神经药理学报2024，Vol.14Issue(2)：31-37,7.DOI:10.3969/j.issn.2095-1396.2024.02.006
基于网络药理学和分子对接探究槲皮素治疗阿尔茨海默病的作用机制
Explore the Mechanism of Quercetin in the Treatment of Alzheimer's Disease by Network Pharmacology and Molecular Docking
摘要
Abstract
Objective:To investigate the mechanism of quercetin in the treatment of Alzheimer's disease based on network pharmacology and molecular docking.Methods:Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,PubChem database and Swiss Target Prediction platform were used to predict potential targets of quercetin.Potential targets for Alzheimer's disease were obtained through the Disgenet database.Common targets were obtained by intersection of potential quercetin targets and potential Alzheimer's disease targets through Venn diagram.The common targets were imported into DAVID database for screening at P<0.05,and gene ontology(GO)analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed.The protein-protein interaction(PPI)network was constructed utilizing STRING database.The centiscape 2.2 plug-in of Cytoscape 3.6.0 software was used to analyze the PPI network,and the key target of quercetin in the treatment of Alzheimer's disease was obtained.The top 5 key targets will be selected as the core targets in order of degree from largest to smallest,and the selected core targets will be subjected to molecular docking with SailVina final software.Results:There were 319 potential targets of quercetin in the three databases,673 potential targets of Alzheimer's disease,92 intersection targets,and 23 key targets screened out.The biological processes in GO analysis mainly included positive regulation of gene expression,positive regulation of apoptosis,response to exogenous stimuli,and negative regulation of apoptosis.KEGG pathway analysis mainly concentrated in IL-17,HIF-1,FoxO,TNF,PI3K-Akt,MAPK signaling pathway and so on.The average docking affinity between quercetin and core target molecules was-7.92 kcal·mol-1.Quercetin has good binding activity with the core targets IL-6,AKT,TP53,TNF and IL-1β.Conclusion:The potential targets and signaling pathways of quercetin in the treatment of AD have been found by network pharmacology and molecular docking techniques,which provided theoretical basis for subsequent experimental studies.关键词
槲皮素/阿尔茨海默病/网络药理学/分子对接Key words
quercetin/Alzheimer's disease/network pharmacology/molecular dockings分类
医药卫生引用本文复制引用
王天旭,刘慈,崔永元,张鑫,吴苗苗,沈丽霞..基于网络药理学和分子对接探究槲皮素治疗阿尔茨海默病的作用机制[J].神经药理学报,2024,14(2):31-37,7.基金项目
河北省高等学校科学技术研究项目(No.ZC2023064),2023年河北省大学生创新创业训练计划省级项目(No.S202310092013),河北北方学院校级科研项目(No.2023039) （No.ZC2023064）
