基于网络药理学及分子对接技术分析小儿祛湿止痒膏治疗湿疹作用机制
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R285

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2023年东莞市社会发展科技项目(高水平医院建设专项)(20231800903201);广东省“十三五”中医重点专科奖励(儿科)(21000003)


Analysis of Mechanism of Xiao'er Qushi Zhiyang Ointment in the Treatment of Eczema Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:运用网络药理学和分子对接技术分析小儿祛湿止痒膏治疗湿疹的作用机制。方法:通过中 药系统药理数据库与分析平台(TCMSP)、BATMAN-TCM数据库及查阅文献进行小儿祛湿止痒膏有效成分的 获取,并通过SwissTargetPrediction网站对有效活性成分靶点进行预测;检索Genecards数据库获得湿疹相关疾 病靶点;采用Venny网站获得小儿祛湿止痒膏与湿疹的交集靶点;运用String数据库和Cytoscape3.7.1软件构建 蛋白质互作(PPI) 网络;将交集靶点导入OmicShare平台,对核心靶点进行基因本体(GO) 功能和京都基因 与基因组百科全书(KEGG) 通路富集分析;采用AutoDockTools将主要成分和核心靶点进行分子对接,再运用 R语言及PyMOL软件绘图。结果:共获得小儿祛湿止痒膏潜在活性成分899个,与湿疹相关疾病靶点共1 135个, 交集靶点277 个。主要活性成分为槲皮素、芹菜素、佛手酚、广藿香酮等。PPI 网络得到肿瘤蛋白 p53(TP53)、信号转导和转录激活因子3(STAT3)、原癌基因酪氨酸蛋白激酶(SRC)、蛋白激酶B(AKT) 1、 JUN等核心靶点。GO功能富集涉及生物过程1 060个,细胞组分109个,分子功能235个;KEGG通路富集分析 筛选得到172条相关通路,主要涉及晚期糖基化终末产物及其受体(AGE-RAGE)、白细胞介素(IL) -17、低 氧诱导因子-1(HIF-1)、肿瘤坏死因子(TNF)、磷脂酰肌醇3激酶(PI3K) -AKT等信号通路。分子对接结果 显示核心靶点和主要活性成分分子对接结合能<-4.5 kcal/mol,表明配体和受体能自发结合。结论:网络药理 学分析结果表明, 小儿祛湿止痒膏中的主要活性成分槲皮素、芹菜素、佛手酚、广藿香酮等作用于 TP53、AKT1、JUN、NF-κB、HIF-1等靶点,调控与细胞的生长、凋亡、衰老、信号转导、免疫等相关的信号 通路治疗湿疹。

    Abstract:

    Abstract:Objective:To analyze the mechanism of Xiao'er Qushi Zhiyang Ointment in the treatment of eczema using network pharmacology and molecular docking technology. Methods: The active components of Xiao'er Qushi Zhiyang Ointment were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform( TCMSP),the Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine( BATMANTCM) database, and literature review. Potential targets of the active components were predicted using the SwissTargetPrediction platform. Eczema-related disease targets were obtained from the GeneCards database. Overlapping targets between the Xiao'er Qushi Zhiyang Ointment and eczema were identified using the Venny website. Then, a protein-protein interaction (PPI) network was constructed using the STRING database and visualized with Cytoscape 3.7.1 software. The overlapping targets were subjected to the OmicShare platform for Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Last, molecular docking between the key components and core targets was performed using AutoDockTools. with results visualized via R language and PyMOL. Results:A total of 899 potential active components of Xiao'er Qushi Zhiyang Ointment and 1 135 eczema-related disease targets were identified, yielding 277 overlapping targets. Key active components included quercetin,apigenin,bergaptol,and patchoulenone. PPI network analysis revealed core targets such as tumor protein p53 (TP53), signal transducer and activator of transcription 3 (STAT3), proto-oncogene tyrosine-protein kinase Src( SRC),AKT serine / threonine kinase 1( AKT1),and JUN. GO enrichment analysis revealed 1 060 biological processes, 109 cellular components, and 235 molecular functions. KEGG pathway enrichment analysis highlighted 172 relevant pathways, primarily involving the AGE-RAGE signaling pathway in diabetic complications,IL-17 signaling pathway,HIF-1 signaling pathway,TNF signaling pathway,and PI3K-AKT signaling pathway. Molecular docking results showed that the binding affinity between core targets and key components was less than -4.5 kcal/mol,indicating spontaneous binding between ligands and receptors. Conclusion:Network pharmacology analysis suggests that the key active components of Xiao'er Qushi Zhiyang Ointment, such as quercetin, apigenin, bergaptol, and patchoulenone, exert therapeutic effects on eczema by acting on targets like TP53, AKT1, JUN, NF-κB, and HIF-1,thereby regulating signaling pathways related to cell growth and apoptosis,senescence,signal transduction,and immunity.

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赵静岚,叶国华,李冬,许柏华,罗桂平,陈洁欣,张婉钰.基于网络药理学及分子对接技术分析小儿祛湿止痒膏治疗湿疹作用机制[J].新中医,2026,58(5):173-180

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  • 在线发布日期: 2026-03-12
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