基于网络药理学和分子对接技术预测昆明山海棠治疗口腔扁平苔藓的潜在靶点和分子机制  

Prediction of potential targets and molecular mechanisms of Tripterygium hypoglaucum for oral lichen planus based on network pharmacology and molecular docking

作　　者：梅杰 孙瑜 王正安 邝惠芳 曾晓妹 蔡红宣 符起亚[1,2] 罗文 MEI Jie;SUN Yu;WANG Zheng-an;KUANG Hui-fang;ZENG Xiao-mei;CAI Hong-xuan;FU Qi-ya;LUO Wen(Department of Stomatology,the First Affiliated Hospital of Hainan Medical University,Haikou 570102,China;School of Stomatology,Hainan Medical University,Haikou 571199,China)

机构地区：[1]海南医学院第一附属医院口腔科,海南海口570102 [2]海南医学院口腔医学院,海南海口571199

出　　处：《海南医学院学报》2023年第24期1878-1888,共11页Journal of Hainan Medical University

基　　金：国家自然科学基金资助项目(82360190);海南省自然科学基金资助项目(822RC828);海南省教育厅科研项目(Hnky2018ZD‑7)。

摘　　要：目的:联合采用网络药理学和分子对接技术,探究昆明山海棠治疗口腔扁平苔藓(oral lichen planus,OLP)的潜在靶点和分子机制。方法:筛选昆明山海棠有效成分及靶点,预测OLP相关靶点,构建昆明山海棠和OLP交集靶点的蛋白质相互作用(protein-protein interaction,PPI)网络,建立“OLP-靶点-分子-昆明山海棠”网络并进行可视化分析,筛选出的交集基因进行基因本体论(gene ontology,GO)功能分析和京都基因与基因组百科全书(kyoto encyclopedia of genes and genomes,KEGG)通路富集分析,分子对接分析及可视化。结果:获得昆明山海棠有效成分15个,靶点78个,筛选得到与OLP相关靶点9109个,昆明山海棠与OLP交集基因54个,从构建的PPI网络筛选获得前10个核心靶点,从构建的“OLP-作用靶点-有效成分-昆明山海棠”网络筛选获得昆明山海棠前10个有效成分,对54个交集靶点的GO分析和KEGG分析结果表明,昆明山海棠可能通过调节一碳叶酸循环、肿瘤信号通路等途径发挥治疗作用,分子对接分析结果表明,二氢叶酸还原酶(dihydrofolate reductase,DHFR)、磷酸核糖甘氨酰胺转甲酰酶(phosphoribosylglycinamide formyltransferase,GART)、雌激素受体1(estrogen receptor 1,ESR1)等是昆明山海棠治疗OLP的关键靶点。结论:本研究获得昆明山海棠治疗OLP的潜在靶点及分子机制,为促进靶向药物的研发及临床应用提供理论基础。Objective:To explore the potential targets and molecular mechanisms of Tripterygium hypoglaucum for oral lichen planus(OLP)by applying network pharmacology and molecular docking technology.Methods:Active ingredients and targets of Tripterygium hypoglaucum were screened.OLP-related targets were predicted.The Protein-Protein Interaction(PPI)network was constructed for the intersection targets of Tripterygium hypoglaucum and OLP.The“OLP-target-molecule-Tripterygium hypoglaucum”network was constructed and visualizated.The intersection genes were screened for gene ontology(GO)and kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analyses.Molecular docking analysis and visualization were performed.Results:Fifteen active ingredients and 78 targets of Tripterygium hypoglaucum were obtained.9109 OLP-related targets were screened,and 54 intersection genes of Tripterygium hypoglaucum with OLP were obtained.The top 10 key targets were screened from the constructed PPI network.The top 10 active ingredients of Tripterygium hypoglaucum were screened from the constructed“OLP-targets of action-active ingredients-Tripterygium hypoglaucum”network.The GO and KEGG analyses of the 54 intersection targets indicated that Tripterygium hypoglaucum may play a therapeutic role by regulating one carbon pool by folate,pathways in cancer,et al.Molecular docking analysis showed that dihydrofolate reductase(DHFR),phosphoribosylglycinamide formyltransferase(GART),estrogen receptor 1(ESR1),et al are the key targets for the treatment of OLP in tripterygium hypoglaucum.Conclusion:The potential key targets and molecular mechanisms of Tripterygium hypoglaucum in treating OLP provide a theoretical basis for new drug development and clinical applications.

关 键 词：昆明山海棠 口腔扁平苔藓 网络药理学 分子对接 作用机制 

分 类 号：R285[医药卫生—中药学]