多机制多靶点综合研究健胃愈疡颗粒对消化性溃疡的治疗作用机制 |
| 简怀玉 柳柳 魏成龙 王子曦 肖满 |
| 1.中南大学湘雅药学院，湖南长沙，400013
2.湖南女子学院，湖南长沙，410000
3.湖南方盛制药股份有限公司，湖南长沙，410221 |
摘要：目的：通过网络药理学和分子对接技术，系统研究健胃愈疡颗粒治疗消化性溃疡的作用机制，解析其潜在的活性成分、关键靶点及相关信号通路。方法：在TCMSP数据库中获取健胃愈疡颗粒的化学成分，并结合ADMETlab3.0和SwissADME进行药代动力学筛选。利用SwissTargetPrediction预测靶点，并在GeneCards、DisGeNET及OMIM数据库中筛选消化性溃疡相关靶点，取交集获得核心靶点。使用STRING数据库构建PPI网络，并进行GO富集及KEGG通路分析。此外，采用AutoDockVina进行分子对接，以验证关键成分与核心靶点的结合能力。结果：研究共筛选出197种潜在活性成分和1025个预测靶点，其中209个靶点与消化性溃疡相关。PPI网络分析发现PTGS1、CYP1A2、BDKRB2、CYP2C19和CYP2C9为核心靶点。GO和KEGG分析揭示健胃愈疡颗粒可能通过炎症反应调节、细胞增殖调控及胃泌素信号通路等机制发挥作用。分子对接结果表明，多个关键成分与核心靶点具有良好的结合能力，尤其是6-（3-oxoindolin-2-ylidene）indolo[2，1-b]quinazolin-12-one表现出较强的结合活性。结论：健胃愈疡颗粒可能通过多成分－多靶点－多通路的方式治疗消化性溃疡，为其临床应用及新药开发提供科学依据。
关健词：健胃愈疡颗粒；消化性溃疡；网络药理学；分子对接；蛋白互作网络；信号通路
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A Comprehensive Multi-Mechanism and Multi-Target Study on the Therapeutic Mechanisms of Jianwei Yuyang Granules in Peptic Ulcer Treatment |
Huaiyu Jian Liu Liu Chenglong Wei Zixi Wang Man Xiao
1.Xiangya School of Pharmaceutical Sciences，Central South University，Changsha，Hunan 400013，China
2.Hunan Women's University,Changsha,Hunan 410000,China
3.Hunan Fangsheng Pharmaceutical Co.,Ltd. Changsha,Hunan 410221，China
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Abstract：Objective: To systematically investigate the therapeutic mechanisms of Jianwei Yuyang Granules in treating peptic ulcers through network pharmacology and molecular docking techniques,and to elucidate its potential active components,key targets,and related signaling pathways.Methods: The chemical components of Jianwei Yuyang Granules were retrieved from the TCMSP database,followed by pharmacokinetic screening using ADMETlab 3.0 and SwissADME. Targets were predicted via SwissTargetPrediction,and peptic ulcer-related targets were screened from GeneCards,DisGeNET, and OMIM databases. Core targets were identified by intersecting these datasets. A protein-protein interaction（PPI） network was constructed using the STRING database,and GO enrichment and KEGG pathway analyses were performed. Molecular docking with AutoDock Vina was conducted to validate the binding affinity between key components and core targets.Results: A total of 197 potential active components and 1，025 predicted targets were identified,with 209 targets overlapping with peptic ulcer-related genes. PPI network analysis revealed PTGS1,CYP1A2,BDKRB2,CYP2C19,and CYP2C9 as core targets. GO and KEGG analyses suggested that Jianwei Yuyang Granules may exert therapeutic effects by modulating inflammatory responses,regulating cell proliferation,and influencing the gastrin signaling pathway. Molecular docking demonstrated strong binding affinities between multiple key components and core targets,particularly 6-（3-oxoindolin-2-ylidene）indolo[2，1-b]quinazolin-12-one,which exhibited robust binding activity.Conclusion: Jianwei Yuyang Granules likely treats peptic ulcers through a multi-component,multi-target,and multi-pathway mechanism, providing a scientific foundation for its clinical application and novel drug development.
Keywords : Jianwei Yuyang Granules；Peptic Ulcer；Network Pharmacology；Molecular Docking；Protein-Protein Interaction Network；Signaling Pathways
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