基于网络药理学和分子对接探讨尿石清颗粒冲剂治疗泌尿系结石作用机制
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R285

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国家自然科学基金项目(81774225);广东省自然科学基金项目(2020A1515010775);李惠林全国名老中医药专家学术经验继承工作项目[粤中医办函(2022)52号]


Exploration on Mechanism of Action of Niaoshiqing Granules in the Treatment of Urinary Stones Based on Network Pharmacology and Molecular Docking
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    摘要:

    目的:基于网络药理学和分子对接技术探讨尿石清颗粒冲剂治疗泌尿系结石的作用机制。方法: 筛选尿石清颗粒冲剂的主要活性成分及其对应靶点蛋白和泌尿系结石相关基因,并选取交集基因;通过 STRING数据库构建蛋白质互作(PPI) 网络;利用R语言对交叉靶点进行基因本体(GO) 功能、京都基因与 基因组百科全书(KEGG) 通路富集分析。构建中药-活性成分-靶点-疾病相互作用网络;采用AutodockTools 和PyMOL 进行分子对接并进行可视化处理。结果:网络药理学分析得到复方有效成分238 种,潜在靶点 410个。GO富集分析得到2 626个GO条目;KEGG富集分析得到164条信号通路。分子对接显示尿石清颗粒冲 剂治疗泌尿系结石的主要活性成分为汉黄芩素、木犀草素、山奈酚、异鼠李素、槲皮素,与泌尿系结石的核心 靶点蛋白激酶B (AKT1)、信号转导与转录激活因子3 (STAT3)、肿瘤蛋白p53 (TP53)、转录因子 AP-1 亚基c-Jun(JUN)、B细胞淋巴瘤-2蛋白(BCL2)、雌激素受体α(ESR1) 有较好的结合能。结论:尿 石清颗粒冲剂治疗泌尿系结石具有多通路、多靶点的特点,可通过调控酪氨酸蛋白激酶JAK2/信号转导与转录 激活因子3(JAK2/STAT3)、核因子κB(NF-κB)、磷脂酰肌醇3激酶-蛋白激酶B(PI3K-AKT) 等信号通路治 疗泌尿系结石。

    Abstract:

    Abstract: Objective: Based on network pharmacology and molecular docking technology, the effect and mechanism of action of Niaoshiqing Granules in the treatment of urinary stones were discussed. Methods: The main active ingredients of Niaoshiqing Granules and their corresponding target proteins, as well as urinary stones-related genes,were screened,and intersection genes were selected. A protein-protein interaction (PPI) network analysis was constructed using STRING database. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses of cross-targets were performed using R language. A Chinese medicine-active ingredient-targetdisease interaction network was constructed. AutoDockTools and PyMOL were used for molecular docking and visualization. Results: Network pharmacology analysis revealed 238 active ingredients and 410 potential targets. GO enrichment analysis yielded 2 626 GO entries. KEGG enrichment analysis yielded 164 signaling pathways. Molecular docking showed that the main active ingredients of Niaoshiqing Granules in the treatment of urinary stones were baicalein,luteolin,kaempferol,isorhamnetin and quercetin,which had good binding affinity with core urinary stones targets, including protein kinase B (AKT1), signal transducer and activator of transcription 3 (STAT3), tumor protein p53 (TP53), transcription factor AP-1 subunit c-Jun (JUN), B-cell lymphoma-2 protein (BCL2) and estrogen receptor α (ESR1). Conclusion:The treatment of urinary stones with Niaoshiqing Granules exhibits multipathway and multi-target characterisitics, potentially exerting therapeutic effects by down-regulating the tyrosine protein kinase JAK2/STAT3 (JAK2/STAT3), nuclear factor κB pathway (NF- κB), and phosphatidylinositol 3-kinase-protein kinase B pathway( PI3K-AKT).

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王凯茵,朱瑾瑾,黄纯,李惠林,张志玲.基于网络药理学和分子对接探讨尿石清颗粒冲剂治疗泌尿系结石作用机制[J].新中医,2025,57(15):220-227

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  • 在线发布日期: 2025-08-11
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