网络药理学与分子对接揭示蒙药优宁八味散抗非酒精性脂肪性肝病的潜在机制_第三期_2026_医学理论研究

摘要：目的：用网络药理学分析探讨蒙药优宁八味散（YNBWS）治疗非酒精性脂肪性肝病（non-alcoholic fatty liver disease，NAFLD）的活性成分和作用机制并分子对接验证。方法：通过TCMSP、BATMAN-TCM数据库筛选出YNBWS中具有成药可能性较大以及口服吸收较佳的活性成分。从TCMSP和Swiss Target Prediction 数据库中收集和预测候选化合物的作用靶点。利用Genecards、OMIM两个数据库获取NAFLD的疾病靶点，并与潜在活性成分的作用靶点进行交集分析，获得YNBWS治疗NAFLD的靶点。通过Cytoscape 3.10.3软件构建药物－化合物－治疗靶点网络以及利用Uniprot、String数据库构建蛋白互作网络（PPI），阐述各分子之间的关系及关键功能分子。采用DAVID数据库对治疗靶点进行基因本体（gene ontology，GO）富集分析以及基因组百科全书（Kyoto Encyclopedia of Genes and Genomes，KEGG）通路分析，系统探讨YNBWS治疗NAFLD相关机制，利用CB-Dock2平台进行分子对接验证核心化合物与关键靶点的作用亲和力。结果：本研究通过药物－化合物－治疗靶点网络分析发现，YNBWS中包含的36个成分可作用于NAFLD的79个靶点，成分中quercetin、asiatic acid、luteolin、kaempferol、beta-sitosterol可能是YNBWS发挥抗NAFLD作用的核心化合物，而靶点中PPARG、AKT1、TNF、IL6、PPARA等10个作用较为重要。GO分析共筛选出条目292条，YNBWS治疗NAFLD富集的生物功能主要条目235条，细胞成分相关的有17条，分子功能相关的有40条；KEGG通路富集分析揭示了120条信号通路的显著富集，其中Lipid and atherosclerosis、PPAR signaling pathway、AGE-RAGE signaling pathway in diabetic complications、NAFLD等20条潜在信号通路可能是YNBWS预防及治疗NAFLD的主要通路。而分子对接分析表明，PPARG、AKT1、TNF等10个关键靶点与治疗NAFLD的核心化合物的亲和力较强。结论：本研究系统预测了YNBWS治疗NAFLD的多靶点作用机制，并为下一步实验验证关键化合物、靶点及通路提供了方向。

关键词：蒙药优宁八味散；非酒精性脂肪性肝病；网络药理学；关键功能分子；机制研究

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