基于网络药理-分子对接技术预测毓麟珠治疗卵巢早衰的作用机制  

Prediction of the mechanism of Yulinzhu in the treatment of premature ovarian failure based on network pharmacology and molecular docking technology

作　　者：梁晓梅 杨林华 钟伟兰 LIANG Xiao-mei;YANG Lin-hua;ZHONG Wei-lan(Obstetrics and Gynecology Department of Zhongshan Traditional Chinese Medicine Hospital Affiliated to Guangzhou University of Traditional Chinese Medicine,Zhongshan 528400,China)

机构地区：[1]广州中医药大学附属中山中医院妇产科,广东中山528400

出　　处：《中国处方药》2023年第12期44-49,共6页Journal of China Prescription Drug

摘　　要：目的基于肾主生殖理论,通过网络药理学及分子对接技术,初步预测毓麟珠治疗卵巢早衰(premature ovarian failure)的潜在作用靶点及作用,为进一步实验研究提供依据。方法利用TCMSP数据库进行复方药物有效成分及作用靶点的筛选,通过GeneCards、OMIM、PharmGkb及DrugBank数据库搜索POF疾病靶基因,利用R语言构建药物疾病共同靶基因,Cytoscape软件构建“药物-成分-靶点-疾病”网络图,筛选关键靶基因,String数据库进行PPI蛋白互作网络。用R语言进行基因本体(Gene Ontology,GO)和基因组百科全书(Kyoto Encyclopedia of Genes and Genomes,KEGG)富集分析,使用AutoDock Tools、AutoDock Vina进行化合物分子配体与靶基因蛋白受体对接。结果共筛选出172种有效活性成分,3444个药物靶点,5642个疾病相关基因。获得药物、疾病共同靶基因223个,得到6个关键靶基因,共同靶基因参与细胞对外源性刺激的反应、细胞对化学应激的反应、对脂多糖的反应、细胞对氧化应激的反应等生物功能,涉及卵巢类固醇生成、MAPK信号通路、TNF信号通路、IL-17信号通路等162条相关通路。分子对接结果显示,药物有效成分槲皮素、柚皮柑、甘草查尔酮A等核心有效成分与关键靶点RELA、TP53、STAT3、FOS、MAPK1、MAPK3有较强结合能力。结论毓麟珠可多成分、多途径、多靶点治疗POF,为进一步研究中医药治疗POF的作用机制提供了理论依据和研究思路。Objective Based on the theory of kidney governing reproduction,through network pharmacology and molecular docking technology,to preliminarily predict the potential targets and effects of Yulinzhu in the treatment of premature ovarian failure,and to provide evidence for further experimental research.Methods TCMSP database was used to screen the effective components and action targets of compound drugs.GeneCards,OMIM,PharmGkb,and DrugBank databases were used to search for POF disease target genes.R language was used to construct common drug disease target genes.Cytoscape software was used to construct a"drug component target disease"network diagram,screen key target genes,and String database was used to conduct PPI protein interaction networks.Enrichment and analysis of Gene Ontology(GO)and Genome Encyclopedia of Genes and Genomes(KEGG)using R language,and docking of compound molecular ligands with target gene protein receptors using AutoDockTools and AutoDockVina.Results A total of 172 effective active ingredients,3444 drug targets,and 5642 disease related genes were selected.We obtained 223 common target genes for drugs and diseases,and obtained 6 key target genes.The common target genes participate in biological functions such as cell response to exogenous stimuli,cell response to chemical stress,response to lipopolysaccharide,and cell response to oxidative stress,involving 162 related pathways such as ovarian steroidogenesis,MAPK signaling pathway,TNF signaling pathway and IL-17 signaling pathway.Molecular docking results showed that the core effective components of the drug,such as quercetin,pomelo peel,and licorice chalcone A,have strong binding ability with key targets RELA,TP53,STAT3,FOS,MAPK1 and MAPK3.Conclusion Yulinzhu can treat POF with multiple components,multiple pathways,and multiple targets,providing theoretical basis and research ideas for further research on the mechanism of traditional Chinese medicine treatment of POF.

关 键 词：卵巢早衰 毓麟珠 肾主生殖 网络药理 分子对接 

分 类 号：R271.9[医药卫生—中西医结合]