title: New designs for MRI contrast agents.
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.
authors.affiliation: REQUIMTE/Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.
authors.forename: P A
authors.initials: PA
authors.lastname: Fernandes
authors.forename: A T P
authors.initials: AT
authors.lastname: Carvalho
authors.forename: A T
authors.initials: AT
authors.lastname: Marques
authors.forename: A L F
authors.initials: AL
authors.lastname: Pereira
authors.forename: A P S
authors.initials: AP
authors.lastname: Madeira
authors.forename: A S P
authors.initials: AS
authors.lastname: Ribeiro
authors.forename: A F R
authors.initials: AF
authors.lastname: Carvalho
authors.forename: E T A
authors.initials: ET
authors.lastname: Ricardo
authors.forename: F J V
authors.initials: FJ
authors.lastname: Pinto
authors.forename: H A
authors.initials: HA
authors.lastname: Santos
authors.forename: H D G
authors.initials: HD
authors.lastname: Mangericão
authors.forename: H M
authors.initials: HM
authors.lastname: Martins
authors.forename: H D B
authors.initials: HD
authors.lastname: Pinto
authors.forename: H R R
authors.initials: HR
authors.lastname: Santos
authors.forename: I S
authors.initials: IS
authors.lastname: Moreira
authors.forename: M J V
authors.initials: MJ
authors.lastname: Azeredo
authors.forename: R P S
authors.initials: RP
authors.lastname: Abreu
authors.forename: R M S
authors.initials: RM
authors.lastname: Oliveira
authors.forename: S F M
authors.initials: SF
authors.lastname: Sousa
authors.forename: R J A M
authors.initials: RJ
authors.lastname: Silva
authors.forename: Z S
authors.initials: ZS
authors.lastname: Mourão
authors.forename: M J
authors.initials: MJ
authors.lastname: Ramos
mesh_terms: 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
chemical_list: D003287:Contrast Media; D003505:Cyclodextrins; D006571:Heterocyclic Compounds; D009942:Organometallic Compounds; D047408:gamma-Cyclodextrins; D005682:Gadolinium; C023792:gamma-cyclodextrin