文档介绍：2005 年第 63 卷化学学报 Vol. 63, 2005
第 7 期, 617~624 ACTA CHIMICA SINICA No. 7, 617~624
·研究论文·
新型三唑类抗真菌化合物的三维定量构效关系研究
盛春泉张万年* 张珉宋云龙陈军
朱杰季海涛姚建忠缪震元
(第二军医大学药学院上海 200433)
摘要 FA)SIA), 系统研究了 40 个新型三唑类化合
物抗真菌活性的三维定量构效关系. FA 研究中, 研究了两种药效构象对模型的影响, 并考察了网格点步长对统
计结果的影响. SIA 研究中, 系统考察了各种分子场组合、网格点步长和衰减因子对模型统计结果的影响, 发现
立体场、静电场、疏水场和氢键受体场的组合得到最佳模型. FA SIA 模型的交叉相关系数 q2 值分
别为 和 , 并都具有较强的预测能力. CoMFA SIA 模型的三维等值线图直观地解释了化合物的构效关
系, 阐明了化合物结构中苯环上各位置取代基对抗真菌活性的影响, 为进一步结构优化提供了重要依据.
关键词三唑衍生物; 抗真菌; 比较分子力场分析法; 比较分子相似性指数分析法; 三维定量构效关系
3D-QSAR Study of a Series of Novel Triazole pounds
SHENG, Chun-Quan ZHANG, Wan-Nian* ZHANG, Min SONG, Yun-Long
CHEN, Jun ZHU, Jie JI, Hai-Tao YAO, Jian-Zhong MIAO, Zhen-Yuan
(School of Pharmacy, Second Military Medical University, Shanghai 200433)
Abstract parative molecular field analysis (CoMFA) parative molecular similarity in-
dices analysis (CoMSIA), three dimensional structure-activity relationship (3D-QSAR) has been studied on
a series of novel triazole pounds. For FA study, two different pharmacophoric con-
formations pared and conformation generated from our previous homologous enzyme-inhibitor
docking model got better results. Variation of grid spacing was used during the optimization of FA
model. For SIA study, the influence of bination of different field types was evaluated and
the bination was considered