基于网络药理学与分子对接探讨丹参-石菖蒲-丁公藤治疗排卵障碍性不孕症的作用机制  

Mechanism of action of Salvia miltiorrhiza-Acorus tatarinowii-Erycibes Caulis in treatment of ovulatory dysfunctional infertility: A study based on network pharmacology and molecular docking

作　　者：刘明悦 张红[2] LIU Mingyue;ZHANG Hong(Changchun University of Chinese Medicine,Changchun 130117,Jilin,China;Guang’anmen Hospital,China Academy of Chinese Medical Sciences,Beijing 100053,China)

机构地区：[1]长春中医药大学,吉林长春130117 [2]中国中医科学院广安门医院,北京100053

出　　处：《湖南中医杂志》2022年第12期134-141,共8页Hunan Journal of Traditional Chinese Medicine

摘　　要：目的:基于网络药理学与分子对接,探讨丹参-石菖蒲-丁公藤治疗排卵障碍性不孕症的作用机制。方法:采用TCMSP筛选出丹参、石菖蒲、丁公藤的有效活性成分及对应靶点,通过GeneCards数据库找出疾病靶点,并在UniProt数据库中将靶点基因名称标准化。通过韦恩图的绘制寻找出药物-疾病的潜在靶点基因,运用STRING数据库和Cytoscape构建蛋白质-蛋白质相互作用(PPI)网络。利用Cytoscape选出关键靶点,导入DAVID数据库进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析。通过AutoDock与Pymol将关键活性成分和核心靶点进行分子对接验证。结果:共获得丹参-石菖蒲-丁公藤的70种有效活性成分,1071个潜在靶点。共得到GO功能富集条目376个,其中生物过程234个、细胞组分68个、分子功能74个。KEGG通路富集分析共得到通路93条。分子对接结果显示,药物主要活性成分与疾病关键靶点均有较好的结合活性。结论:丹参-石菖蒲-丁公藤的多种有效成分通过不同的通路发挥其治疗排卵障碍性不孕症的作用,具有良好的临床运用前景。Objective: To investigate the mechanism of action of Salvia miltiorrhiza-Acorus tatarinowii-Erycibes Caulis in the treatment of ovulatory dysfunctional infertility based on network pharmacology and molecular docking.Methods: TCMSP database was used to screen out the active components of Salvia miltiorrhiza, Acorus tatarinowii, and Erycibes Caulis and corresponding targets, GeneCards database was used to obtain disease target, and UniProt database was used to standardize the names of target genes.The Venn diagram was plotted to obtain potential drug-disease target genes, and STRING database and Cytoscape software were used to construct a protein-protein interaction network.The key targets screened out by Cytoscape were imported into DAVID database to perform gene ontology(GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis.AutoDock and Pymol were used to perform molecular docking validation of key active components and core targets.Results: A total of 70 effective active components and 1071 potential targets were obtained for Salvia miltiorrhiza-Acorus tatarinowii-Erycibes Caulis.A total of 376 GO terms were obtained, with 234 biological processes, 68 cellular components, and 74 molecular functions, and KEGG pathway enrichment analysis obtained 93 pathways.Molecular docking showed that the main active components of the drugs showed good binding activities to key disease targets.Conclusion: The multiple effective components of Salvia miltiorrhiza-Acorus tatarinowii-Erycibes Caulis exert a therapeutic effect on ovulatory dysfunctional infertility via different pathways, and this drug combination holds promise for clinical application.

关 键 词：排卵障碍性不孕症 丹参-石菖蒲-丁公藤 网络药理学 分子对接 作用机制 

分 类 号：R271.91[医药卫生—中西医结合]