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利用网络药理学和分子对接技术,初步预测补骨胶囊在治疗上肢骨折(ULF)中的潜在分子机制。方法:在TCMSP数据库中依次检索补骨胶囊组方中的药物得到活性成分,并通过UniProt数据库得到标准化的基因靶点。通过GeneCard数据库筛选与ULF疾病相关的靶点,并绘制韦恩图,以确定共同靶点。然后利用STRING数据库构建PPI网络。采用R软件执行GO富集分析和KEGG通路富集分析。随后构建活性成分-靶点-信号通路网络,并通过网络拓扑分析识别关键靶点和成分。最后利用PyMOL 2.5.0和AutoDock软件生成关键活性成分与靶点的分子对接图谱。结果:补骨胶囊共含活性成分98个及对应基因靶点245个,ULF疾病靶点1513个,韦恩图显示共同靶点80个;PPI拓扑分析显示IL-6、TP53、AKT1、EGFR、IL-1β可能是蛋白互作核心靶点。GO分析显示1818个生物过程(P<0.01),KEGG富集133条通路(P<0.01)。分子对接显示,山奈酚可与JUN、TNF、CAPS3、AKT1良好结合,具有良好的亲和力。结论:补骨胶囊治疗ULF的潜在分子机制可能涉及抗炎反应、抗氧化应激、促进上皮细胞增殖以及对PI3K-Akt信号通路、MAPK信号通路等多通路多途径的调控。
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基本信息:
DOI:10.13913/j.cnki.41-1110/r.2025.06.022
中图分类号:R285;R274.1
引用信息:
[1]漆国栋,罗延智,张家金,等.基于网络药理学和分子对接探讨补骨胶囊治疗上肢骨折的分子机制[J].国医论坛,2025,40(06):45-50.DOI:10.13913/j.cnki.41-1110/r.2025.06.022.
基金信息:
重庆市卫生健康委中医药科研项目(2024WSJK202)