CUED Publications database

New designs for MRI contrast agents

Fernandes, PA and Carvalho, ATP and Marques, AT and Pereira, ALF and Madeira, APS and Ribeiro, ASP and Carvalho, AFR and Ricardo, ETA and Pinto, FJV and Santos, HA and Mangericão, HDG and Martins, HM and Pinto, HDB and Santos, HRR and Moreira, IS and Azeredo, MJV and Abreu, RPS and Oliveira, RMS and Sousa, SFM and Silva, RJAM and Mourão, ZS and Ramos, MJ (2003) New designs for MRI contrast agents. Journal of Computer-Aided Molecular Design, 17. pp. 463-473. ISSN 0920-654X

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New designs for Magnetic Resonance Imaging contrast agents are presented. Essentially, they all are host-guest inclusion complexes between γ-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.

Item Type: Article
Uncontrolled Keywords: Contrast Media Cyclodextrins Drug Design Gadolinium Heterocyclic Compounds Magnetic Resonance Imaging Models, Molecular Organometallic Compounds Structure-Activity Relationship gamma-Cyclodextrins
Divisions: Div D > Geotechnical and Environmental
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:41
Last Modified: 04 Aug 2020 13:40
DOI: 10.1023/A:1027347527385