New designs for MRI contrast agents.
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.
Fernandes
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REQUIMTE/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
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D003287:Contrast Media / Q000138:chemical synthesis* / Q000737:chemistry; D003505:Cyclodextrins; D015195:Drug Design; D005682:Gadolinium; D006571:Heterocyclic Compounds / Q000737:chemistry; D008279:Magnetic Resonance Imaging / Q000379:methods*; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry; D013329:Structure-Activity Relationship; D047408:gamma-Cyclodextrins
D003287:Contrast Media; D003505:Cyclodextrins; D006571:Heterocyclic Compounds; D009942:Organometallic Compounds; D047408:gamma-Cyclodextrins; D005682:Gadolinium; C023792:gamma-cyclodextrin