ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Repositório Institucional Universidade Franciscana |
Texto Completo: | http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/541 |
Resumo: | The use of C60 fullerenes, functionalized or in pristine form, as chemical and biological sensors has become a large field of study and application High stability and low chemical reactivity of these nanostructures provide some difficulties in studying the chemical and physical properties. These difficulties can be overcome through the functionalization process. The purpose of this work is to evaluate through abs initio calculations the structural and electronic properties of the temozolamide molecule interacting with functionalized fullerenes. This drug is very important for the treatment of brain tumors. This study is based on the density functional theory, using the SIESTA computational code. First of all, it was evaluated the isolated functionalized fullerenes behavior, as well as the temozolamide molecule. Subsequently, it was studied the interaction of functionalized fullerenes with temozolamide in order to understand the energetic and structural properties of these structures to support the use of these nanomaterials in future biomedical applications. From the results it is possible to observe the depending on the studied configuration, the binding energy values are not the same. It was found a weak interaction for all functionalized C60 interacting with temozolamide through physical adsorption, with values between 0.43 eV and 1.02 eV for all stable configurations. An interaction through physical adsorption was also observed for themozolamide with pristine fullerenes, with energy value of 0.23 eV. Despite some high energy values, the distance in the interaction between the nearest atoms of the nanostructure and temozolomide does not represent chemical bonds. The interaction of the temozolamide drug with fullerenes is important for the future development of central nervous system nanodrugs improving the performance and slowing the elimination of the drug by the body. |
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Silva, Ivana Zanella daMachado, Fernando MachadoRech, Virginia CieloVendrame, Laura Fernanda Osmari2018-08-16T20:05:43Z2015-03-31Vendrame, Laura Fernanda Osmari. ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA. 2015. 90f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS .http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/541The use of C60 fullerenes, functionalized or in pristine form, as chemical and biological sensors has become a large field of study and application High stability and low chemical reactivity of these nanostructures provide some difficulties in studying the chemical and physical properties. These difficulties can be overcome through the functionalization process. The purpose of this work is to evaluate through abs initio calculations the structural and electronic properties of the temozolamide molecule interacting with functionalized fullerenes. This drug is very important for the treatment of brain tumors. This study is based on the density functional theory, using the SIESTA computational code. First of all, it was evaluated the isolated functionalized fullerenes behavior, as well as the temozolamide molecule. Subsequently, it was studied the interaction of functionalized fullerenes with temozolamide in order to understand the energetic and structural properties of these structures to support the use of these nanomaterials in future biomedical applications. From the results it is possible to observe the depending on the studied configuration, the binding energy values are not the same. It was found a weak interaction for all functionalized C60 interacting with temozolamide through physical adsorption, with values between 0.43 eV and 1.02 eV for all stable configurations. An interaction through physical adsorption was also observed for themozolamide with pristine fullerenes, with energy value of 0.23 eV. Despite some high energy values, the distance in the interaction between the nearest atoms of the nanostructure and temozolomide does not represent chemical bonds. The interaction of the temozolamide drug with fullerenes is important for the future development of central nervous system nanodrugs improving the performance and slowing the elimination of the drug by the body.O uso de fulerenos C60, funcionalizados ou na forma pura, como carreadores de fármacos tem se tornado um grande campo de estudo e aplicação. A alta estabilidade e baixa reatividade química destas nanoestruturas trazem algumas dificuldades de manipulação no estudo de suas propriedades químicas e físicas. Estas dificuldades podem ser superadas através do processo de funcionalização. O objetivo deste trabalho é avaliar, por meio de cálculos ab initio as propriedades estruturais e eletrônicas da molécula de temozolamida interagindo com fulerenos puros e funcionalizados. A temozolamida é um medicamento muito importante no tratamento de tumores cerebrais. Este estudo é baseado na teoria do funcional da densidade, utilizando o código computacional SIESTA. Primeiramente, estudamos os fulerenos funcionalizados isolados, bem como a molécula de temozolamida. Posteriormente, estudamos a interação do fulereno puro e funcionalizado, com a temozolamida a fim de compreender suas propriedades energéticas e estruturais. A partir dos resultados é possível observar que, dependendo da configuração estudada, os valores de energia de ligação não são os mesmos. Obtivemos uma interação fraca para todos os C60 funcionalizados interagindo com a temozolamida via adsorção física, com valores entre 0,43 eV e 1,02 eV para as configurações mais estáveis. Uma interação via adsorção física tambem foi observada para a interação da temozolamida com fulerenos puros, com energia de 0,23 eV Apesar de alguns valores altos de energia, a distância na interação entre os átomos mais próximos entre a nanoestrutura e a temozolamida e a baixa transferência de carga, não representam características de ligações covalentes. A interação da temozolamida com fulerenos, através da funcionalização, neste estudo, é importante para contribuir com o futuro desenvolvimento de nanomedicamentos do sistema nervoso central melhorando o desempenho e reatardando a eliminação do medicamento pelo organismo.Submitted by MARCIA ROVADOSCHI (marciar@unifra.br) on 2018-08-16T20:05:43Z No. of bitstreams: 2 Dissertação_LauraFernandaOsmariVendrame.pdf: 3061643 bytes, checksum: d06cb3bc35f9d2bedf0c39b9c8e35276 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)Made available in DSpace on 2018-08-16T20:05:43Z (GMT). 