基于网络药理学和分子对接探讨厚朴主要成分抗乳腺癌的分子机制OA
Molecular Mechanism of the Main Components of Cortex Magnoliae Officinalis in Anti-breast Cancer Based on Network Pharmacology and Molecular Docking
目的 基于网络药理学和分子对接技术,探究中药厚朴主要成分抑制乳腺癌的分子机制.方法 通过数据库筛选厚朴有效成分及其靶点,并检索乳腺癌相关靶点,对靶点取交集.运用STRING平台构建厚朴抗乳腺癌基因PPI网络图,Cytoscape软件筛选核心靶点,使用DAVID数据库对20个核心靶点基因进行GO和KEGG富集分析.利用AutoDock Vina软件将关键靶点基因与厚朴2个有效成分进行分子对接,PyMOL软件对接结果进行可视化.结果 筛选得到厚朴中2个主要成分厚朴酚与和厚朴酚,构建蛋白-蛋白相互作用网络(PPI)将结果导入Cytoscape软件中筛选出厚朴抗乳腺癌的20个核心基因,其中ESR1、ESR2、NCOA3、MED1与厚朴酚、和厚朴酚具有相关性,确定为关键靶点基因;选用20个核心基因进行GO和KEGG富集分析,其中与4个关键靶点基因相关的结果有:GO分析显示与RNA聚合酶Ⅱ启动子的转录正调控、核染色质、转录因子结合等相关;KEGG分析显示主要与内分泌的阻力、雌激素信号通路、癌症通路、乳腺癌等相关;分子对接结果显示这4个基因与厚朴酚、和厚朴酚具有很好的结合活性.结论 厚朴主要成分厚朴酚与和厚朴酚可通过作用于ESR1、ESR2、NCOA3、MED1基因发挥抗乳腺癌作用,有可能作为厚朴治疗乳腺癌的潜在靶点.
Objective To explore the molecular mechanism of the main components of Cortex Magnoliae Officinalis in inhibiting breast cancer based on network pharmacology and molecular docking technology.Methods The effective components and targets of Cortex Magnoliae Officinalis were screened by database,and the related targets of breast cancer were retrieved,and the targets were intersected.The STRING platform was used to construct the PPI network diagram of Cortex Magnoliae Officinalis anti-breast cancer gene.Cytoscape software was used to screen the core targets.DAVID database was used to analyze the GO and KEGG enrichment of 20 core target genes.AutoDock Vina software was used to dock the key target genes with the two effective components of Cortex Magnoliae Officinalis,and the docking results were visualized by PyMOL software.Results Two main components in Cortex Magnoliae Officinalis were screened,which were magnolol and honokiol.By constructing protein-protein interaction network(PPI),the results were imported into Cytoscape software to screen out 20 core genes of Cortex Magnoliae Officinalis anti-breast cancer.Among them,ESR1,ESR2,NCOA3 and MED1 were correlated with magnolol and honokiol,and were identified as key target genes.Twenty core genes were selected for GO and KEGG enrichment analysis.Among them,the results related to four key target genes were as follows:GO analysis showed that it was related to the positive regulation of RNA polymerase Ⅱ promoter transcription,nuclear chromatin,transcription factor binding,etc.;KEGG analysis showed that it was mainly related to endocrine resistance,estrogen signaling pathway,cancer pathway,breast cancer and so on.Molecular docking results showed that these four genes had good binding activity with magnolol and honokiol.Conclusion Magnolol and honokiol,the main components of Cortex Magnoliae Officinalis,can exert anti-breast cancer effects by acting on ESR1,ESR2,NCOA3 and MED1 genes,which may be used as potential targets for the treatment of breast cancer.
杜娟;邵冰;潘望;马佳怡;伏秀;韩笑
北华大学药学院,吉林 吉林 132013吉林医药学院公共卫生学院,吉林 吉林 132013
中医学
网络药理学分子对接厚朴乳腺癌分子机制
Network pharmacologyMolecular dockingCortex Magnoliae OfficinalisBreast cancerMolecular mechanism
《医学信息》 2024 (014)
12-18 / 7
吉林省大学生创新创业训练计划项目(编号:S202313706017)
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