New designs for MRI contrast agents

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Fernandes, PA (Author) FCUP; Carvalho, ATP (Author) Other; Marques, AT (Author) Other; Pereira, ALF (Author) Other; Madeira, APS (Author) Other; Ribeiro, ASP (Author) Other; Carvalho, AFR (Author) Other; Ricardo, ETA (Author) Other; Pinto, FJV (Author) Other; Santos, HA (Author) Other; Mangericao, HDG (Author) Other; Martins, HM (Author) Other; Pinto, HDB (Author) Other; Santos, HRR (Author) Other; Moreira, IS (Author) Other; Azeredo, MJV (Author) Other; Abreu, RPS (Author) Other; Oliveira, RMS (Author) Other; Sousa, SFM (Author) Other; Silva, RJAM (Author) Other; Mourao, ZS (Author) Other; Ramos, MJ (Author) FCUP

Journal

Title: Journal of Computer-Aided Molecular Design

Vol. 17

Pages: 463-473

ISSN: 0920-654X

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 10 Citations

Scopus - 11 Citations

Scientific classification

FOS: Natural sciences > Computer and information sciences

Other information

Authenticus ID: P-000-G3V

DOI: 10.1023/a:1027347527385

Abstract (EN): New designs for Magnetic Resonance Imaging contrast agents are presented. Essentially, they all are host-guest inclusion complexes between. gamma-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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11