基于网络药理学和分子对接探讨葛根素抗炎的关键靶点  

Exploring the Anti-inflammatory Mechanism of Puerarin Based on Network Pharmacology and Molecular Docking

作　　者：洪梦杰 景奕文 于白音 张朝玉 石海英 常圣鑫[2,3] HONG Mengjie;JING Yiwen;YU Baiyin;ZHANG Chaoyu;SHI Haiying;CHANG Shengxin(Medical College,Henan Vocational University of Science and Technology,Zhoukou 466000,Henan,China;Guangdong Provincial key Laboratory of Utilization and Conservation of Food&Medicinal Resources in Northern Region,Shaoguan 512005,Guangdong,China;School of Biology&Agriculture,Shaoguan University,Shaoguan 512005,Guangdong,China;Nanxiong Agriculture and Rural Bureau,Nanxiong 512400,Guangdong,China)

机构地区：[1]河南科技职业大学医学院,河南周口466000 [2]广东省粤北食药资源利用与保护重点实验室,广东韶关512005 [3]韶关学院农业与生物学院,广东韶关512005 [4]南雄市农业农村局,广东南雄512400

出　　处：《韶关学院学报》2025年第2期41-46,共6页Journal of Shaoguan University

基　　金：河南科技职业大学校级科研项目(HZDKYL2024-016);韶关市南雄省级南药产业园项目(粤农农计[2022]6号);韶关市科技计划项目(210805114531189)。

摘　　要：基于网络药理学和分子对接验证方法探讨葛根素抗炎的作用机制.通过Swiss target prediction数据库收集葛根素靶点102个,通过GeneCards、OMIM和NCBI数据库收集炎症相关靶点15 602个.利用STRING 12.0数据平台获得葛根素和炎症交集靶点的PPI数据,将结果导入Cytoscape3.9.1软件,拓扑分析得到核心靶点17个,对核心靶点进行GO和KEGG通路富集分析发现,核心靶点涉及177个基因功能条目和93条通路(P<0.05).建立“葛根素-核心靶点-通路”网络图并进行拓扑分析,共筛选出AKT1、TP53、BCL2、EGFR、PRKCA、MMP9、PRKACA和TNF共8个关键靶点.分子对接验证结果显示,葛根素与关键靶点结合良好,构象稳定.研究发现葛根素抗炎具有多靶点、多通路的作用特点;葛根素可能通过调节AKT1、TP53、BCL2和EGFR等靶点来实现抗炎作用,为后续葛根素抗炎相关机制的研究提供思路和依据.The anti-inflammatory mechanism of puerarin was investigated using network pharmacology and molecular docking approaches.A total of 102 puerarin targets were collected through the Swiss Target Prediction database,and 15602 inflammation-related targets were collected through the GeneCards,OMIM,and NCBI databases.Protein-protein interaction(PPI)data for the intersection targets of puerarin and inflammation were obtained from the STRING 12.0 platform and analyzed using Cytoscape 3.9.1 software.Topological analysis identified 17 core targets,which were further subjected to Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses.These analyses revealed 177 significant gene functional entries and 93 pathways(P<0.05).A“puerarin-core target-pathway”network was constructed,and topological analysis identified eight key targets of AKT1,TP53,BCL2,EGFR,PRKCA,MMP9,PRKACA,and TNF.Molecular docking results demonstrated strong binding affinity and stable conformations between puerarin and these key targets.The findings suggest that puerarin exerts its anti-inflammatory effects through a multi-target and multi-pathway mechanism,potentially involving the regulation of AKT1,TP53,BCL2,and EGFR.This study provides valuable insights and a theoretical foundation for further research into the anti-inflammatory mechanisms of puerarin.

关 键 词：葛根素 炎症 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]