protein interaction(PPI)network was constructed using Cytoscape 3.10.1 software,and GO and KEGG pathway enrichment analysis was performed using Metascape databases,and the analysis results were visualized using the Microbiotics platform.After molecular docking of the core targets with relevant active components,the molecular docking patterns were mapped using PyMOL 2.5.4 software.Results A total of 204 active components and 312 potential targets of action were retrieved from Dabuyuan Decoction,with the main active components including quercetin,kaempferol,β-sitosterol,and stigmasterol.Among them,there were 161 targets related to CFS,with AKT1,TNF,IL6,IL1β,and ALB as the core targets.The GO function enrichment results mainly involved cellular responses to nitrogen compounds,lipopolysaccharides,xenobiotic stimuli,etc.;KEGG pathway enrichment analysis mainly involved signaling pathways such as AGE-RAGE,chemical carcinogenesisreceptor activation,endocrine resistance,and HIF-1.The molecular docking results showed that the core targets and the core active components docking activity was strong.Conclusion Dabuyuan Decoction can exert therapeutic effects on CFS through core targets such as AKT1,TNF,IL6 and activation of HIF-1 signaling pathway,calcium signaling pathway and AGE-RAGE signaling pathway.
作者
傅钰诗
赵吉超
FU Yushi;ZHAO Jichao(Jiangxi University of Chinese Medicine,Nanchang 330004,China)
出处
《中国中医药图书情报杂志》
2024年第6期35-41,共7页
Chinese Journal of Library and Information Science for Traditional Chinese Medicine
基金
江西中医药大学校级创新训练计划(X202310412141)
江西省中医药管理局科技计划项目(2022B962)。
关键词
网络药理学
慢性疲劳综合征
虚劳
大补元煎
分子对接
network pharmacology
chronic fatigue syndrome
asthenic exhaustion
Dabuyuan Decoction
molecular docking
