Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (10): 1204-1210.doi: 10.3866/PKU.WHXB20041008

• ARTICLE • Previous Articles     Next Articles

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

Zhang Bing;Zou Jian-Wei;Zheng Ke-Wen;Liu Hai-Chun;Zeng Min;Yu Qing-Sen   

  1. Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315104
  • Received:2004-03-26 Revised:2004-05-24 Published:2004-10-15
  • Contact: Zou Jian-Wei E-mail:jwzou@css.zju.edu.cn

Abstract: 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.

Key words: Comparative molecular field analysis, Hologram QSAR, Separation factors