黄酮类神经氨酸酶抑制剂的QSAR研究  

QSAR Studies on Flavonoids Derivatives as Potent Neuraminidase Inhibitors

作　　者：孙家英[1] 赵冰[1] 薛超[1] 梅虎[2] 

机构地区：[1]四川文理学院化学与化学工程系,四川达州635000 [2]重庆大学生物工程学院,重庆沙坪坝404000

出　　处：《四川文理学院学报》2011年第5期47-51,共5页Sichuan University of Arts and Science Journal

基　　金：四川省自然基金项目(2010JY0185);四川文理学院院级重点项目(2010A07Z);四川文理学院大学生科研项目(X2010Z002)

摘　　要：HQSAR、CoMFA和CoMSIA用于研究38个黄酮类神经氨酸酶抑制剂(NIs)的定量-结构活性关系(QSAR),控制其抑制神经氨酸酶(NA)的生物活性,为新药设计提供理论依据和参考信息.HQSAR建模获得R2、Q2、R2test和Q2ext分别为0.881、0.834、0.918和0.831.基于药效团叠合,进行CoMFA和CoMSIA建模分析,得到模型的R2、Q2、R2test和Q2ext分别为0.988和0.978,0.741和0.802,0.697和0.643,0.604和0.580.而且,氢键对活性的贡献最大,其次是疏水、静电和立体因素.HQSAR结果与CoMFA和CoMSIA结果一致.HQSAR, CoMFA and CoMSIA are applied to investigate QSAR of 38 flavonoids derivatives as potent neuraminidase inhibitors （NIs） in order to understand chemical -biological interactions governing their activities toward NA, which provided information and references for new drug design. R^2, Q^2, Rtext^2 and Qext^2, of the HQSAR model arc 0. 881, 0. 834, 0.918 and O. 831, respectively. Based on pharmacophore superposition, CoMFA and CoMSIA models were constructed.R^2, Q^2, Rtext^2 and Qext^2, of the CoMFA and CoMSIA models are in turn 0. 988 and 0.978, 0.741 and 0.802, 0.697 and 0.643, 0. 604 and 0.580. Moreover, hydrogen bond highly contributed to inhibitory activity, followed by hydrophobic and electrostatic factors. The HQSAR results are unanimous in the CoMFA and CoMSIA results.

关 键 词：黄酮 神经氨酸酶抑制剂 QSAR 

分 类 号：O62[理学—有机化学]