物理化学学报 >> 2003, Vol. 19 >> Issue (05): 460-463.doi: 10.3866/PKU.WHXB20030517

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[99Tcm(NO)Cl(PL)2]类配合物的定量构效关系

张华北;李波;戴梅   

  1. 北京师范大学化学系, 北京 100875
  • 收稿日期:2002-09-02 修回日期:2002-11-05 发布日期:2003-05-15
  • 通讯作者: 张华北 E-mail:hbzh@public3.bta.net.cn

QSAR of [99Tcm(NO)Cl(PL)2] Complexes

Zhang Hua-Bei;Li Bo;Dai Mei   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:2002-09-02 Revised:2002-11-05 Published:2003-05-15

摘要: 用半经验量子化学方法中的ZINDO/1对15种[99Tcm(NO)Cl(PL)2]+类配合物的结构进行了优化,得到各种物理化学参数和电性参数,并将这些参数对心肌初始摄取值进行多元线性回归分析,得到了4个方程.利用所得方程,提出了该类配合物的心肌摄取机理主要为氧化还原反应机理.

关键词: ZINDO/1, 心肌摄取, 作用机理, 氧化还原, 定量构效关系(QSAR)

Abstract: The geometries of fifteen [99Tcm(NO)Cl(PL)2]+ complexes were optimized by semi-empirical quantum mechanics method——ZINDO/1 and many physical and chemical descriptors were obtained. Four equations were obtained by the multiple regressions between these drescriptors and heart intial uptake. New uptake mechanism of redox mechanism was revealed when analyzing these equations.

Key words: ZINDO/1, Heart uptake, Uptake mechanism, Redox, QSAR(quantitive structure-activity relationship)