New designs for MRI contrast agents

J Comput Aided Mol Des. 2003 Jul;17(7):463-73. doi: 10.1023/a:1027347527385.


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.

MeSH terms

  • Contrast Media / chemical synthesis*
  • Contrast Media / chemistry
  • Cyclodextrins
  • Drug Design*
  • Gadolinium
  • Heterocyclic Compounds / chemistry
  • Magnetic Resonance Imaging / methods*
  • Models, Molecular
  • Organometallic Compounds / chemistry
  • Structure-Activity Relationship
  • gamma-Cyclodextrins*


  • Contrast Media
  • Cyclodextrins
  • Heterocyclic Compounds
  • Organometallic Compounds
  • gamma-Cyclodextrins
  • Gadolinium
  • gamma-cyclodextrin