GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR
Autor(a) principal: | |
---|---|
Data de Publicação: | 2014 |
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/531 |
Resumo: | In this work we examined theoretically via computer simulation of first principles, the interaction of graphene with the molecules of resveratrol and quercetin. To do this, use the Density Functional Theory and the pseudopotential method as implemented in the SIESTA computer code. Resveratrol is an antioxidant drug and several studies have highlighted and proven the benefits of resveratrol health. This has been shown flavonoid chemopreventive, antioxidant, antiplatelet, antifungal, anti-inflammatory, cardioprotective, among others. Quercetin is the main flavonoid present in the human diet and its therapeutic properties have been studied in recent decades, highlighting the potential antioxidant, anticarcinogenic and its protective effects on renal, cardiovascular and hepatic systems, and also has antimicrobial activity. However, these two drugs are very unstable. In this regard, the main motivation is to use graphene with these two drug molecules to overcome the instability of the same, because of the properties of graphene Its primary is exactly be electrochemically stable. Our results show that the most stable configuration for the binding energy of quercetin with graphene was 0.93 eV and resveratrol value found for the binding energy was 0.53 eV indicating the occurrence of weak interaction through physical adsorption. Analyzing the band structure of the interacting systems, we found that no significant changes occur in the electronic properties compared to pure graphene. The stability of the molecules was improved due to charge transfer and the decrease of the total energy of the molecules. |
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Santos, Cláudia Lange dosLara, Ivi ValentiniRech, Virginia CieloHartmann, Julio Henrique2018-08-16T19:25:26Z2014-11-28Hartmann, Julio Henrique. GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR. 2014. 74f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS .http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/531In this work we examined theoretically via computer simulation of first principles, the interaction of graphene with the molecules of resveratrol and quercetin. To do this, use the Density Functional Theory and the pseudopotential method as implemented in the SIESTA computer code. Resveratrol is an antioxidant drug and several studies have highlighted and proven the benefits of resveratrol health. This has been shown flavonoid chemopreventive, antioxidant, antiplatelet, antifungal, anti-inflammatory, cardioprotective, among others. Quercetin is the main flavonoid present in the human diet and its therapeutic properties have been studied in recent decades, highlighting the potential antioxidant, anticarcinogenic and its protective effects on renal, cardiovascular and hepatic systems, and also has antimicrobial activity. However, these two drugs are very unstable. In this regard, the main motivation is to use graphene with these two drug molecules to overcome the instability of the same, because of the properties of graphene Its primary is exactly be electrochemically stable. Our results show that the most stable configuration for the binding energy of quercetin with graphene was 0.93 eV and resveratrol value found for the binding energy was 0.53 eV indicating the occurrence of weak interaction through physical adsorption. Analyzing the band structure of the interacting systems, we found that no significant changes occur in the electronic properties compared to pure graphene. The stability of the molecules was improved due to charge transfer and the decrease of the total energy of the molecules.Neste trabalho analisamos, teoricamente, via simulação computacional de primeiros princípios, a interação do grafeno com as moléculas de resveratrol e quercetina. Para isso, utilizamos a Teoria do Funcional da Densidade e o método de pseudopotenciais conforme implementados no código computacional SIESTA. O resveratrol é um fármaco antioxidante e vários estudos têm destacado e comprovado os benefícios do resveratrol à saúde. Este flavonóide tem demonstrado propriedades quimiopreventivas, antioxidantes, antiplaquetárias, antifúngicas, anti-inflamatórias, cardioprotetoras, entre outras. A quercetina é o principal flavonóide presente na dieta humana e suas propriedades terapêuticas têm sido estudadas nas últimas décadas, destacando-se o potencial antioxidante, anticarcinogênico e seus efeitos protetores aos sistemas renal, cardiovascular e hepático, sendo que possui também atividade antimicrobiana. Entretanto, estes dois fármacos são bastante instáveis. Neste sentido, a principal motivação do trabalho é utilizar o grafeno com estas duas moléculas de fármacos para suprir a instabilidade das mesmas, pois uma das propriedades precípuas do grafeno é