黄酮类化合物对抑制重组人蛋白激酶CK2全酶的二维定量构效关系  

2D-QSAR Studies on Flavonoids as Inhibitors of Recombinant Human Protein Kinase CK2 Holoenzyme

作　　者：李玉鹏[1] 邱开雄[1] 谢惠定[1] 简虹[1] 付继军[1] 吴玉兰[2] 

机构地区：[1]昆明医学院药学院,云南昆明650500 [2]昆明理工大学,云南昆明650093

出　　处：《昆明医学院学报》2011年第11期4-9,共6页Journal of Kunming Medical College

基　　金：云南省教育厅科学研究基金重点资助项目(2010Z035)

摘　　要：目的研究黄酮类化合物对抑制重组人蛋白激酶CK2全酶的二维定量构效关系作用.方法采用密度泛函理论、分子力学和统计学相组合的方法,对一系列对重组人蛋白激酶CK2全酶具有抑制作用的黄酮类化合物进行二维的定量构效关系(2D-QSAR)的相关性进行分析.结果所建立的2D-QSAR方程具有较好的回归性(R2达到0.829).结论黄酮类化合物分子的最高占据轨道的能量(EHOM)O对重组人蛋白激酶CK2全酶的抑制活性起着关键的作用,同时,黄酮类化合物分子的体积大小也对CK2的抑制活性起着重要的作用.Objective To establish a two-dimensional quantitative structure-activity relationship（2D-QSAR）model for predicting the inhibitory activities of flavonoids on recombinant human protein kinase CK2 holoenzyme.Method 2D-QSAR study was performed in a series of flavonoids with inhibitory activities on recombinant human protein kinase CK2 holoenzyme by combination of density functional theory,molecular mechanics and statistics.Result The established 2D-QSAR model（Eq.1）showed a reasonable regressive performance（R2 = 0.829）.Conclusion The energy of highest occupied molecular orbital of the flavonoids,EHOMO,plays a decisive role in determining the inhibitory activity of recombinant human protein kinase CK2 holoenzyme,and the molecular volume of flavonoids plays an important role in determining the inhibitory activity as well.

关 键 词：2D-QSAR 黄酮类化合物 蛋白激酶CK2 

分 类 号：R446.1[医药卫生—诊断学]