数字中医药（英文）2023，Vol.6Issue(1)：55-66,12.DOI:10.1016/j.dcmed.2023.02.005
基于网络药理学探讨瓜拉纳治疗阿尔兹海默症的潜在作用机制
Potential targets and mechanisms of Guarana in the treatment of Alzheimer's disease based on network pharmacology
摘要
Abstract
Objective To dig the main active components and predict potential mechanisms of Guarana in the treatment of Alzheimer's disease(AD)by network pharmacology method and molecu-lar docking.Methods By digging into papers relating to this topic,chemical components in Guarana were obtained and used for drug-likeness analysis.Databases including HERB and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)were used to obtain potential targets that the active components in Guarana might have effects on,and to find out diseases in association with the potential targets.Other databases such as GeneCards,a human gene database,and DisGeNET were used to identify the genes relating to AD,and a Wayne diagram was drawn to get the intersected targets in Guarana and AD.Subsequently,CytoScape software was adopted for the construction of a Guarana-intersected targets-AD map.After that,the intersected targets were uploaded to the Search Tool for the Retrieval of Interaction Gene/Proteins(STRING)database to acquire a protein-protein inter-action(PPI)network diagram.Then,the key target proteins were analyzed by Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG).In terms of molecular docking verification,AutoDock software was used to verify whether the crucial active compounds of Guarana's components could bind to the key targets.Results A total of 140 potential targets for Guarana to treat AD were obtained.The results of PPI network analysis showed that interleukin 6(IL-6),tumor necrosis factor(TNF),insulin(INS),mitogen-activated protein kinase 3(MAPK3),transcription factor(JUN),cell tumor an-tigen p53(TP53),caspase3(CASP3),protein c-Fos(FOS),catalase(CAT),and Catenin beta-1(CTNNB1)might be the key targets of Guarana in the treatment of AD.It was found by GO and KEGG analyses that the mechanism of Guarana in the treatment of AD might be the bind-ings between Guarana compounds and protease outside the cell membranes.The molecular docking results showed that the small molecules of various components in Guarana binding to target proteins such as TNF,IL-6,MAPK3,and FOS needed relatively less energy.Conclusion The treatment of AD with Guarana involves the participation of multiple targets,among which IL-6,TNF,and MAPK3 might be the key ones.These key targets might take ef-fects through the biological process in their bindings to β-amyloid and involving signaling pathways in cancer.Hopefully,our research could offer some scientific foundations as well as references for in-depth studies on the treatment of AD with Guarana.关键词
瓜拉纳(Paullinia cupana)/阿尔茨海默症/网络药理学/β-淀粉样蛋白/分子对接Key words
Guarana(Paullinia cupana)/Alzheimer's disease/Network pharmacology/β-Amyloid/Molecular docking引用本文复制引用
焦志林,高雪梅..基于网络药理学探讨瓜拉纳治疗阿尔兹海默症的潜在作用机制[J].数字中医药（英文）,2023,6(1):55-66,12.基金项目
Regional Project of National Natural Science Foundation of China(21562046),and Doctor Initiation Fund Project of Jiangxi University of Chinese Medicine(2021BSZR002). （21562046）