justamente ser eletroquimicamente estável. Nossos resultados mostram que para as configurações mais estáveis, a energia de ligação da quercetina com o grafeno foi de 0,93 eV e para o resveratrol o valor encontrado para a energia de ligação foi de 0,53 eV indicando a ocorrência de interação fraca por meio de adsorção física. Analisando a estrutura de bandas dos sistemas interagentes, observamos que não ocorrem alterações significativas nas propriedades eletrônicas quando comparadas com o grafeno puro. Em relação à estabilidade das moléculas houve uma melhora devido à transferência de carga, à diminuição da energia total das moléculas e ao fato de que não houve alteração significativa na geometria dos sistemas.Submitted by MARCIA ROVADOSCHI (marciar@unifra.br) on 2018-08-16T19:25:26Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertacao_JulioHenriqueHartmann.pdf: 2243165 bytes, checksum: dd94af85066e93f95365876d2a3c7e82 (MD5)Made available in DSpace on 2018-08-16T19:25:26Z (GMT). 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dc.title.por.fl_str_mv |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
title |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
spellingShingle |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR Hartmann, Julio Henrique Teoria do Funcional da Densidade; SIESTA; Instabilidade. Density Functional Theory; SIESTA; Instability. Biociências e Nanomateriais |
title_short |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
title_full |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
title_fullStr |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
title_full_unstemmed |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
title_sort |
GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR |
author |
Hartmann, Julio Henrique |
author_facet |
Hartmann, Julio Henrique |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Santos, Cláudia Lange dos |
dc.contributor.referee1.fl_str_mv |
Lara, Ivi Valentini |
dc.contributor.referee2.fl_str_mv |
Rech, Virginia Cielo |
dc.contributor.author.fl_str_mv |
Hartmann, Julio Henrique |
contributor_str_mv |
Santos, Cláudia Lange dos Lara, Ivi Valentini Rech, Virginia Cielo |
dc.subject.por.fl_str_mv |
Teoria do Funcional da Densidade; SIESTA; Instabilidade. |
topic |
Teoria do Funcional da Densidade; SIESTA; Instabilidade. Density Functional Theory; SIESTA; Instability. Biociências e Nanomateriais |
dc.subject.eng.fl_str_mv |
Density Functional Theory; SIESTA; Instability. |
dc.subject.cnpq.fl_str_mv |
Biociências e Nanomateriais |
description |
In this work we examined theoretically via computer simulation of first principles, the interaction of graphene with the molecules of resveratrol and quercetin. To do this, use the Density Functional Theory and the pseudopotential method as implemented in the SIESTA computer code. Resveratrol is an antioxidant drug and several studies have highlighted and proven the benefits of resveratrol health. This has been shown flavonoid chemopreventive, antioxidant, antiplatelet, antifungal, anti-inflammatory, cardioprotective, among others. Quercetin is the main flavonoid present in the human diet and its therapeutic properties have been studied in recent decades, highlighting the potential antioxidant, anticarcinogenic and its protective effects on renal, cardiovascular and hepatic systems, and also has antimicrobial activity. However, these two drugs are very unstable. In this regard, the main motivation is to use graphene with these two drug molecules to overcome the instability of the same, because of the properties of graphene Its primary is exactly be electrochemically stable. Our results show that the most stable configuration for the binding energy of quercetin with graphene was 0.93 eV and resveratrol value found for the binding energy was 0.53 eV indicating the occurrence of weak interaction through physical adsorption. Analyzing the band structure of the interacting systems, we found that no significant changes occur in the electronic properties compared to pure graphene. The stability of the molecules was improved due to charge transfer and the decrease of the total energy of the molecules. |
publishDate |
2014 |
dc.date.issued.fl_str_mv |
2014-11-28 |
dc.date.accessioned.fl_str_mv |
2018-08-16T19:25:26Z |
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 |
Hartmann, Julio Henrique. GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR. 2014. 74f. 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/531 |
identifier_str_mv |
Hartmann, Julio Henrique. GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR. 2014. 74f. 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/531 |
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por |
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por |
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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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