摘要
目的:运用网络药理学及分子对接技术探讨浙江省名中医林上助教授所创健脾和胃汤治疗慢性萎缩性胃炎(CAG)的潜在作用机制。方法:利用TCMSP数据库和Swiss Target Prediction数据库筛选出健脾和胃汤(甘草、白花蛇舌草、茯苓、佛手、丹参、半夏、白术、陈皮、香附、党参)的有效化学成分及其对应的药物靶点,从Genecards数据库和DisGeNET数据库中收集CAG关联靶点。通过绘制韦恩图,确定药物与疾病之间的交集靶点,用Cytoscape 3.10.1软件进行可视化,筛选出基于度数(Degree)值的核心成分。在DAVID数据库中,构建蛋白质相互作用(PPI)网络,筛选出基于中心性(DC)的核心靶点。在DAVID数据库进行基因本体(GO)和京都基因与基因组百科全书(KEGG)通路富集分析。再用AutoDock Tools 1.5.6和PyMoL 2.4.0软件进行分子对接。结果:共获取229个有效活性成分靶点,1 097个药物靶点,1 017个CAG疾病靶点,以及203个交集靶点。其中异鼠李素、豆甾醇、槲皮素、山奈酚、木犀草素被确定为核心成分,主要通过丝氨酸/苏氨酸激酶1(AKT1)、非受体酪氨酸激酶(SRC)、信号转导及转录激活因子3(STAT3)、肿瘤坏死因子(TNF)等关键靶点发挥治疗CAG作用。KEGG富集分析揭示了181条信号通路,主要与磷脂酰肌醇-3-激酶/丝苏氨酸蛋白激酶(PI3K-AKT)和丝裂原活化蛋白激酶(MAPK)信号通路相关。分子对接显示活性成分豆甾醇与关键靶点SRC具有较好对接活性。结论:健脾和胃汤可能通过异鼠李素、豆甾醇、槲皮素等成分,AKT1、SRC、STAT3等靶点,PI3K-AKT、MAPK等通路参与CAG的治疗过程。
Objective:To investigate the potential mechanism of action of Jianpi Hewei Decoction,formulated by Professor LIN Shangzhu,a renowned Chinese medicine practitioner in Zhejiang province,in the treatment of chronic atrophic gastritis(CAG)using network pharmacology and molecular docking technology.Methods:The effective chemical components and their corresponding drug targets of Jianpi Hewei Decoction(be composed of Glycyrrhizae Radix et Rhizoma,Hedyotis Diffusae Herba,Poria,Citri Sarcodactylis Fructus,Salviae Miltiorrhizae Radix et Rhizoma,Pinelliae Rhizoma,Atractylodis Macrocephalae Rhizoma,Citri Reticulatae Pericarpium,Cyperi Rhizoma,and Codonopsis Radix)were identified using the TCMSP database and the Swiss Target Prediction database.CAG-associated targets were collected from the GeneCards and DisGeNET databases.Venn diagrams were used to determine the intersection targets between the drug and the disease.Cytoscape 3.10.1 software was used for visualization and to screen core components based on Degree values.Protein-protein interaction(PPI)networks were constructed in the DAVID database to identify core targets based on betweenness centrality(BC).Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were performed in the DAVID database.Molecular docking was carried out using AutoDock Tools 1.5.6 and PyMoL 2.4.0 software.Results:A total of 229 active component targets,1097 drug targets,1017 CAG disease targets,and 203 intersection targets were obtained.Isorhamnetin,stigmasterol,quercetin,kaempferol,and luteolin were identified as core key components,which mainly exert therapeutic effects on CAG through key targets such as serine/threonine kinase 1(AKT1),non-receptor tyrosine kinase(SRC),signal transducer and activator of transcription 3(STAT3),and tumor necrosis factor(TNF).KEGG enrichment analysis revealed 181 signaling pathways,mainly related to the phosphatidylinositol-3-kinase/serine-threonine kinase(PI3K-AKT)and mitogen-activated protein kinase(MAPK)signaling pathways.Molecular docking showed that stigmasterol,one of the active components,had good docking activity with the key target SRC.Conclusion:Jianpi Hewei Decoction may participate in the treatment of CAG through components such as isorhamnetin,stigmasterol,and quercetin,targets such as AKT1,SRC,and STAT3,and pathways such as PI3K-AKT and MAPK.
作者
叶海潇
施雨莎
YE Haixiao;SHI Yusha(Wenzhou TCM Hospital of Zhejiang Chinese Medical University,Wenzhou Zhejiang 325000,China)
出处
《新中医》
2025年第11期213-219,共7页
New Chinese Medicine
基金
浙江中医药大学附属医院科研专项项目(2022FSYYZY28)
浙江省中医药科技计划项目(2024ZF141)。
关键词
慢性萎缩性胃炎
健脾和胃汤
网络药理学
分子对接技术
作用机制
Chronic atrophic gastritis
Jianpi Hewei Decoction
Network pharmacology
Molecular docking technology
Mechanism of action
