基于网络药理学与分子对接探究毓麟珠治疗不孕症的作用机制  

Exploration on the action mechanism of Yulin Zhu in the treatment of infertility based on network pharmacology and molecular docking

作　　者：林晓 朱进英 柯俊羽 LIN Xiao;ZHU Jinying;KE Junyu

机构地区：[1]广州中医药大学附属高州市中医院,广东高州525200

出　　处：《中医临床研究》2024年第33期92-97,共6页Clinical Journal Of Chinese Medicine

基　　金：茂名市科技计划项目基金(2023006)。

摘　　要：目的:基于网络药理学与分子对接技术探索毓麟珠治疗不孕症的作用机制。方法:运用中药系统药理学数据库与分析平台(TCMSP)及Uniprot数据库获取毓麟珠的药效成分及靶标,通过Gene Card数据库获取不孕症的疾病基因。利用网络软件Venny 2.1.0获得药物和疾病的交叉靶点,运用STRING构建蛋白质-蛋白质相互作用网络。采用Metascape数据库进行基因本体论(GO)富集及京都基因与基因组百科全书(KEGG)通路富集分析。借助Cytoscape绘图软件构建网络图,并进行网络拓扑学分析以确定关键基因,在此基础上再选取关键基因与关键成分进行分子对接。结果:通过对毓麟珠199个有效组分、261个靶点进行GO和KEGG富集分析共获得173个候选基因,其中有5 336个候选项为药物应答,有263个候选项为细胞应激应答,有887个候选项为脂多糖应答等。通过KEGG通路富集分析共获得了269个候选基因,其中脂质和动脉粥样硬化晚期糖基化终末产物-晚期糖基化终末产物受体(Advanced Glycation End-Products-Receptor Advanced Glycation End Products,AGE-RAGE)、白细胞介素(Interleukin,IL)-17等信号通路均涉及其中。进一步利用计算机模拟技术对关键有效成分进行预测与验证,发现山柰酚和槲皮素等关键有效成分与IL-6、C-X-C基序趋化因子配体8(C-X-C Motif Chemokine Ligand 8,CXCL8)、C-C基序趋化因子2(C-C Motif Chemokine 2,CCL2)具有良好的结合能力。结论:毓麟珠中的槲皮素、β-谷甾醇、山柰酚等有效组分可以调节IL-6、CXCL8等相关细胞因子的表达,这些有效成分可能是通过调控IL-17信号通路、AGE-RAGE等相关信号通路调控激素水平、减轻炎症反应,从而达到防治不孕症的作用。Objective:To explore the action mechanism of Yulin Zhu(毓麟珠)in the treatment of infertility based on network pharmacology and molecular docking technology.Methods:The pharmacodynamic components and targets of Yulin Zhu were obtained by TCMSP and Uniprot databases,and the disease genes of infertility were obtained by GeneCard database.The cross-targets of the drug and the disease were obtained by Venny 2.1.0;and the protein-protein interaction network was constructed by STRING.Metascape database analysis platform was used for GO enrichment and KEGG pathway enrichment analyses;Cytoscape mapping software was used to construct network diagram,and network topology analysis was performed to identify the key genes,based on which the key genes and key components were selected for molecular docking.Results:Through GO and KEGG enrichment analyses 199 effective components and 261 targets of Yulin Zhu,and 173 candidate genes were obtained,among which 5336 candidate genes were drug response,263 candidate genes were cellular stress response,and 887 candidate genes were lipopolysaccharide response.A total of 269 candidate genes were obtained by KEGG pathway enrichment analysis,in which signaling pathways such as lipid and atherosclerosis,AGE-RAGE,and IL-17 were involved.The key active ingredients were further predicted and validated using computer simulation,and it was found that the key active ingredients,such as kaempferol and quercetin,had a good binding ability with IL-6,CXCL8,and CCL2.Conclusion:The effective components such as quercetin,β-sterol and kaempferol in Yulin Zhu can regulate the expression of IL-6,CXCL8 and other related cytokines.These effective components may regulate hormone levels and reduce inflammatory response by regulating the IL-17 signaling pathway,AGE-RAGE and other related signaling pathways,so as to achieve the purpose of the prevention and treatment of infertility.

关 键 词：毓麟珠 不孕症 网络药理学 分子对接 

分 类 号：R271.4[医药卫生—中医妇科学]