Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes

Detalhes bibliográficos
Autor(a) principal: Rodrigues, Nailton Martins
Data de Publicação: 2013
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional da UFS
Texto Completo: https://ri.ufs.br/handle/riufs/6106
Resumo: Releases on literature involving MOFs (Metal Organic Framework), has undergone significant growth on last years, Although applications using theoretical methods with these structures are still scant. The present work initially evaluated the predictive ability of the MOFs structures in the solid phase through the semiempirical AM1, PM3 and PM6 methods. We considered 82 different coordination networks composed of 26 different metal centers, drawn from articles published in the last five years. With relation to MOFs formed by metals (Al, Zn, Hg, Pb, Ba, Mn, Fe, Co, Ni, Cu, Y, Ag, Cd, Sr, Ga, Mg) the results suggest that the PM6 method is the most accurate results in close agreement with the respective experimental structures. Regarding MOFs that consist of trivalent lanthanide ions, our results suggest that the use of Sparkle/PM3 model premises the solid phase calculation of MOFs of various types with high accuracy. The use of semiempirical method is justified by the fact that MOFs are structures whose unit cell usually has more than 100 atoms, which makes the method the most ideal for their application in this study. As is known the use of semiempirical methods shows good results and requires a littler computational cost when compared with DFT (Density Functional Theory) and HF (Hartree-Fock) methodologies. Based on these results, it was found that the Sparkle/PM6 semiempirical method is the most suitable for studying the chemical interactions between the drug Doxorubicin and ZIF-8 MOF, when this one is used as Doxorubicin carrier. The teoric results suggest that occurs adsorption of the drug with the surface of ZIF-8 and docking study provided five different interactions by adsorption. The studies comparing different Sparkle models considering calculations at solid phase and vacuum indicated the solid phase calculation as the most appropriate for this type of study, and the Sparkle/PM3 method stood out as the most efficient for this purpose. The simulation of the structure with variation in temperature resulted in convincing luminescence data with those obtained experimentally. The MOF named EuMell1, was the used in these studies
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spelling Rodrigues, Nailton Martinshttp://lattes.cnpq.br/9039283386176018Freire, Ricardo Oliveirahttp://lattes.cnpq.br/93615722596971222017-09-27T13:57:44Z2017-09-27T13:57:44Z2013-03-01https://ri.ufs.br/handle/riufs/6106Releases on literature involving MOFs (Metal Organic Framework), has undergone significant growth on last years, Although applications using theoretical methods with these structures are still scant. The present work initially evaluated the predictive ability of the MOFs structures in the solid phase through the semiempirical AM1, PM3 and PM6 methods. We considered 82 different coordination networks composed of 26 different metal centers, drawn from articles published in the last five years. With relation to MOFs formed by metals (Al, Zn, Hg, Pb, Ba, Mn, Fe, Co, Ni, Cu, Y, Ag, Cd, Sr, Ga, Mg) the results suggest that the PM6 method is the most accurate results in close agreement with the respective experimental structures. Regarding MOFs that consist of trivalent lanthanide ions, our results suggest that the use of Sparkle/PM3 model premises the solid phase calculation of MOFs of various types with high accuracy. The use of semiempirical method is justified by the fact that MOFs are structures whose unit cell usually has more than 100 atoms, which makes the method the most ideal for their application in this study. As is known the use of semiempirical methods shows good results and requires a littler computational cost when compared with DFT (Density Functional Theory) and HF (Hartree-Fock) methodologies. Based on these results, it was found that the Sparkle/PM6 semiempirical method is the most suitable for studying the chemical interactions between the drug Doxorubicin and ZIF-8 MOF, when this one is used as Doxorubicin carrier. The teoric results suggest that occurs adsorption of the drug with the surface of ZIF-8 and docking study provided five different interactions by adsorption. The studies comparing different Sparkle models considering calculations at solid phase and vacuum indicated the solid phase calculation as the most appropriate for this type of study, and the Sparkle/PM3 method stood out as the most efficient for this purpose. The simulation of the structure with variation in temperature resulted in convincing luminescence data with those obtained experimentally. The MOF named EuMell1, was the used in these studiesRelatos na literatura envolvendo asMOFs (Metal Orgânic Framework), têmaumentado consideravelmente nos últimos anos, no entanto, trabalhos envolvendo métodos teóricos computacionais com estas estruturas ainda são escassos. O presente trabalho inicialmente avalia a capacidade de predição das estruturas em fase sólida de MOFs através dos métodos semiempíricos AM1, PM3 e PM6. Foram consideradas 82 diferentes redes de coordenação compostas por 26 diferentes centros metálicos, retiradas de artigos publicados nos últimos cinco anos. Com relação às MOFs formadas pelos metais (Al, Zn, Hg, Pb, Ba, Mn, Fe, Co, Ni, Cu, Y, Ag, Cd, Sr, Ga, Mg) os resultados obtidos sugerem que o método PM6 mostrou-se o mais exato apresentando resultados em grande concordância com as respectivas estruturas experimentais. Com relação às MOFs compostas por íons lantanídeos trivalentes os resultados obtidos sugerem que a utilização do modelo Sparkle/PM3 permite o cálculo em fase sólida de MOFs dos mais variados tipos com elevada exatidão. O uso do método semiempírico se justifica pelo fato das MOFs serem estruturas cuja célula unitária geralmente possui mais que 100 átomos, o que torna o método o mais ideal para sua aplicação neste estudo, pois o uso dos métodos semiempíricos apresentam bons resultados e requerem menores custo computacional quando