节点文献
基于网络药理学和分子对接技术探索黄芪提高家兔抗氧化应激的作用机制
Mechanism of Action of Milkvetch Root in Enhancing Anti-Oxidative Stress in Rabbits Based on Network Pharmacology and Molecular Docking Technology
【摘要】 本研究基于网络药理学和分子对接技术探索黄芪对家兔抗氧化应激的物质基础及作用机制。通过中药系统药理数据库与分析平台(TCMSP)等数据库收集黄芪有效成分及相关靶点,结合疾病相关数据库挖掘氧化应激潜在靶点,采用靶点数据构建蛋白质-蛋白质相互作用(PPI)网络,并进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析,最后利用Autodock软件将度值前3的核心靶点与相应成分进行分子对接,验证对接活性。结果表明,黄芪提高家兔抗氧化应激的主要活性成分共20个,对应470个潜在靶点,其中山奈酚、9,10-二甲氧基紫檀-3-O-β-D-葡萄糖苷、黄芪紫檀烷是黄芪抑制家兔氧化应激的关键成分。核心靶点共69个,筛选度值前10的核心靶点为白蛋白(ALB)、表皮生长因子受体(EGFR)、胰岛素(INS)、半胱氨酸天冬氨酸蛋白酶3(CASP3)、雌激素受体1(ESR1)、原癌基因(JUN)、原癌酪氨酸蛋白激酶(SRC)、细胞周期素D2(CCND2)、细胞周期蛋白依赖激酶4(CDK4)和细胞周期蛋白依赖激酶2(CDK2)。GO功能和KEGG通路富集分析显示,靶点作用包含生物过程62条、细胞组分15条和分子功能39条,参与癌症通路、磷脂酰肌醇3激酶-蛋白激酶B信号通路、病毒致癌通路、丝裂原活化蛋白激酶信号通路等代谢通路。分子对接结果显示,核心靶点与相应黄芪成分的结合能均小于0 kJ/mol,表明黄芪与核心靶点自发结合。综上所述,本研究筛选了黄芪提高家兔抗氧化应激能力的主要成分及作用靶点,并探究其分子调控机制,为黄芪作为抗氧化功能饲料添加剂的应用提供了参考依据。
【Abstract】 The network pharmacology and molecular docking technology was used to explore the material basis of milkvetch root in anti-oxidative stress of rabbits and its mechanism of action. The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)and other databases were used to collect milkvetch root active ingredients and related targets,and disease-related databases were used for potential targets of oxidative stress. The protein-protein interaction(PPI)network was constructed,and the gene ontology(GO)function and Kyoto encyclopedia of genes and genomes(KEGG)pathway were enrichment analysis.Finally,the top 3 core targets were selected to verify the docking activity of the core targets with the corresponding components by molecular docking using Autodock software. The results showed that there were 20main active components of milkvetch root in enhancing anti-oxidative stress in rabbits and 470 potential targets.Among them,kaempferol,9,10-dimethoxypterostilbene-3-O-β-D-glucoside and astraisoflavan-7-O-β-D-glucoside were the key active components of milkvetch root to inhibit oxidative stress in rabbits. There were 69 core targets,and the targets with the top 10 degree values were albumin(ALB),epidermal growth factor receptor(EGFR),insulin(INS),cysteinyl aspartate-specific proteinase 3(CASP3),estrogen receptor 1(ESR1),proto-oncogene(JUN),proto-oncogene tyrosine-protein kinase(SRC),cyclin D2(CCND2),cyclin-dependent kinase 4(CDK4)and cyclin-dependent kinase 2(CDK2). The GO function and KEGG pathway enrichment analysis showed that the target effects encompassed 62 biological processes,15 cellular components and 39 molecular functions,and were involved in metabolic pathways such as cancer signaling pathway,phosphatidylinositol 3 kinase-protein kinase B signaling pathway,viral carcinogenesis,mitogen-activated protein kinases signaling pathway. The molecular docking results showed that the binding energies of the core targets and the corresponding milkvetch root components were all less than 0 kJ/mol,indicating spontaneous binding of milkvetch root to core targets. In conclusion,the study screens the main components and action targets of milkvetch root to improve the anti-oxidative stress ability of rabbits,and explores its molecular regulatory mechanism,which provides a reference basis for the application of milkvetch root as an antioxidant functional feed additive.[Chinese Journal of Animal Nutrition,2024,36(5):3247-3261]
【Key words】 oxidative stress; milkvetch root; rabbits; network pharmacology; molecular docking;
- 【文献出处】 动物营养学报 ,Chinese Journal of Animal Nutrition , 编辑部邮箱 ,2024年05期
- 【分类号】S853.74
- 【网络出版时间】2024-05-09 12:00:00
- 【下载频次】1063