物理化学学报 >> 2006, Vol. 22 >> Issue (03): 388-390.doi: 10.3866/PKU.WHXB20060327

研究简报 上一篇    

三维原子场作用全息矢量用于二氢叶酸还原酶抑制剂及苦味二肽QSAR研究

梁桂兆; 梅虎; 周鹏; 周原; 李志良   

  1. 重庆大学化学化工学院; 重庆大学生物力学与组织工程教育部重点实验室, 重庆 400030
  • 收稿日期:2005-07-18 修回日期:2005-11-14 发布日期:2006-03-10
  • 通讯作者: 李志良 E-mail:zlli2662@163.com

Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field

LIANG Gui-Zhao; MEI Hu; ZHOU Peng; ZHOU Yuan; LI Zhi-Liang   

  1. College of Chemistry and Chemical Engineering; Key Laboratory of Biomechanics and Tissue Engineering, Chongqing University, Chongqing 400030, P. R. China
  • Received:2005-07-18 Revised:2005-11-14 Published:2006-03-10
  • Contact: LI Zhi-Liang E-mail:zlli2662@163.com

摘要: 将三维原子场作用全息矢量用于表征68个二氢叶酸还原酶抑制剂和48个苦味二肽结构, 分别以多元线性回归和偏最小二乘建模, 取得优良结果. 对前者建模得复相关系数Rmm2=0.893, 交互检验相关系数RCV2=0.853, 对后者建模得Rmm2=0.936, RCV2=0.849. 结果表明3D-HoVAIF能够较好表征两类分子结构, 具有物化意义明确及结果易解释特点, 值得进一步应用推广.

关键词: 三维原子场作用全息矢量, 定量构效关系, 二氢叶酸还原酶, 苦味二肽, 多元线性回归

Abstract: A novel method based on three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was employed to express 3D structures of 68 dihydrofolate reductase (DHFR) inhibitors and 48 bitter tasting thresholds (BTT). Better model was developed based on multiple linear regression (MLR) through a stepwise manner for DHFR and genetic arithmetic-partial least square for BTT, and the following results were obtained: the multiple correlation coefficient (Rmm2) of 0.893 and 0.936, the cross validated RCV2 of 0.853 and 0.849 by the leave-one-out procedure, respectively. atisfactory results showed that information related to biological activities of DHFR and BTT can preferably be expressed by 3D-HoVAIF with definite physical and chemical meaning, easy interpretation, and well understanding, which may become a useful structural expression technique to study quantitative structure-activity relationships (QSAR) for various bioactive substances.

Key words: 3D-HoVAIF, QSAR, DHFR, BTT, MLR