comparado com as metodologias DFT (Teoria do Funcional da Densidade) e HF( Hartree-Fock)). Com base nos resultados obtidos com as otimizações, constatou-se que o método semiempírico Sparkle/PM6 é omais indicado para estudar as interações entre o fármaco Doxorrubicina e a MOF ZIF-8, quando esta é utilizada como veículo carreador da Doxorrubicina. Os resultados teóricos sugerem que ocorre a adsorção do fármaco com a superfície da ZIF-8 e o estudo de docking forneceu cinco possibilidades de interação via adsorção. Os estudos de comparação entre os diferentes modelos Sparkle considerando cálculos em fase sólida e no vácuo indicaram o cálculo em fase sólida como o mais indicado paraotimização estrutural desse tipo de sistema, e o método Sparkle/PM3 se sobressaiu como o mais eficiente para este fim. O cálculo da estrutura com simulação da variação de temperatura, resultou em dados luminescentes em grande acordo com os valores obtidas experimentalmente. A MOF denominada deEuMell 1, foi a utilizada nestes estudos.application/pdfporQuímica quânticaSimulação (Computadores)LuminescênciaRedes metal-orgânicasCarreadores de fármacosComputer simulationQuantum chemistryCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICAUso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisPós-Graduação em Químicainfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSORIGINALNAILTON_MARINS_RODRIGUES.pdfapplication/pdf3640852https://ri.ufs.br/jspui/bitstream/riufs/6106/1/NAILTON_MARINS_RODRIGUES.pdfff6285bc82b9e78c1ee35cd540c8e967MD51TEXTNAILTON_MARINS_RODRIGUES.pdf.txtNAILTON_MARINS_RODRIGUES.pdf.txtExtracted texttext/plain212599https://ri.ufs.br/jspui/bitstream/riufs/6106/2/NAILTON_MARINS_RODRIGUES.pdf.txtdacdc193047d21992fe0c448d572cdc5MD52THUMBNAILNAILTON_MARINS_RODRIGUES.pdf.jpgNAILTON_MARINS_RODRIGUES.pdf.jpgGenerated Thumbnailimage/jpeg1785https://ri.ufs.br/jspui/bitstream/riufs/6106/3/NAILTON_MARINS_RODRIGUES.pdf.jpg449acb374e8018b781b6388e4fdda5afMD53riufs/61062018-01-16 20:04:17.132oai:ufs.br:riufs/6106Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2018-01-16T23:04:17Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false
dc.title.por.fl_str_mv Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
title Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
spellingShingle Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
Rodrigues, Nailton Martins
Química quântica
Simulação (Computadores)
Luminescência
Redes metal-orgânicas
Carreadores de fármacos
Computer simulation
Quantum chemistry
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
title_short Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
title_full Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
title_fullStr Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
title_full_unstemmed Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
title_sort Uso de métodos semiempíricos para o estudo da aplicação de redes híbridas de coordenação como carreadores de fármacos e dispositivos luminescentes
author Rodrigues, Nailton Martins
author_facet Rodrigues, Nailton Martins
author_role author
dc.contributor.author.fl_str_mv Rodrigues, Nailton Martins
dc.contributor.advisor1Lattes.fl_str_mv http://lattes.cnpq.br/9039283386176018
dc.contributor.advisor1.fl_str_mv Freire, Ricardo Oliveira
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/9361572259697122
contributor_str_mv Freire, Ricardo Oliveira
dc.subject.por.fl_str_mv Química quântica
Simulação (Computadores)
Luminescência
Redes metal-orgânicas
Carreadores de fármacos
topic Química quântica
Simulação (Computadores)
Luminescência
Redes metal-orgânicas
Carreadores de fármacos
Computer simulation
Quantum chemistry
CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
dc.subject.eng.fl_str_mv Computer simulation
Quantum chemistry
dc.subject.cnpq.fl_str_mv CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA
description Releases on literature involving MOFs (Metal Organic Framework), has undergone significant growth on last years, Although applications using theoretical methods with these structures are still scant. The present work initially evaluated the predictive ability of the MOFs structures in the solid phase through the semiempirical AM1, PM3 and PM6 methods. We considered 82 different coordination networks composed of 26 different metal centers, drawn from articles published in the last five years. With relation to MOFs formed by metals (Al, Zn, Hg, Pb, Ba, Mn, Fe, Co, Ni, Cu, Y, Ag, Cd, Sr, Ga, Mg) the results suggest that the PM6 method is the most accurate results in close agreement with the respective experimental structures. Regarding MOFs that consist of trivalent lanthanide ions, our results suggest that the use of Sparkle/PM3 model premises the solid phase calculation of MOFs of various types with high accuracy. The use of semiempirical method is justified by the fact that MOFs are structures whose unit cell usually has more than 100 atoms, which makes the method the most ideal for their application in this study. As is known the use of semiempirical methods shows good results and requires a littler computational cost when compared with DFT (Density Functional Theory) and HF (Hartree-Fock) methodologies. Based on these results, it was found that the Sparkle/PM6 semiempirical method is the most suitable for studying the chemical interactions between the drug Doxorubicin and ZIF-8 MOF, when this one is used as Doxorubicin carrier. The teoric results suggest that occurs adsorption of the drug with the surface of ZIF-8 and docking study provided five different interactions by adsorption. The studies comparing different Sparkle models considering calculations at solid phase and vacuum indicated the solid phase calculation as the most appropriate for this type of study, and the Sparkle/PM3 method stood out as the most efficient for this purpose. The simulation of the structure with variation in temperature resulted in convincing luminescence data with those obtained experimentally. The MOF named EuMell1, was the used in these studies
publishDate 2013
dc.date.issued.fl_str_mv 2013-03-01
dc.date.accessioned.fl_str_mv 2017-09-27T13:57:44Z
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