Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFLA |
Texto Completo: | http://repositorio.ufla.br/jspui/handle/1/46675 |
Resumo: | Cancer is a serious disease that afflicts and worries much of the population, which significantly affects all ages and socio-economic groups and one reason is the great difficulty of the initial diagnostic phase. Thus, magnetic resonance imaging (MRI) is an effective technique for detecting cancer (especially breast cancer), however, for a better visualization of the tissues it is necessary to use the Contrast Agents (CAs), which are paramagnetic compounds capable of increasing the longitudinal and transverse relaxation times (T1 and T2) of water molecules. The CAs are important to increase the rate of relaxation of water protons, the most commonly used CAs are Gd3+ complexes. Thus, in this work we propose two new hybridizing contrast agent, d-FeOOH(100).[Gd(DTPA)(H2O)]2- and δ-FeOOH (100).[Gd(DTPA-BMA)(H2O)], both compounds are capable of increasing both relaxation times T1 and T2. Theoretical results show that the hybrid compound considerably increases the hyperfine coupling constants 1H and 17O of water molecules. In this way, our results show that both hybrid compounds can be used as new contrast agents, thus replacing Gd3+ complexes. |
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Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRIMagnetic resonance imagingHybrid compoundsContrast agentsGadoliniumInteractions hyperfineImagem de ressonância magnéticaCompostos híbridosAgentes de contrasteGadolínioInterações hiperfinasCancer is a serious disease that afflicts and worries much of the population, which significantly affects all ages and socio-economic groups and one reason is the great difficulty of the initial diagnostic phase. Thus, magnetic resonance imaging (MRI) is an effective technique for detecting cancer (especially breast cancer), however, for a better visualization of the tissues it is necessary to use the Contrast Agents (CAs), which are paramagnetic compounds capable of increasing the longitudinal and transverse relaxation times (T1 and T2) of water molecules. The CAs are important to increase the rate of relaxation of water protons, the most commonly used CAs are Gd3+ complexes. Thus, in this work we propose two new hybridizing contrast agent, d-FeOOH(100).[Gd(DTPA)(H2O)]2- and δ-FeOOH (100).[Gd(DTPA-BMA)(H2O)], both compounds are capable of increasing both relaxation times T1 and T2. Theoretical results show that the hybrid compound considerably increases the hyperfine coupling constants 1H and 17O of water molecules. In this way, our results show that both hybrid compounds can be used as new contrast agents, thus replacing Gd3+ complexes.Universidade Estadual Paulista2021-07-07T16:33:38Z2021-07-07T16:33:38Z2020info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfGONÇALVES, M. A.; RAMALHO, T. C. Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI. Eclética Química Journal, Araraquara, v. 45, n. 4, p. 12-20, 2020.http://repositorio.ufla.br/jspui/handle/1/46675Eclética Química Journalreponame:Repositório Institucional da UFLAinstname:Universidade Federal de Lavras (UFLA)instacron:UFLAAttribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessGonçalves, Mateus AquinoRamalho, Teodorico Castroeng2021-07-07T16:33:38Zoai:localhost:1/46675Repositório InstitucionalPUBhttp://repositorio.ufla.br/oai/requestnivaldo@ufla.br || repositorio.biblioteca@ufla.bropendoar:2021-07-07T16:33:38Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA)false |
dc.title.none.fl_str_mv |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
title |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
spellingShingle |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI Gonçalves, Mateus Aquino Magnetic resonance imaging Hybrid compounds Contrast agents Gadolinium Interactions hyperfine Imagem de ressonância magnética Compostos híbridos Agentes de contraste Gadolínio Interações hiperfinas |
title_short |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
title_full |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
title_fullStr |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
title_full_unstemmed |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
title_sort |
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI |
author |
Gonçalves, Mateus Aquino |
author_facet |
Gonçalves, Mateus Aquino Ramalho, Teodorico Castro |
author_role |
author |
author2 |
Ramalho, Teodorico Castro |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Gonçalves, Mateus Aquino Ramalho, Teodorico Castro |
dc.subject.por.fl_str_mv |
Magnetic resonance imaging Hybrid compounds Contrast agents Gadolinium Interactions hyperfine Imagem de ressonância magnética Compostos híbridos Agentes de contraste Gadolínio Interações hiperfinas |
topic |
Magnetic resonance imaging Hybrid compounds Contrast agents Gadolinium Interactions hyperfine Imagem de ressonância magnética Compostos híbridos Agentes de contraste Gadolínio Interações hiperfinas |
description |
Cancer is a serious disease that afflicts and worries much of the population, which significantly affects all ages and socio-economic groups and one reason is the great difficulty of the initial diagnostic phase. Thus, magnetic resonance imaging (MRI) is an effective technique for detecting cancer (especially breast cancer), however, for a better visualization of the tissues it is necessary to use the Contrast Agents (CAs), which are paramagnetic compounds capable of increasing the longitudinal and transverse relaxation times (T1 and T2) of water molecules. The CAs are important to increase the rate of relaxation of water protons, the most commonly used CAs are Gd3+ complexes. Thus, in this work we propose two new hybridizing contrast agent, d-FeOOH(100).[Gd(DTPA)(H2O)]2- and δ-FeOOH (100).[Gd(DTPA-BMA)(H2O)], both compounds are capable of increasing both relaxation times T1 and T2. Theoretical results show that the hybrid compound considerably increases the hyperfine coupling constants 1H and 17O of water molecules. In this way, our results show that both hybrid compounds can be used as new contrast agents, thus replacing Gd3+ complexes. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020 2021-07-07T16:33:38Z 2021-07-07T16:33:38Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
GONÇALVES, M. A.; RAMALHO, T. C. Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI. Eclética Química Journal, Araraquara, v. 45, n. 4, p. 12-20, 2020. http://repositorio.ufla.br/jspui/handle/1/46675 |
identifier_str_mv |
GONÇALVES, M. A.; RAMALHO, T. C. Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: a theoretical study of hyperfine inter-actions for CAs in MRI. Eclética Química Journal, Araraquara, v. 45, n. 4, p. 12-20, 2020. |
url |
http://repositorio.ufla.br/jspui/handle/1/46675 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess |
rights_invalid_str_mv |
Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Estadual Paulista |
publisher.none.fl_str_mv |
Universidade Estadual Paulista |
dc.source.none.fl_str_mv |
Eclética Química Journal reponame:Repositório Institucional da UFLA instname:Universidade Federal de Lavras (UFLA) instacron:UFLA |
instname_str |
Universidade Federal de Lavras (UFLA) |
instacron_str |
UFLA |
institution |
UFLA |
reponame_str |
Repositório Institucional da UFLA |
collection |
Repositório Institucional da UFLA |
repository.name.fl_str_mv |
Repositório Institucional da UFLA - Universidade Federal de Lavras (UFLA) |
repository.mail.fl_str_mv |
nivaldo@ufla.br || repositorio.biblioteca@ufla.br |
_version_ |
1807835094793060352 |