基于网络药理学与分子对接技术探讨半夏厚朴汤"异病同治"胃食管反流病和慢性咽炎的作用机制
Mechanism of Banxia Houpu decoction in treating gastroesophageal reflux disease and chronic pharyngitis with concept of"same treatment for different diseases"based on network pharmacology and molecular docking technology
李妍 1王捷虹2
作者信息
- 1. 陕西中医药大学第一临床医学院,陕西 咸阳 712046
- 2. 陕西中医药大学附属医院消化内科,陕西 咸阳 712000
- 折叠
摘要
目的 基于中医学"异病同治"理论,运用网络药理学与分子对接技术探究半夏厚朴汤治疗胃食管反流病(GERD)和慢性咽炎的作用机制.方法 通过中药系统药理学数据库与分析平台、本草组鉴数据库、中医药百科全书数据库检索半夏厚朴汤活性成分及潜在靶点;通过GeneCards、TTD和OMIM数据库获得GERD和慢性咽炎相关靶点;通过Venny平台筛选药物与两种疾病的共同靶点;通过Cytoscape 3.9.1 软件构建"药物-活性成分-共同靶点-疾病"网络,以展示其交互作用关系;通过 STRING 平台构建共同靶点 PPI 网络;通过Metascape平台对共同靶点进行GO功能及KEGG通路富集分析;运用Schrödinger Suite对关键靶点和所有活性成分进行分子对接,验证潜在作用靶点与药物成分的结合能力,并筛选出主要活性成分.结果 共筛选半夏厚朴汤活性成分46 个,得到药物靶点223 个,共获得GERD疾病靶点2 170 个,慢性咽炎疾病靶点402 个,筛选得到疾病与药物共有靶点 59 个;其中核心靶点涉及IL-6、TNF、AKT1、IL-1β、VEGFA等;GO分析显示,共有靶点主要参与细胞群增殖的负调控、细胞转运的正向调控、炎症应答等生物过程;KEGG富集结果显示,共有靶点与癌症通路、JAK-STAT、NF-κB等信号通路相关.分子对接结果显示,核心蛋白与大多数活性成分存在结合位点,其中槲皮素、(+)-儿茶素、刺槐苷B、黄芩苷、鞣花酸等成分与核心靶点结合较为稳定,可推测为"异病同治"主要成分.结论 半夏厚朴汤可通过多成分、多靶点、多通路抑制细胞凋亡、减少炎症反应以及调节免疫等发挥对GERD和慢性咽炎的"异病同治"作用.
Abstract
Objective To explore the mechanism of Banxia Houpu decoction in treating gastroesophageal reflux disease(GERD)and chronic pharyngitis with concept of"same treatment for different diseases"in traditional Chinese medicine by network pharmacology and molecular docking technology.Methods The active ingredients and potential targets of Banxia Houpu decoction were retrieved from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,HERB and Encyclopedia of Traditional Chinese Medicine databases.The targets of GERD and chronic pharyngitis were obtained from GeneCards,TTD and OMIM databases.The common targets of herbs and diseases were screened through the Venny platform.The"herbs-active ingredients-common targets-diseases"network was established to demonstrate their interactions by Cytoscape 3.9.1 software.The PPI network of common targets was constructed by STRING.GO and KEGG enrichment analysis of common targets were carried out by Metascape platform.Schrödinger Suite was used to perform molecular docking of key targets and all active ingredients,verify the binding capacity of potential targets to herb ingredients,and screen out the main active ingredients.Results A total of 46 active ingredients of Banxia Houpu decoction and 223 herb targets were obtained.A total of 2 170 targets for GERD and 402 targets for chronic pharyngitis were obtained,and 59 common targets of diseases and herbs were screened out.The core targets involved IL-6,TNF,AKT1,IL-1β,VEGFA,etc.GO analysis showed that common targets were mainly involved in biological processes such as negative regulation of cell population proliferation,positive regulation of cell transport,and inflammatory response.The results of KEGG analysis showed that common targets were related to cancer pathway,JAK-STAT,NF-κB and other signaling pathways.The results of molecular docking showed that there were binding sites between core proteins and most of the active ingredients.Among them,quercetin,(+)-catechin,acanthoside B,baicalein,ellagic acid and other ingredients were stable in binding to core targets,which could be speculated to be the main ingredients of"same treatment for different diseases".Conclusion Banxia Houpu decoction can treat GERD and chronic pharyngitis with concept of"same treatment for different diseases"by inhibiting apoptosis,reducing inflammatory response and regulating immunity through multi-ingredient,multi-target and multi-pathway.
关键词
半夏厚朴汤/网络药理学/分子对接/胃食管反流病/慢性咽炎/异病同治Key words
Banxia Houpu decoction/network pharmacology/molecular docking/gastroesophageal reflux disease/chronic pharyngitis/same treatment for different diseases引用本文复制引用
基金项目
国家中医药基地拓展病临床研究项目(国中医科技函[2018]131号)
国家中医优势专科建设项目(陕中医药函[2018]206号)
陕西省特支计划人才项目(陕办发201746号)
出版年
2024
国家科技期刊平台
NSTL
万方数据