基于5-芳基乙内酰脲类化合物的CoMFA和HQSAR研究

用CoMFA和HQSAR两种QSAR方法研究了50个乙内酰脲类分子的定量构效关系.本研究从构象搜索所得的低能结构出发构建化合物分子的构象, 建立CoMFA模型,并进行了全空间搜索. HQSAR本质上是一种二维的QSAR方法,与CoMFA方法相比,该方法在数据处理方面,比CoMFA方法快捷,并且可重复性好.两种方法均得到了较好分析结果, CoMFA的交叉验证相关系数q2 值为0.815, HQSAR的q2值为0.893.这些方程有力地说明了该类分子在(R,R)-N-3,5-dinitrobenzoyl-1,2-diamine型手性固定相上拆分过程中的影响因素,对今后类似拆分的实验研究提供了理论支持.

Study of Chiral Separation for 5-arylhydantoins Based on CoMFA and HQSAR Models

A series of 50 5 arylhydantoins were subjected to a quantitative structure activity relationship(QSAR) study. Two different QSAR methods, comparative molecular field analysis (CoMFA) and hologram QSAR(HQSAR), were compared in terms of their potential for predictability. Both models had good predictability and yielded q2 values 0.815(CoMFA) and 0.893(HQSAR), respectively. HQSAR does not require the generation of a 3D structure of molecule,therefore it is faster than CoMFA in data processing. The models will be useful to speculate the combining mode between the CSP and the analogues as well as to quantitatively prognosticate the separation of other 5 arylhydanoin analogues on Pirkle type chiral stationary phases.