基于网络药理学与分子对接探讨半夏-厚朴药对治疗儿童哮喘作用机制
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Exploration on Mechanism of Pinelliae Rhizoma-Magnoliae Officinalis Cortex in the Treatment of Childhood Asthma Based on Network Pharmacology and Molecular Docking
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    摘要:

    目的:基于网络药理学及分子对接技术探讨半夏-厚朴药对治疗儿童哮喘的作用机制。方法:利用 中药系统药理学数据库与分析平台(TCSMP)、本草组鉴数据库(HERB) 筛选收集半夏和厚朴的活性成分及 靶点;从GeneCards、OMIM、DisGeNET数据库获得儿童哮喘相关靶点;使用Venny2.1平台绘制韦恩图,得到 交集靶点后上传至STRING数据库构建蛋白质互作(PPI) 网络;采用DAVID数据库进行基因本体(GO) 功能 与京都基因与基因组百科全书(KEGG) 通路富集分析;利用Cytoscape8.2.0软件构建“中药-活性成分-靶点” 网络;通过AutoDuck Tools 1.5.7软件进行分子对接,并使用PyMOL2.2.0软件绘制分子对接模式图。结果:获 取半夏-厚朴治疗儿童哮喘的交集靶点211个,核心活性成分为黄芩素、卡维丁、新橙皮苷等,核心靶点为肉 瘤病毒蛋白(SRC)、雌激素受体1(ESR1)、血清白蛋白(ALB)、丝氨酸/苏氨酸激酶1(AKT1),GO功能分 析主要与异生物刺激的反应、磷酸化、蛋白质磷酸化、炎症反应等相关;KEGG通路富集在磷脂酰肌醇3-激 酶/蛋白激酶B(PI3K-Akt)、辅助性T细胞17(Th17) 细胞分化及Ras相关蛋白1(Rap1) 信号通路等,分子对 接显示核心靶点与核心活性成分具有良好的结合能力。结论:半夏-厚朴可能通过黄芩素、卡维丁、新橙皮苷 等活性成分及PI3K-Akt信号通路、Th17细胞分化及Rap1信号通路,发挥抑制炎症反应、减弱气道重塑和气道 高反应性等作用。

    Abstract:

    Abstracts: Objective: To explore the mechanism of Pinelliae Rhizoma-Magnoliae Officinalis Cortex in the treatment of childhood asthma based on network pharmacology and molecular docking. Methods:Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCSMP) and A high-throughput experiment-and reference-guided database of traditional Chinese medicine (HERB) databases were used to collect the active ingredients and targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex;the targets related to childhood asthma were obtained from the GeneCards, OMIM and DisGeNET databases; the Venny2.1 was used to draw Venn diagram to obtain the intersecting targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex with childhood asthma to upload to the STRING database to construct protein-protein interaction (PPI) network; Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes( KEGG) pathway enrichment analyses were carried out using the DAVID database; the “Chinese medicine-active ingredient-target” network was constructed using the Cytoscape 8.2.0 software; the molecular docking was carried out by the AutoDock Tools 1.5.7 and molecular docking patterns were plotted using the PyMOL2.2.0 software. Results: A total of 211 intersecting targets of Pinelliae Rhizoma and Magnoliae Officinalis Cortex were obtained in the treatment of childhood asthma, with baicalein, cavidine and neohesperidin as the core active ingredients, and sarcoma gene (SRC) protein, estrogen receptor 1 (ESR1), albumin (ALB), and serine/ threonine kinase 1 (AKT1) as the core targets. GO functional analysis was mainly related to the response to xenobiotic stimulation,phosphorylation,protein phosphorylation and inflammatory responses;the KEGG pathway was enriched in phosphatidylinositol 3-kinase/serine/threonine kinase B( PI3K-Akt),T help cell 17( Th17) differentiation and Rasassociated protein 1 (Rap1) signaling pathway. Molecular docking showed that the core targets had good binding ability to the core active ingredients. Conclusion: Pinelliae Rhizoma and Magnoliae Officinalis Cortex may inhibit the inflammation responses,and attenuate the airway remodeling and airway hyperresponsiveness through active ingredients of baicalein, cavidine and other core active ingredients and PI3K-Akt signaling pathway, Th17 differentiation and Rap1 signaling pathway.

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张晓玲,黄钢花.基于网络药理学与分子对接探讨半夏-厚朴药对治疗儿童哮喘作用机制[J].新中医,2025,57(13):182-189

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  • 在线发布日期: 2025-07-14
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