摘要
以99Tcm-d,l-HMPAO的晶体数据为基础,采用量子化学中的INDO/1方法,对99Tcm-d,l-HM-PAO、99Tcm-d,l-CBPAO、99Tcm-d,l-OCBPAO、99Tcm-d,l-EOCBPAO、99Tcm-d,l-IPOCBPAO进行了结构优化计算,研究了这5种99Tcm-d,l-PAO类络合物的脑滞留能力的大小与体外稳定性的关系,验证了实验结果;探讨了99Tcm-d,l-PAO类络合物的分子极性及络合物分子与H2O分子形成氢键对分子脂溶性的影响。这为合理的药物设计及脑药物滞留机制的研究提供了一定的理论基础。
Based on crystal data of 99 Tc m d,l HMPAO, the structures of 99 Tc m d,l PAO complexes ( 99 Tc m d,l HMPAO, 99 Tc m d,l CBPAO, 99 Tc m d,l OCBPAO, 99 Tc m d,l EOCBPAO, 99 Tc m d,l IPOCBPAO) are optimized. The total energy of molecule, dipolement of molecule,net charge of atom and the molecular orbital energy of HOMO and LUMO are calculated. The results indicate that brain retention ability of 99 Tc m d,l PAO complexes depends on the in vitro instability of the complexes, which are consistent with the results of experiment. The influence of molecular polarity and intermolecular hydrogen bond on molecular lipophilicity of complexes are investigated. The conclusion provides the theoretical basis for studying reasonable drug design and brain retention mechanism.
出处
《同位素》
CAS
1997年第2期103-108,共6页
Journal of Isotopes
基金
国家自然科学基金
国家科委基础研究项目
改革试点研究项目
关键词
脑显像剂
INDO/1
锝99
脑滞留能力
体外稳定性
brain imaging agent 99 Tc m d,l PAO complexes brain retention ability method of INDO/l in vitro instability