基于网络药理学和分子对接技术探究经典名方辛夷散治疗过敏性鼻炎的潜在作用机制  

Mechanism of classic prescription Xinyi Powder in the treatment of allergic rhinitis based on network pharmacology and molecular docking technology

作　　者：龚元勋 赵净洁 罗妙 蒋彩英 韦洁莹 李玉丽 GONG Yuanxun;ZHAO Jingjie;LUO Miao;JIANG Caiying;WEI Jieying;LI Yuli(Discipline Construction and Science and Technology Innovation Management Office,Affiliated Hospital of Youjiang Medical University for Nationalities,Baise 533000,Guangxi,China;College of Integrated Traditional Chinese and Western Medicine,Hunan University of Chinese Medicine,Changsha 410208,Hunan,China;Life Science and Clinical Medicine Research Center,Affiliated Hospital of Youjiang Medical University for Nationalities,Baise 533000,Guangxi,China;Literature and Information Institute of Traditional Chinese Medicine,Hunan Academy of Traditional Chinese Medicine,Changsha 410013,Hunan,China)

机构地区：[1]右江民族医学院附属医院学科建设与科技创新管理办公室,广西百色533000 [2]湖南中医药大学中西医结合学院,湖南长沙410208 [3]右江民族医学院附属医院生命科学与临床医学研究中心,广西百色533000 [4]湖南省中医药研究院中医药文献信息研究所,湖南长沙410013

出　　处：《右江医学》2024年第4期303-312,共10页Chinese Youjiang Medical Journal

基　　金：广西壮族自治区中医药管理局2021年自筹经费科研课题(20210387)。

摘　　要：目的利用网络药理学和分子对接技术研究古代经典名方辛夷散用于过敏性鼻炎防治的潜在作用机制。方法通过TCMSP数据库检索经典名方辛夷散的活性成分并确定作用靶点,通过GeneCards Database、Online Mendelian Inheritance in Man数据库查询与过敏性鼻炎有关的分子靶点,获取两个数据库交集靶点基因。通过Search tool for the retrival of interacting genes/proteins数据库构建上述交集靶点的蛋白质相互作用网络,并导入Cytoscape 3.7.1软件中将分析结果可视化,进一步根据拓扑学数据筛选关键靶点。利用Metascape数据库对交集靶点进行GO和KEGG富集分析。运用AutoDockTools1.5.6软件将活性化合物与核心靶点蛋白进行分子对接。结果筛选得到辛夷散活性化合物184个,相关靶点224个,辛夷散与过敏性鼻炎共同的靶点104个。利用拓扑学筛选得到17个关键靶点,主要包括IL-6、TNF、AKT1、IL1B、VEGFA等。GO功能富集分析表明辛夷散治疗过敏性鼻炎可能涉及脂多糖的反应、细胞对有机环状化合物反应、氧化应激反应等1780条生物过程。KEGG通路结果显示主要参与IL-17信号通路、HIF-1信号通路、糖尿病并发症中的AGE-RAGE信号通路、癌症通路等。分子对接结果显示方中主要活性成分山奈酚、维斯体素、柚皮素、β-谷甾醇、芒柄花黄素等与IL-6、TNF、AKT1、IL1B、VEGFA等均能实现自发结合。结论经典名方辛夷散可能通过多成分、多靶点及多种通路治疗过敏性鼻炎,为深入研究辛夷散的作用机制提供了理论参考。Objective To explore the potential mechanism of the classic prescription Xinyi Powder in treating allergic rhinitis via network pharmacology and molecular docking technology.Methods TCMSP database was used to search the active ingredients of the classic prescription Xinyi Powder and obtain the action targets.GeneCards and OMIM databases were used to query the disease targets related to allergic rhinitis,and then intersection target genes were obtained.The protein interaction network with common targets was constructed by using STRING database,and the results were visualized by importing Cytoscape 3.7.1,and key targets were screened according to topological data.GO and KEGG enrichment analysis of intersection targets was carried out by using Metascape database.AutoDockTools1.5.6 software was used to dock active compounds and core target proteins.Results 184 active compounds,224 related targets of Xinyi Powder and 104 common targets of Xinyi Powder and allergic rhinitis were screened.17 key targets were screened by topology,mainly including IL-6,TNF,AKT1,IL1B and VEGFA,etc.GO functional enrichment analysis indicated that the treatment of allergic rhinitis with Xinyi Powder might involve 1780 biological processes,including lipopolysaccharide response,cellular response to organic cyclic compounds,and oxidative stress response,etc.KEGG pathway showed that it was mainly involved in IL-17 signal pathway,HIF-1 signal pathway,AGE-RAGE signal pathway in diabetic complications and cancer pathway,etc.Molecular docking results showed that the main active ingredients in the recipe were kaempferol,viscidin,naringenin,β-glutinosterol,mangiferin could spontaneously bind with IL-6,TNF,AKT1,IL1B,VEGFA,etc.Conclusion Classic prescription Xinyi Powder may treat allergic rhinitis via multi-components,multi-targets and multi-pathways,which provides a theoretical reference for further studying the mechanism of Xinyi Powder.

关 键 词：辛夷散 经典名方 网络药理学 分子对接 过敏性鼻炎 

分 类 号：R285[医药卫生—中药学]