摘要
目的通过应用网络药理学的技术研究调中汤对儿童功能性消化不良(functional dyspepsia,FD)的疗效及其作用机制。方法从TCMSP数据库及Swiss Target Prediction数据库中提取调中汤内的药品活性化合物及其对应的目标,并借助OMIM和Gene Cards数据库收集了关于儿童FD的相关病因靶标信息。在此基础上通过对已有文献和实验结果的总结归纳得出调中汤能有效改善患儿症状的可能机制。采用CytoScape软件构建“药物-成分-靶点”的可视化网络交集,从而预测调中汤治疗FD的潜在靶点。将数据传入STRING数据库,以便对蛋白质互作网络进行更深入的分析。利用DAVID数据库对预测的目标进行基因本体(GO)功能富集和京都基因与基因组百科全书(KEGG)路径富集分析。最后,使用PyMOL和AutoDockTools验证关键成分与目标之间的分子对接效果。最终筛选出具有较高生物学价值的候选化合物,并确定它们可能的作用机制。结果共得出200个潜在活性成分,得到825个FD疾病靶点,PPI网络筛选出蛋白激酶B(AKT1)、表皮生长因子受体(EGFR)、血管内皮生长因子A(VEGFA)等核心靶点。GO和KEGG富集分析结果表示调中汤治疗FD主要涉及糖基化终产物受体A(GE-RAGE)通路、癌症通路、丝裂原活化蛋白激酶(MAPK)通路、磷脂酰肌醇3-激酶-蛋白激酶B(PI3K-AKT)通路等,可能通过对蛋白结合、酶结合、细胞增殖分化的调节发挥作用。分子对接验证苜蓿素、山柰酚、槲皮素、柚皮素与核心靶点AKT1、VEGFA、EGFR、白细胞介素-6(IL-6)有较为稳定的结合。结论调中汤中苜蓿素、柚皮素、山柰酚、黄芩素等活性成分可通过抑制炎症、抗氧化、促进胃肠蠕动等作用发挥对FD的治疗作用,为进一步研究其治疗儿童FD的机制提供了新思路及方向。
Objective To investigate the therapeutic effects and mechanism of Tiaozhong Tang(调中汤)on functional dyspepsia(FD)in children using network pharmacology.Methods Active compounds of Tiaozhong Tang and their corresponding targets were retrieved from the TCMSP and Swiss Target Prediction databases.Disease-related targets of pediatric FD were collected from OMIM and Gene Cards databases.A"herbcompound-target"interaction network was constructed using Cytoscape to predict potential therapeutic targets.The STRING database was employed for protein-protein interaction(PPI)network analysis,while DAVID was used for Gene Ontology(CO)functional enrichment and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis.Molecular docking was performed using PyMOL and AutoDockTools to validate the binding affinity between key compounds and core targets.Results A total of 200 potential active compounds and 825 FD-related targets were identified.PPI network analysis revealed core targets such as AKT1,EGFR,and VEGFA.GO and KEGG analyses indicated that Tiaozhong Tang exerts therapeutic effects mainly through the AGE-RAGE,MAPK,PI3K-AKT,and cancer-related pathways,involving protein binding,enzyme activity regulation,and cellular proliferation.Molecular docking confirmed stable binding between core targets(AKT1,VEGFA,ECFR,IL-6)and active compounds(tricin,kaempferol,quercetin,naringenin).Conclusion The active components of Tiaozhong Tang,including tricin,naringenin,kaempferol,and baicalein,may alleviate FD by suppressing inflammation,exerting antioxidant effects,and promoting gastrointestinal motility.This study provides new insights into the mechanism of Tiaozhong Tang in treating pediatric FD.
作者
连俊兰
邵征洋
姚想
陈玥
李瑞琦
宋灿洋
李聪聪
LIAN Junlan;SHAO Zhengyang;YAO Xiang;CHEN Yue;LI Ruiqi;SONG Canyang;LI Congcong(Department of Traditional Chinese Medicine,Zhejiang Integrated Traditional and Western Medicine Hospital,Hangzhou,Zhejiang 310003,China;Department of Pediatrics,Zhejiang Integrated Traditional Chinese and Western Medicine Hospital,Hangzhou,Zhejiang 310003,China;The Second Clinical Medical College,Zhejiang Chinese Medical University,Hangzhou,Zhejiang 310053,China)
出处
《中医儿科杂志》
2025年第4期37-46,共10页
Journal of Pediatrics of Traditional Chinese Medicine
基金
浙江省中医药科技计划项目(2022ZB257)。
关键词
功能性消化不良
儿童
调中汤
生物信息学
网络药理学
分子对接
functional dyspepsia
children
Tiaozhong Tang(调中汤)
bioinformatics
network pharmacology
molecular docking technology