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dc.title.por.fl_str_mv |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
title |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
spellingShingle |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA Vendrame, Laura Fernanda Osmari Ab initio, Tempo de eliminação, Entrega de fármacos, Anticâncer, SIESTA. Ab Initio, clearing time, Fullerene, Drug Delivery, Anticâncer, SIESTA Biociências e Nanomateriais |
title_short |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
title_full |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
title_fullStr |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
title_full_unstemmed |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
title_sort |
ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA |
author |
Vendrame, Laura Fernanda Osmari |
author_facet |
Vendrame, Laura Fernanda Osmari |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Silva, Ivana Zanella da |
dc.contributor.referee1.fl_str_mv |
Machado, Fernando Machado |
dc.contributor.referee2.fl_str_mv |
Rech, Virginia Cielo |
dc.contributor.author.fl_str_mv |
Vendrame, Laura Fernanda Osmari |
contributor_str_mv |
Silva, Ivana Zanella da Machado, Fernando Machado Rech, Virginia Cielo |
dc.subject.por.fl_str_mv |
Ab initio, Tempo de eliminação, Entrega de fármacos, Anticâncer, SIESTA. |
topic |
Ab initio, Tempo de eliminação, Entrega de fármacos, Anticâncer, SIESTA. Ab Initio, clearing time, Fullerene, Drug Delivery, Anticâncer, SIESTA Biociências e Nanomateriais |
dc.subject.eng.fl_str_mv |
Ab Initio, clearing time, Fullerene, Drug Delivery, Anticâncer, SIESTA |
dc.subject.cnpq.fl_str_mv |
Biociências e Nanomateriais |
description |
The use of C60 fullerenes, functionalized or in pristine form, as chemical and biological sensors has become a large field of study and application High stability and low chemical reactivity of these nanostructures provide some difficulties in studying the chemical and physical properties. These difficulties can be overcome through the functionalization process. The purpose of this work is to evaluate through abs initio calculations the structural and electronic properties of the temozolamide molecule interacting with functionalized fullerenes. This drug is very important for the treatment of brain tumors. This study is based on the density functional theory, using the SIESTA computational code. First of all, it was evaluated the isolated functionalized fullerenes behavior, as well as the temozolamide molecule. Subsequently, it was studied the interaction of functionalized fullerenes with temozolamide in order to understand the energetic and structural properties of these structures to support the use of these nanomaterials in future biomedical applications. From the results it is possible to observe the depending on the studied configuration, the binding energy values are not the same. It was found a weak interaction for all functionalized C60 interacting with temozolamide through physical adsorption, with values between 0.43 eV and 1.02 eV for all stable configurations. An interaction through physical adsorption was also observed for themozolamide with pristine fullerenes, with energy value of 0.23 eV. Despite some high energy values, the distance in the interaction between the nearest atoms of the nanostructure and temozolomide does not represent chemical bonds. The interaction of the temozolamide drug with fullerenes is important for the future development of central nervous system nanodrugs improving the performance and slowing the elimination of the drug by the body. |
publishDate |
2015 |
dc.date.issued.fl_str_mv |
2015-03-31 |
dc.date.accessioned.fl_str_mv |
2018-08-16T20:05:43Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
Vendrame, Laura Fernanda Osmari. ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA. 2015. 90f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS . |
dc.identifier.uri.fl_str_mv |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/541 |
identifier_str_mv |
Vendrame, Laura Fernanda Osmari. ESTUDO TEÓRICO DE FULERENOS FUNCIONALIZADOS INTERAGINDO COM TEMOZOLAMIDA. 2015. 90f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS . |
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http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/541 |
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por |
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por |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by-nc-nd/4.0/ |
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openAccess |
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Centro Universitário Franciscano |
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Programa de Pós-Graduação em Nanociências |
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UNIFRA |
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Brasil |
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Biociências e Nanomateriais |
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Centro Universitário Franciscano |
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