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. Silva; Z. S. Mourão; M. J. Ramos

doi:10.1023/A:1027347527385

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 journal › Article › peer-review

11 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 language	English (US)
Pages (from-to)	463-473
Number of pages	11
Journal	Journal of Computer-Aided Molecular Design
Volume	17
Issue number	7
DOIs	https://doi.org/10.1023/A:1027347527385
State	Published - Jul 2003
Externally published	Yes

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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10.1023/A:1027347527385

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Fernandes, P. A., Carvalho, A. T. P., Marques, A. T., Pereira, A. L. F., Madeira, A. P. S., Ribeiro, A. S. P., Carvalho, A. F. R., Ricardo, E. T. A., Pinto, F. J. V., Santos, H. A., Mangericão, H. D. G., Martins, H. M., Pinto, H. D. B., Santos, H. R. R., Moreira, I. S., Azeredo, M. J. V., Abreu, R. P. S., Oliveira, R. M. S., Sousa, S. F. M., ... Ramos, M. J. (2003). New designs for MRI contrast agents. Journal of Computer-Aided Molecular Design, 17(7), 463-473. https://doi.org/10.1023/A:1027347527385

Fernandes, PA, Carvalho, ATP, Marques, AT, Pereira, ALF, Madeira, APS, Ribeiro, ASP, Carvalho, AFR, Ricardo, ETA, Pinto, FJV, Santos, HA, Mangericão, HDG, Martins, HM, Pinto, HDB, Santos, HRR, Moreira, IS, Azeredo, MJV, Abreu, RPS, Oliveira, RMS, Sousa, SFM, Silva, RJAM, Mourão, ZS & Ramos, MJ 2003, 'New designs for MRI contrast agents', Journal of Computer-Aided Molecular Design, vol. 17, no. 7, pp. 463-473. https://doi.org/10.1023/A:1027347527385

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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.",

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author = "Fernandes, {P. A.} and Carvalho, {A. T.P.} and Marques, {A. T.} and Pereira, {A. L.F.} and Madeira, {A. P.S.} and Ribeiro, {A. S.P.} and Carvalho, {A. F.R.} and Ricardo, {E. T.A.} and Pinto, {F. J.V.} and Santos, {H. A.} and Mangeric{\~a}o, {H. D.G.} and Martins, {H. M.} and Pinto, {H. D.B.} and Santos, {H. R.R.} and Moreira, {I. S.} and Azeredo, {M. J.V.} and Abreu, {R. P.S.} and Oliveira, {R. M.S.} and Sousa, {S. F.M.} and Silva, {R. J.A.M.} and Mour{\~a}o, {Z. S.} and Ramos, {M. J.}",

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AU - Carvalho, A. T.P.

AU - Marques, A. T.

AU - Pereira, A. L.F.

AU - Madeira, A. P.S.

AU - Ribeiro, A. S.P.

AU - Carvalho, A. F.R.

AU - Ricardo, E. T.A.

AU - Pinto, F. J.V.

AU - Santos, H. A.

AU - Mangericão, H. D.G.

AU - Martins, H. M.

AU - Pinto, H. D.B.

AU - Santos, H. R.R.

AU - Moreira, I. S.

AU - Azeredo, M. J.V.

AU - Abreu, R. P.S.

AU - Oliveira, R. M.S.

AU - Sousa, S. F.M.

AU - Silva, R. J.A.M.

AU - Mourão, Z. S.

AU - Ramos, M. J.

PY - 2003/7

Y1 - 2003/7

N2 - 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.

AB - 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.

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New designs for MRI contrast agents

Abstract

Keywords

ASJC Scopus subject areas

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