A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series

被引：24
|
作者：
Vaz, RJ [1 ]
Nayeem, A [1 ]
Santone, K [1 ]
Chandrasena, G [1 ]
Gavai, AV [1 ]
机构：
[1] Bristol Myers Squibb Co, Pharmaceut Res Inst, Princeton, NJ 08543 USA
来源：
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2005年 / 15卷 / 17期
关键词：
CYP2D6; 3D-QSAR; aryloxypropanolamines;
D O I：
10.1016/j.bmcl.2005.06.007
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
A comparative molecular similarity index analysis (CoMSiA) has been performed for cytochrome P450 2D6 inhibition on a series of aryloxypropatiolamines to determine the factors contributing to this activity. The model is in agreement with a CYP2D6 homology model constructed on the basis of the mammalian CYP2C5 crystal structure. The energy minimized conformations were generated using the systematic search methodology in Sybyl 6.7. The model not only elucidated the relationship between structure and biological activity but, more importantly, provided useful strategies to modulate CYP2D6 affinity in the aryloxypropanolamine series. (c) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码：3816 / 3820
页数：5
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