磁共振成像造影剂的新设计。

New designs for MRI contrast agents.

作者信息

Fernandes P A, Carvalho A T P, Marques A T, Pereira A L F, Madeira A P S, Ribeiro A S P, Carvalho A F R, Ricardo E T A, Pinto F J V, Santos H A, Mangericão H D G, Martins H M, Pinto H D B, Santos H R R, Moreira I S, Azeredo M J V, Abreu R P S, Oliveira R M S, Sousa S F M, Silva R J A M, Mourão Z S, Ramos M J

机构信息

REQUIMTE/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.

出版信息

J Comput Aided Mol Des. 2003 Jul;17(7):463-73. doi: 10.1023/a:1027347527385.

DOI:10.1023/a:1027347527385

PMID:14677640

Abstract

New designs for Magnetic Resonance Imaging contrast agents are presented. Essentially, they all are host-guest inclusion complexes between y-cyclodextrins and polyazamacrocycles of gadolinium (III) ion. Substitutions have been made to the host to optimise the host-guest association. Molecular mechanics calculations have been performed, using the UFF force field for metals, to decide on the suitability of the substitutions, and to evaluate the host-guest energies of association. Interesting general conclusions have been obtained, concerning the improvement of Magnetic Resonance Imaging contrast agents; namely, a set of rational methodologies have been deduced to improve the association between the gadolinium (III) chelates and the cyclodextrins, and their efficiency is demonstrated with a large set of substituted complexes, opening new doors to increase the diagnostic capabilities of Magnetic Resonance Imaging.

摘要

本文介绍了磁共振成像造影剂的新设计。从本质上讲，它们都是γ-环糊精与钆（III）离子的聚氮杂大环之间的主客体包合物。已对主体进行了取代以优化主客体结合。使用UFF金属力场进行了分子力学计算，以确定取代的适用性，并评估主客体结合能。关于磁共振成像造影剂的改进，已得出有趣的一般性结论；即，已推导出一套合理的方法来改善钆（III）螯合物与环糊精之间的结合，并且一大组取代配合物证明了它们的有效性，为提高磁共振成像的诊断能力打开了新的大门。