中医临床研究2025，Vol.17Issue(23)：1-11,11.DOI:10.3969/j.issn.1674-7860.2025.23.001
基于生物信息学与计算机模拟技术的复方大蓟饮子治疗上消化道出血机制研究
A mechanism study on the Daji Yinzi decoction in the treatment of upper gastrointestinal bleeding based on bioinformatics and computer simulation
摘要
Abstract
Objective:To explore the mechanism of the Daji Yinzi decoction(复方大蓟饮子)in the treatment of upper gastrointestinal bleeding(UGIB)based on bioinformatics and computer simulation.Methods:The chemical components and targets of the Daji Yinzi decoction were searched through TCMSP and TCMIP.For components with fewer targets,target prediction was performed using the Swiss Target Prediction platform.The targets of UGIB were collected from the GeneCards,DisGeNET,TTD,and OMIM databases.After obtaining the intersection targets via the Venn diagram,a protein-protein interaction(PPI)network was constructed in the STRING database.Functional and pathway enrichment analyses of the core targets were conducted through the DAVID database.Semi-flexible molecular docking verification was carried out using AutoDock Vina,and in-depth verification of the results with better binding was performed through molecular dynamics simulation.Results:After screening,27 active components of the Daji Yinzi decoction were obtained,corresponding to 231 targets,and 5 597 targets of UGIB were identified.The Venn diagram revealed 183 intersecting targets of the two.Through PPI analysis,it was determined that core components such as quercetin,acacetin,and stigmasterol had significant associations with key targets including AKT1,TNF,and IL-6.Pathway enrichment mainly involved cancer-related pathways,lipid and atherosclerosis,PI3K-Akt signaling pathway,and AGE-RAGE signaling pathway in diabetic complications.The results of molecular docking and molecular dynamics simulation confirmed the stable binding between the core components of the drug and the key targets.Conclusion:The Daji Yinzi decoction exerts its therapeutic effects on UGIB by activating the AGE-RAGE pathway,inhibiting signaling pathways such as PI3K-Akt and TNF,thereby activating the expression of coagulation factors,promoting vasoconstriction and platelet aggregation,and accelerating the repair of damaged cells.These findings can provide novel theoretical basis for the clinical treatment of UGIB.关键词
大蓟饮子/上消化道出血/生物信息学/分子对接/分子动力学模拟Key words
The Daji Yinzi decoction/Upper gastrointestinal bleeding/Network pharmacology/Molecular docking/Molecular dynamics simulation分类
医药卫生引用本文复制引用
余晨阳,唐渤唯,郭育禧,兰明,王强..基于生物信息学与计算机模拟技术的复方大蓟饮子治疗上消化道出血机制研究[J].中医临床研究,2025,17(23):1-11,11.基金项目
国家中医药管理局民族药学三级实验室项目(PTZ24024). （PTZ24024）
