基于UHPLC-Q-TOF/MS和网络药理学分析祛风宁肺散治疗哮喘的有效成分和机制  

Analysis on active components and mechanism of Qufeng Ningfei Powder in treating asthma based on UHPLC-Q-TOF/MS and network pharmacology analysis

作　　者：宋一丹 李秋月 董国伟[3] 肖和印[4] 郭凯[4] 赵欣[1] 陈艳霞[4] Song Yidan;Li Qiuyue;Dong Guowei;Xiao Heyin;Guo Kai;Zhao Xin;Chen Yanxia(Beijing University of Chinese Medicine,Beijing 100029,China;Pharmacology Laboratory,Wangjing Hospital of China Academy of Chinese Medical Sciences,Beijing 100102,China;Clinical Laboratory,Wangjing Hospital of China Academy of Chinese Medical Sciences,Beijing 100102,China;Pediatrics,Wangjing Hospital of China Academy of Chinese Medical Sciences,Beijing 100102,China)

机构地区：[1]北京中医药大学,北京100029 [2]中国中医科学院望京医院药理实验室,北京100102 [3]中国中医科学院望京医院检验科,北京100102 [4]中国中医科学院望京医院儿科,北京100102

出　　处：《国际中医中药杂志》2025年第1期64-74,共11页International Journal of Traditional Chinese Medicine

基　　金：中国中医科学院科技创新工程(CI2021A02507);中国中医科学院望京医院自主选题专项课题(WIYY-ZZXT-2023-02)。

摘　　要：目的对祛风宁肺散入血成分进行定性分析,并结合网络药理学和分子对接技术探讨其治疗哮喘的关键成分及作用机制。方法采用超高效液相色谱-四极杆静电场轨道阱高分辨质谱技术对祛风宁肺散入血成分进行定性分析。通过R语言分析GEO数据库芯片数据,获取哮喘差异表达基因,利用SwissTargetPrediction预测药物成分靶点。通过OMIM、GeneCards、TTD数据库检索哮喘相关靶点。利用韦恩在线分析工具分析药物和疾病的交集靶点,构建“药物-成分-靶点-疾病”网络,筛选核心成分。利用STRING数据库和Cytoscape 3.9.0软件构建PPI网络,筛选核心靶点。采用DAVID数据库进行GO功能和KEGG通路富集分析,验证潜在作用机制。通过分子对接验证关键成分与核心靶点的相互作用。结果共鉴定出祛风宁肺散64个成分,筛选出53个活性成分,对应609个靶点。获得哮喘与祛风宁肺散的交集靶点96个,药物与哮喘差异基因、药物靶基因的交集靶点6个。通过网络拓扑分析确定核心靶点IL6及其对应的核心成分。分子对接显示,祛风宁肺散主要活性成分与核心靶点蛋白IL6具有较高的结合性。结论祛风宁肺散入血成分可能通过IL6调控IL-17,对抗机体气道重塑、氧化应激及气道高反应性,从而治疗哮喘。Objective To explore the key components and mechanism of Qufeng Ningfei Powder in treating asthma through qualitative analysis of its blood components,combined with network pharmacology and molecular docking techniques.Methods The blood components of Qufeng Ningfei Powder were qualitatively analyzed using UPLC-QE-Orbitrap-MS technology.R language was employed to analyze chip data from the GEO database,obtaining a list of differentially expressed genes.SwissTargetPrediction was utilized to predict the targets of drug components.Asthma-related targets were searched through databases such as OMIM,GeneCards,and TTD.The intersection of drug and disease targets was identified using Venn online analysis tool,constructing a"drug-component-target-disease"network to screen potential core components.A protein-protein interaction network(PPI)of core targets was constructed using STRING platform and Cytoscape software.GO function enrichment and KEGG pathway analysis were conducted using DAVID database to validate potential mechanism.Molecular docking was performed to verify the interaction between key components and core targets.Results A total of 64 components were identified,from which 53 active components were screened,corresponding to 609 targets.Further searching disease databases revealed 96 target genes related to asthma,with an intersection of 6 genes between drug and asthma differential genes.Core target gene IL6 and its corresponding core compound were determined through network topology analysis.Molecular docking confirmed the binding of the main active components of Qufeng Ningfei Powder with the core target protein IL6.Conclusion The blood components of Qufeng Ningfei Powder may regulate IL-17 through IL6,counteract airway remodeling,oxidative stress,and airway hyperresponsiveness,and thus treat asthma.

关 键 词：哮喘 祛风宁肺散 网络药理学 超高效液相色谱-四极杆静电场轨道阱高分辨质谱技术 生物信息学 IL-17信号通路 

分 类 号：R28[医药卫生—中药学]