基于网络药理学结合分子对接探究金氏鼻渊方治疗鼻窦炎的作用机制  

Exploration of the mechanism of Jinshi Biyuan decoction in the treatment of sinusitis based on network pharmacology and molecular docking

作　　者：朱晓朴 杨全 ZHU Xiaopu;YANG Quan(Department of Otolaryngology,Suzhou Hospital of Integrated Traditional Chinese and Western Medicine,Suzhou 215101,Jiangsu,China)

机构地区：[1]苏州市中西医结合医院耳鼻咽喉科,江苏苏州215101

出　　处：《中南医学科学杂志》2024年第5期725-729,共5页Medical Science Journal of Central South China

基　　金：苏州市中西医结合科研基金(SKJYD2021213);苏州市吴中区科技计划项目(医疗卫生领域)。

摘　　要：目的 基于网络药理学结合分子对接探究金氏鼻渊方治疗鼻窦炎的作用机制。方法 通过TCMSP、BATMAN-TCM和Uniprot数据库筛选金氏鼻渊方的有效成分及其作用靶点。随后,利用Genecards、OMIM和TTD数据库获取与鼻窦炎相关的疾病靶点。将药物靶点与疾病靶点的交集输入Cytoscape 3.8.2软件,构建药物-靶点-疾病的可视化网络图,并进行PPI网络分析、基因本体功能分析及KEGG通路分析。最后,对关键靶点进行分子对接研究。结果 金氏鼻渊方与鼻窦炎之间共发现75个共同靶点。PPI网络分析表明,这75个靶点之间存在密切的相互作用,其中排名前10的核心靶点分别为TP53、TNF、AKT1、IL-6、IL-1β、CASP3、CXCL8、CCL2、MAPK1和BCL2。富集分析显示,这些关键靶点与基因表达的正向调控、凋亡过程的负向调控以及炎症反应等生物学过程密切相关。分子对接分析发现,TP53、TNF、AKT1、IL-1β、IL-6、CCL2、MAPK1、BCL2、CASP3和CXCL8与小分子化合物具有较高的结合能,并显示出多样的生物功能。结论 金氏鼻渊方可能通过调节TP53、TNF、AKT1、IL-1β、IL-6、CCL2、MAPK1、BCL2、CASP3和CXCL8等靶点,发挥抗炎、抗凋亡、增强免疫反应及促进血管生成的作用,从而实现对鼻窦炎的治疗效果。Aim To explore the mechanism of Jinshi Biyuan decoction in the treatment of sinusitis based on network pharmacology and molecular docking.Methods The active components and their corresponding targets in Jinshi Biyuan decoction were identified by using the TCMSP,BATMAN-TCM,and Uniprot databases.Disease-related targets associated with sinusitis were retrieved from the Genecards,OMIM,and TTD databases.The overlapping targets between the drug and disease were then imported into Cytoscape 3.8.2 to construct a drug-target-disease visual network.This network was further analyzed by using PPI networks,gene ontology functional enrichment,and KEGG pathway analyses.Finally,molecular docking studies were performed on the key targets.Results 75 common targets were revealed between Jinshi Biyuan decoction and sinusitis.PPI network analysis indicated strong interactions among these 75 targets,with the top 10 core targets identified as TP53,TNF,AKT1,IL-6,IL-1β,CASP3,CXCL8,CCL2,MAPK1,and BCL2.Enrichment analysis demonstrated that these key targets are closely associated with biological processes such as positive regulation of gene expression,negative regulation of apoptosis,and inflammatory responses.Molecular docking analysis further showed that TP53,TNF,AKT1,IL-1β,IL-6,CCL2,MAPK1,BCL2,CASP3,and CXCL8 had high binding affinities with small molecule compounds,exhibiting diverse biological functions.Conclusion Jinshi Biyuan decoction may exert therapeutic effects on sinusitis by modulating key targets such as TP53,TNF,AKT1,IL-1β,IL-6,CCL2,MAPK1,BCL2,CASP3,and CXCL8,thereby contributing to anti-inflammatory,anti-apoptotic,immune-enhancing,and angiogenesis-promoting activities.

关 键 词：金氏鼻渊方 鼻窦炎 网络药理学 分子对接 

分 类 号：R765.41[医药卫生—耳鼻咽喉科]