Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (05): 460-463.doi: 10.3866/PKU.WHXB20030517

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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

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)