| Literature DB >> 14677640 |
P A Fernandes1, A T P Carvalho, A T Marques, A L F Pereira, A P S Madeira, A S P Ribeiro, A F R Carvalho, E T A Ricardo, F J V Pinto, H A Santos, H D G Mangericão, H M Martins, H D B Pinto, H R R Santos, I S Moreira, M J V Azeredo, R P S Abreu, R M S Oliveira, S F M Sousa, R J A M Silva, Z S Mourão, M J Ramos.
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.Entities:
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Year: 2003 PMID： 14677640 DOI： 10.1023/a:1027347527385
Source DB: PubMed Journal: J Comput Aided Mol Des ISSN： 0920-654X Impact factor: 3.686