New designs for MRI contrast agents

P. A. Fernandes, 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. SilvaZ. S. Mourão, M. J. Ramos

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)463-473
Number of pages11
JournalJournal of Computer-Aided Molecular Design
Volume17
Issue number7
DOIs
StatePublished - Jul 2003
Externally publishedYes

Keywords

  • Contrast agent
  • Cyclodextrin
  • Gadolinium
  • Magnetic resonance imaging
  • Molecular mechanics

ASJC Scopus subject areas

  • Drug Discovery
  • Computer Science Applications
  • Physical and Theoretical Chemistry

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