基于网络药理学与分子对接技术分析郁乐冲剂治疗抑郁症作用机制
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R749.4

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国家自然科学基金资助项目(82305113);广东省自然科学基金项目(2023A1515030265);深圳市三名工程项目(SZZYSM202111011)


Analyzing the Mechanism of Yule Granules in Treating Depression Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:探究郁乐冲剂治疗抑郁症的潜在活性成分、关键靶点及作用机制,为其临床应用提供科学 依据。方法:采用网络药理学方法,通过GeneCards、OMIM、TTD等数据库获取抑郁症相关靶点,结合郁乐冲 剂活性成分靶点,筛选出交集靶点;利用Cytoscape构建“药物-活性成分-疾病-靶点”网络及PPI网络,通过 CytoNCA插件分析核心活性成分与关键靶点;采用STRING数据库进行PPI网络拓扑分析,结合GO功能富集分 析和KEGG通路富集分析揭示潜在作用通路;最后通过分子对接验证活性成分与核心靶点的结合活性。结 果:共筛选出郁乐冲剂治疗抑郁症的851个潜在作用靶点,核心活性成分为柚皮素、香豆酰酪胺、1,4-环氧- 16-羟基二十碳-1,3,12,14,18-五烯、山奈酚等,关键靶点包括GAPDH、AKT1、TP53、TNF等。GO功能 富集分析显示其涉及蛋白质磷酸化、炎症反应等生物过程,KEGG通路富集分析表明其主要通过神经活性配 体-受体相互作用、MAPK、cAMP及神经营养因子等通路发挥作用。分子对接验证显示,核心活性成分与关键 靶点结合能较低(-5.4~-10.3 kcal/mol),结合活性良好。结论:郁乐冲剂可能通过多成分、多靶点、多通路协 同作用发挥抗抑郁效果,其机制与调控神经递质、抑制炎症反应、改善神经保护及细胞代谢相关,体现了中医 药“整体观”与“多靶点协同”的特点。

    Abstract:

    Abstract: Objective: To investigate the potential active components, key targets, and mechanism of Yule Granulesin treating depression,thusproviding a scientific basisforclinicalapplication.Methods:Network pharmacology methods were employed to identify depression-related targets from GeneCards, OMIM, and TTD databases, which were then cross-referenced with Yule Granules'active component targets. A "drug-active component-disease-target" network and protein-protein interaction(PPI)network were constructed using Cytoscape,with core active components and key targets analyzed via CytoNCA. STRING database facilitated PPI network topology analysis,while GO functional enrichment and KEGG pathway analyses elucidated potential pathways. Molecular docking validated binding activities between active components and core targets. Results: A total of 851 potential targets of Yule Granules in treating depression were identified. Core active components included naringenin, coumaroyltyramine, 1,4-epoxy-16- hydroxyeneicos-1,3,12,14,18-pentaene,and kaempferol,with key targets such as GAPDH,AKT1,TP53,and TNF. GO analysis revealed involvement in protein phosphorylation and inflammatory responses,while KEGG analysis indicated actions through neuroactive ligand-receptor interaction, MAPK, cAMP, and neurotrophin signaling pathways. Molecular docking demonstrated relatively low binding energy(-5.4 to -10.3 kcal/mol),with strong binding affinity between core components and targets. Conclusion:Yule Granules likely exerts antidepressant effects through multi-component,multi-target,and multi-pathway synergistic actions,involving neurotransmitter regulation,antiinflammatory responses,neuroprotection,and cellular metabolism modulation,embodying the holistic and synergistic therapeutic principles of traditional Chinese medicine.

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郭海虹,张贵雄,林松俊,蔡浩斌,蔡甜甜.基于网络药理学与分子对接技术分析郁乐冲剂治疗抑郁症作用机制[J].新中医,2025,57(22):179-186

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  • 在线发布日期: 2025-11-26
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