New designs for MRI contrast agents

被引：9

作者：

Fernandes, PA ^{[1
]}

Carvalho, ATP ^{[1
]}

Marques, AT ^{[1
]}

Pereira, ALF ^{[1
]}

Madeira, APS ^{[1
]}

Ribeiro, ASP ^{[1
]}

Carvalho, AFR ^{[1
]}

Ricardo, ETA ^{[1
]}

Pinto, FJV ^{[1
]}

Santos, HA ^{[1
]}

Mangericao, HDG ^{[1
]}

Martins, HM ^{[1
]}

Pinto, HDB ^{[1
]}

Santos, HRR ^{[1
]}

Moreira, IS ^{[1
]}

Azeredo, MJV ^{[1
]}

Abreu, RPS ^{[1
]}

Oliveira, RMS ^{[1
]}

Sousa, SFM ^{[1
]}

Silva, RJAM ^{[1
]}

Mourao, ZS ^{[1
]}

Ramos, MJ ^{[1
]}

机构：

[1] Univ Porto, Fac Ciencias, Dept Quim, REQUIMTE, P-4169007 Oporto, Portugal

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2003年 / 17卷 / 07期

关键词：

cyclodextrin; gadolinium; molecular mechanics; magnetic resonance imaging; contrast agent;

D O I：

10.1023/A:1027347527385

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：463 / 473

页数：11

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