基于网络药理学和分子对接技术分析养阴舒肝胶囊治疗抑郁症作用机制
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R285

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广东省中医药局项目(20251138);国家自然科学基金项目(82304905,82104021)


Analysis of Mechanism of Yangyin Shugan Capsules in Treating Depression Based on Network Pharmacology and Molecular Docking Technology
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    摘要:

    目的:基于网络药理学和分子对接技术分析养阴舒肝胶囊治疗抑郁症的作用机制。方法:通过中 药系统药理学数据库与分析平台,检索养阴舒肝胶囊活性成分及靶点;通过GeneCards、DrugBank、TTD、 OMIM和Pharmgkb数据库收集抑郁症相关基因;用Cytoscape3.10.0构建蛋白质相互作用(PPI) 网络,筛选核 心靶点。进一步经R Studio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。最 后由Schrödinger分子对接验证核心靶点与主要活性成分的亲和力。结果:获得养阴疏肝胶囊活性成分94个, 对应靶点231个,抑郁症相关靶点4 467个,药物疾病交集靶点177个。获得主要活性成分为槲皮素、山柰酚、 木犀草素、柚皮素、异鼠李素、β-谷甾醇、豆甾醇、延胡索乙素。获得核心靶点为肿瘤蛋白p53(TP53)、蛋 白激酶B(AKT1)、热休克蛋白90α型1(HSP90AA1)、雌激素受体1(ESR1)、肿瘤坏死因子(TNF)、白细胞 介素(IL) -6、丝裂原活化蛋白激酶(MAPK) 1、MAPK3。GO分析涉及2 918项条目,KEGG富集分析得到脂 质与动脉粥样硬化、磷脂酰肌醇3激酶(PI3K) -AKT、化学致癌-受体激活等187条通路。分子对接结果显示, 木犀草素、柚皮素与TNF、ESR1、HSP90AB1,槲皮素、异鼠李素与ESR1之间结合能较低,亲和力较好。结 论:养阴舒肝胶囊通过槲皮素、山柰酚、木犀草素、柚皮素、异鼠李素、β-谷甾醇、豆甾醇、延胡索乙素等 成分,作用于TP53、AKT1、HSP90AA1、ESR1、TNF、IL6、MAPK1、MAPK3等靶点,调控脂质与动脉粥样 硬化、PI3K-AKT以及化学致癌-受体激活等通路,发挥抗抑郁作用。

    Abstract:

    Abstract: Objective: To analyze the mechanism of Yangyin Shugan Capsules in treating depression based on network pharmacology and molecular docking technology. Methods:Active ingredients and targets of Yangyin Shugan Capsules were retrieved using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. Depression-related genes were collected from GeneCards, DrugBank, TTD, OMIM, and PharmGKB databases. Protein-protein interaction (PPI) networks were constructed using Cytoscape 3.10.0, and core targets were screened. Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed using R Studio. Finally, the affinity between core targets and main active ingredients was verified by Schrödinger molecular docking. Results : A total of 94 active ingredients and 231 corresponding targets of Yangyin Shugan Capsules were obtained. There were 4 467 depression-related targets, with 177 intersecting targets between the drug and the disease. The main active ingredients included quercetin, kaempferol, luteolin, naringenin, isorhamnetin, beta-sitosterol, stigmasterol, and hyndarin. The core targets included tumor protein p53( TP53),AKT serine/threonine kinase 1( AKT1),heat shock protein 90 alpha family class A member 1 (HSP90AA1), estrogen receptor 1 (ESR1), tumor necrosis factor (TNF), interleukin-6 (IL-6), mitogen-activated protein kinase (MAPK)1, and MAPK3. GO analysis involved 2 918 entries, while KEGG enrichment analysis identified 187 pathways,including lipid and atherosclerosis,phosphatidylinositol 3-kinase( PI3K) -AKT signaling pathway, and chemical carcinogenesis-receptor activation. Molecular docking results showed that luteolin and naringenin exhibited low binding energy and high affinity with TNF, ESR1, and HSP90AB1, while quercetin and isorhamnetin showed low binding energy and good affinity with ESR1. Conclusion: Yangyin Shugan Capsules exert antidepressant effects by acting on targets such as TP53, AKT1, HSP90AA1, ESR1, TNF, IL-6, MAPK1, and MAPK3 through ingredients including quercetin, kaempferol, luteolin, naringenin, isorhamnetin, beta-sitosterol, stigmasterol, and hyndarin, and by regulating signaling pathways such as lipid and atherosclerosis, PI3K-AKT,and chemical carcinogenesis-receptor activation.

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钟玲,袁鑫,吴招娣,王颖彦.基于网络药理学和分子对接技术分析养阴舒肝胶囊治疗抑郁症作用机制[J].新中医,2026,58(7):108-116

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  • 在线发布日期: 2026-04-20
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