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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (24): 2581-2589. 上一篇    下一篇

研究论文

一种磺酰胺类碳酸酐酶II抑制剂3D-QSAR分析新方法

仇明华, 谢文林, 刘凤萍, 陈东初   

  1. (湖南科技大学化学化工学院 湘潭 411201)
  • 投稿日期:2010-02-28 修回日期:2010-09-17 发布日期:2010-10-08
  • 通讯作者: 仇明华 E-mail:mhqiu@hnust.edu.cn

A New Method of 3D-QSAR Anlysis for Carbonic Anhydrase II Inhibitors

CHOU Ming-Hua, XIE Wen-Lin, LIU Feng-Ping, CHEN Dong-Chu   

  1. (School of Chemistry and Chemical Engineering, School of Physics, Hunan University of Science and Technology, Xiangtan 411201)
  • Received:2010-02-28 Revised:2010-09-17 Published:2010-10-08

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1596

被引次数

8

提出了用Gaussian 03量子化学计算软件优化磺酰胺类碳酸酐酶II抑制剂分子的空间构型, 得到相应的3D隐氢分子图、原子的标准定位坐标及其单点能. 然后将3D分子隐氢图模拟成一个3D空间刚架元体系, 通过求解该体系的无阻尼自由振动固有频率, 得到分子体系的3D动态结构特征参量——基频ω0, 并选择辅助基团中第一环路结构上取代基的节点顺序数NXm、元素种类数NE 和分子单点能绝对值E0作为辅助参量建立QSAR模型, 且用于文献报导的29种磺酰胺类碳酸酐酶II抑制剂活性的定量结构-活性相关性分析, 可得到多元线性回归方程: lg Kc＝－6.7960－25.3670ω0＋2.2525NXm－0.6210NE＋0.005779E0, 其复相关系数r2大于0.99, 其对数标准偏差S＜0.14, 平均偏差小于0.112.

关键词: 磺胺类碳酸酐酶II抑制剂, 化学键空间元, 分子结构固有频率, 3D-QSAR

The geometric configuration of carbonic anhydrase II inhibitor molecule was optimized by means of Gaussian 03 quantum chemistry calculational program package to obtain the 3D-hydrogen-suppressed molecular graph, the standard orientation of the atomic groups in a molecule and the single point energies of the molecule, and this 3D-hydrogen-suppressed molecular graph is simulate into a space frame element system to solve the fundamental frequencyω0 of the molecular system. The the fundamental frequencyω0 is a dynamic structure characterstic parameters of the molecular system to get for this paper as the parameters of the 3D-QSAR model along with the nodal sequence number NXm in the first ring circuit structure, the phyletic number Ne of elements in the assistant group and the absolute value E0 of molecular single point energies. The multiple correlation coefficient r2＞0.99, the standard deviation s＜0.14, the mean deviation is less than 0.112.

Key words: carbonic anhydrase II inhibitor, chemical-bond space element, molecular structure inherent frequency, 3D-QSAR