文献类型：期刊文献

中文题名：基于网络药理学与分子对接探讨敦煌疗风虚瘦弱方治疗多囊卵巢综合征的作用机制

英文题名：Mechanism of action of Dunhuang Liaofengxushouruo decoction in the treatment of polycystic ovary syndrome based on network pharmacology and molecular docking

作者：张小花[1];武权生[1];包陆军[1];刘晨[1];黄灿灿[1];陈元欢[1];梁莉[1];李鹤[1];蔺文娟[1];袁荣荣[1]

第一作者：张小花

机构：[1]甘肃中医药大学中医临床学院,甘肃兰州730000

第一机构：甘肃中医药大学中医临床学院

年份：2025

卷号：46

期号：4

起止页码：500

中文期刊名：空军军医大学学报

外文期刊名：Journal of Air Force Medical University

基金：甘肃省教育厅创新基金(2022A-065)。

语种：中文

中文关键词：敦煌疗风虚瘦弱方;多囊卵巢综合征;网络药理学;分子对接;分子机制

外文关键词：Dunhuang Liaofengxushouruo decoction;polycystic ovary syndrome;network pharmacology;molecular docking;molecular mechanism

摘要：目的利用网络药理学和分子对接探讨敦煌疗风虚瘦弱方治疗多囊卵巢综合征(PCOS)的作用机制,为临床药物应用和作用机制研究提供依据。方法借助TCMSP、GEO及OMIM数据库获取敦煌疗风虚瘦弱方中活性成分及其对应的人类靶蛋白,在GeneCards数据库中获取PCOS相关的疾病靶点;构建韦恩图,得到敦煌疗风虚瘦弱方治疗PCOS的关键靶点,使用Cytoscape 3.8.2软件,以蛋白质蛋白质相互作用(PPI)网络拓扑分析关键靶点;利用DAVID数据库对关键靶点进行GO和KEGG通路富集分析;应用微生信平台制作富集结果气泡图,相关结果采用Cytoscape 3.8.2进行可视化研究及网络拓扑结构分析;最后,采用AutoDock软件将活性成分与潜在靶点进行分子对接。结果筛选得到171个敦煌疗风虚瘦弱方活性成分及敦煌疗风虚瘦弱方有效药物靶点275个,作用于PCOS的相关靶基因150个,PPI网络显示STAT3、FOS、MAPK3、MAPK1、MAPK14等是敦煌疗风虚瘦弱方治疗PCOS的关键靶点。GO富集分析显示与生物过程相关的条目213个,与细胞组成相关的条目19个,与分子功能相关的条目56个。KEGG通路富集分析显示与85条通路相关,涉及癌症、甲状腺激素、催乳素、MAPK、Toll样受体、低氧诱导因子、松弛素、叉头盒O、雌激素、Rap1、磷脂酰肌醇3激酶/蛋白激酶B等信号通路,分子对接结果显示MAPK3可靶向结合β谷甾醇、山柰酚。结论敦煌疗风虚瘦弱方在治疗PCOS方面具有多成分、多靶点、多通路的特点,可能通过调节糖脂代谢、炎症反应和胰岛素抵抗等机制发挥治疗作用。
Objective To explore the mechanism of action of Dunhuang Liaofengxushouruo decoction in the treatment of polycystic ovary syndrome(PCOS)by using network pharmacology and molecular docking,and to provide basis for clinical drug application and mechanism of action.Methods The active ingredients and their corresponding human target proteins in Dunhuang Liaofengxushouruo decoction were obtained from TCMSP,GEO and OMIM databases,and PCOS-related disease targets were obtained in GeneCards database.Venn diagram was constructed to obtain the key targets of Dunhuang Liaofengxushouruo decoction in treating PCOS.Key targets were analyzed with protein-protein interaction(PPI)network by using Cytoscape 3.8.2 software.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses of key targets were performed using DAVID database.Bubble diagrams of the enrichment results were produced using bioinformatics platform,and related results were carried out by using Cytoscape 3.8.2 for visualization research and network topology analysis.Finally,AutoDock software was used to conduct molecular docking between active ingredients and potential targets.Results A total of 171 active ingredients and 275 effective drug targets of Dunhuang Liaofengxushouruo decoction were screened,and 150 related target genes acting on PCOS were obtained.PPI network showed that STAT3,FOS,MAPK3,MAPK1,and MAPK14 were the key targets of Dunhuang Liaofengxushouruo decoction in the treatment of PCOS.GO enrichment analysis showed 213 entries related to biological process,19 entries related to cellular component,and 56 entries related to molecular function.KEGG pathway enrichment analysis showed that it was associated with 85 signaling pathways,involving cancer,thyroid hormone,prolactin,MAPK,Toll-like receptor,hypoxia-inducible factor-1,relaxin,forkhead box O,estrogen,Rap1,phosphoinositide 3-kinase/protein kinase B,etc.Molecular docking results showed that MAPK3 could targetβ-sitosterol and kaempferol.Conclusion Dunhuang Liaofengxushouruo decoction has the characteristics of multi-component,multi-target and multi-pathway in the treatment of PCOS,and may play a therapeutic role by regulating the mechanism of glucose and lipid metabolism,inflammatory response,and insulin resistance.