基于网络药理学和分子对接探究绿原酸缓解鸡肠道炎症的作用机制  

The Potential and Mechanism of Chlorogenic Acid to Alleviate Intestinal Inflammation in Chickens Based on Network Pharmacology and Molecular Docking

作　　者：姚宏 施寿荣 赵茹茜[1] YAO Hong;SHI ShouRong;ZHAO RuQian(College of Veterinary Medicine,Nanjing Agricultural University/Key Laboratory of Animal Physiology and Biochemistry,Ministry of Agriculture and Rural Affairs,Nanjing 210095;Jiangsu Institute of Poultry Science,Yangzhou 225125,Jiangsu)

机构地区：[1]南京农业大学动物医学院/农业农村部动物生理生化重点实验室,南京210095 [2]江苏省家禽科学研究所,江苏扬州225125

出　　处：《中国农业科学》2025年第3期600-616,共17页Scientia Agricultura Sinica

基　　金：“十四五”国家重点研发计划(2022YFD1300401)。

摘　　要：【目的】利用网络药理学和分子对接方法,预测绿原酸缓解鸡肠道炎症的作用机制,为绿原酸的应用提供参考。【方法】使用中药系统药理学数据库、DisGeNET数据库以及Gene Cards数据库,检索“Caffeoylquinic acid”“Intestinal inflammation”,获得绿原酸、肠道炎症相关靶点,并获取交集靶点集。使用Cytoscape 3.10中CytoNCA程序计算网络节点中心性,筛选关键绿原酸单体。利用STRING数据库构建针对鸡肠道炎症的靶点蛋白互作网络,利用David数据库对交集靶点进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析。此外,对以上靶点进行分子复合物检测分析(MCODE)得到核心基因簇,构建绿原酸-靶点-信号通路网络。使用Autodock vina将筛选的关键绿原酸单体与核心靶点进行分子对接,并将结果可视化。【结果】TCMSP数据库检索得到绿原酸靶点222个,DisGeNET和Gene Cards数据库质控后获得肠道炎症靶点1453个,获得二者的交集靶点78个。鸡肠道炎症靶点PPI网络的节点数为53,边数为162。核心靶点分别为非受体酪氨酸激酶(non-receptor tyrosine kinase,SRC)、胱天蛋白酶3(caspase-3,CASP3)、基质金属蛋白酶9(matrix metalloprotein-9,MMP9)、表皮生长因子受体(epithelial growth factor receptor,EGFR)、雌激素受体1(estrogen receptor 1,ESR1)、基质金属蛋白酶2(matrix metalloprotein-2,MMP2)、丝氨酸/苏氨酸激酶(serine/threonine kinases,BRAF)、激酶插入域蛋白受体(kinase insert domain receptor,KDR)、丝裂原活化蛋白激酶3(mitogen-activated protein kinase 3,MAPK3),分子对接结果显示关键绿原酸单体与上述核心靶点均可稳定结合。GO功能富集分析(P<0.05)共获得87种生物学过程(biological processes,BP)、20种细胞组分(cellular components,CC)和35种分子功能(molecular functions,MF),KEGG共富集到26条信号通路,MCODE分析得到两个主要基因簇。【结论】通过交叉验证和文献支持�【Objective】The study aimed to predict the mechanisms of chlorogenic acid in alleviating intestinal inflammation in chickens by using network pharmacology and molecular docking,so as to provide the reference for the application of chlorogenic acid.【Method】Firstly,"caffeoylquinic acid"and"intestinal inflammation"were retrieved from the TCMSP,DisGeNET database,and Gene Cards database,respectively,to obtain targets related to chlorogenic acid and intestinal inflammation.Venn intersection was used to obtain the target set of chlorogenic acid for alleviating intestinal inflammation.CytoNCA program in Cytoscape 3.10 was used to calculate network node centrality and to screen for key chlorogenic acid monomers.A protein-protein interaction(PPI)network targeting intestinal inflammation in chicken was constructed by using the STRING database,and gene ontology(GO)function and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis on intersecting targets were carried out using the David database.In addition,the molecular complex detection analysis(MCODE)was performed on the above targets to obtain core gene clusters,and a chlorogenic acid target signaling pathway network was constructed.Autodock vina was employed to perform molecular docking between the selected key chlorogenic acid monomers and core targets,and the results were visualized by using the Pymol software.【Result】222 chlorogenic acid targets were retrieved from the TCMSP database,1453 targets for intestinal inflammation were obtained after quality control in the DisGeNET and Gene Caeds databases,and 78 chlorogenic acid targets in alleviating intestinal inflammation were obtained.The target PPI network for intestinal inflammation in chickens had 53 nodes and 162 edges.The core targets were SRC(Non-receptor tyrosine kinase),CASP3(Apoptotic protease 3),MMP9(Matrix metalloprotein-9),EGFR(Epithelial growth factor receptor),ESR1(Estrogen receptor 1),MMP2(Matrix metalloprotein-2),BRAF(Serine/threonine kinase),KDR(Kinase insertion domain prot

关 键 词：绿原酸 鸡 肠道炎症 网络药理学 分子对接 

分 类 号：R73[医药卫生—肿瘤]