锝化学研究ⅩⅢ.^(99)Tc^m-配合物的溶剂化自由能与其脑吸收值的关系  

STUDIES OF TECHNETIUM CHEMISTRY ⅩⅢ. THE RELATIONSHIP BETWEEN SOLVATION FREE ENERGIES AND BRAIN UPTAKES OF ^(99)Tc^m COMPLEXES

作　　者：贾红梅[1] 刘伯里[1] 孟昭兴[1] 金海光[1] 王祥云[2] 

机构地区：[1]北京师范大学化学系,北京100875 [2]北京大学应用化学系,北京100871

出　　处：《核化学与放射化学》2002年第1期42-50,共9页Journal of Nuclear and Radiochemistry

基　　金：国家自然科学基金资助项目 (2 973 10 2 0 )

摘　　要：利用G98W程序 ,采用Hartree Fock方法和赝势基组LANL2DZ ,首先在真空状态下对Tc 配合物进行构型优化 ,然后根据极化连续体模型 (PCM)计算了Tc 配合物在水溶液和甲醇溶液中的溶剂化自由能。结果发现 ,其中CPCM模型和IEFPCM模型计算的99Tcm 配合物在溶液中的溶剂化自由能不仅可以更灵敏地反映其脂溶性的大小 。Based on the X ray crystallographic data of Tc complexes for brain imaging agents, geometry optimizations in vacuo of TcO BAT, TcO MAMA, TcO L,L ECD, TcN BAT and TcN L,L ECD complexes are performed with Hartree Fock method and LANL 2 DZ basis set of G98W program. Then solvation free energy for each Tc complex mentioned above in water is calculated by polarizable continuum method (PCM) including models of CPCM and IEFPCM. The results show that solvation free energy of Tc complex is not only an indicator of lipophilicity but also one of the important factors that influence the brain uptake.

关 键 词：锝 脑放射性药物 溶剂化自由能 CPCM模型 IEFPCM模型 脑吸收值 配合物 脑显像剂 锝99 同位素标记物 

分 类 号：R817.41[医药卫生—影像医学与核医学]