昆明医学院学报2011，Vol.32Issue(11)：4-9,6.
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
摘要
Abstract
Objective To establish a two-dimensional quantitalive structure-activity relationship (2D-QSAR) model for predicting the inhibitory activities of flavonoids on recomhinant human protein kinase CK2 holoenzyme. Method 2D-QSAR study was performed in a series of flavonoids with inhibitory activities on recomhinant 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, EHOMD, 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CK2Key words
2D-QSAR/ Flavonoids/ Protein kinase CK2分类
医药卫生引用本文复制引用
李玉鹏,邱开雄,谢惠定,简虹,付继军,吴玉兰..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[J].昆明医学院学报,2011,32(11):4-9,6.基金项目
云南省教育厅科学研究基金重点资助项目(20102035) （20102035）
