GRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULAR

Detalhes bibliográficos
Autor(a) principal: Hartmann, Julio Henrique
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.
id UFN-1_3a0d9414bea258d9e5b6dcef2238fa99
oai_identifier_str oai:tede.universidadefranciscana.edu.br:UFN-BDTD/531
network_acronym_str UFN-1
network_name_str Repositório Institucional Universidade Franciscana
repository_id_str http://www.tede.universidadefranciscana.edu.br:8080/oai/request
spelling 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). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertacao_JulioHenriqueHartmann.pdf: 2243165 bytes, checksum: dd94af85066e93f95365876d2a3c7e82 (MD5) Previous issue date: 2014-11-28application/pdfhttp://www.tede.universidadefranciscana.edu.br:8080/retrieve/1906/Dissertacao_JulioHenriqueHartmann.pdf.jpgporCentro Universitário FranciscanoPrograma de Pós-Graduação em NanociênciasUNIFRABrasilBiociências e Nanomateriaishttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessTeoria do Funcional da Densidade; SIESTA; Instabilidade.Density Functional Theory; SIESTA; Instability.Biociências e NanomateriaisGRAFENO INTERAGINDO COM MOLÉCULAS DE RESVERATROL E QUERCETINA VIA MODELAGEM MOLECULARinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisreponame:Repositório Institucional Universidade Franciscanainstname:Universidade Franciscana (UFN)instacron:UFNCC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-8309http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/1/license.txte4ae80c7384074d77a55dabcdffdf13aMD51ORIGINALDissertacao_JulioHenriqueHartmann.pdfDissertacao_JulioHenriqueHartmann.pdfapplication/pdf2243165http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/5/Dissertacao_JulioHenriqueHartmann.pdfdd94af85066e93f95365876d2a3c7e82MD55TEXTDissertacao_JulioHenriqueHartmann.pdf.txtDissertacao_JulioHenriqueHartmann.pdf.txttext/plain114918http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/7/Dissertacao_JulioHenriqueHartmann.pdf.txt0940626424ec74f656a826c0a97b2105MD57THUMBNAILDissertacao_JulioHenriqueHartmann.pdf.jpgDissertacao_JulioHenriqueHartmann.pdf.jpgimage/jpeg3656http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/6/Dissertacao_JulioHenriqueHartmann.pdf.jpgc57cb2613db4fc9903fcb1f637eed2c8MD56UFN-BDTD/5312018-08-20 01:00:11.396oai:tede.universidadefranciscana.edu.br:UFN-BDTD/531RXN0ZSB0cmFiYWxobyBzZXLDoSBsaWNlbmNpYWRvIHNvYiBhIExpY2Vuw6dhIEF0cmlidWnDp8Ojby1Ow6NvQ29tZXJjaWFsLVNlbURlcml2YcOnw7VlcyA0LjAgSW50ZXJuYWNpb25hbCBDcmVhdGl2ZSBDb21tb25zLiBQYXJhIHZpc3VhbGl6YXIgdW1hIGPDs3BpYSBkZXN0YSBsaWNlbsOnYSwgdmlzaXRlIGh0dHA6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8gb3UgbWFuZGUgdW1hIGNhcnRhIHBhcmEgQ3JlYXRpdmUgQ29tbW9ucywgUE8gQm94IDE4NjYsIE1vdW50YWluIFZpZXcsIENBIDk0MDQyLCBVU0EuRepositório de Publicaçõeshttp://www.tede.universidadefranciscana.edu.br:8080/http://www.tede.universidadefranciscana.edu.br:8080/oai/requestopendoar:2018-08-20T04:00:11Repositório Institucional Universidade Franciscana - Universidade Franciscana (UFN)false
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 .
url http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/531
dc.language.iso.fl_str_mv por
language por
dc.rights.driver.fl_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Centro Universitário Franciscano
dc.publisher.program.fl_str_mv Programa de Pós-Graduação em Nanociências
dc.publisher.initials.fl_str_mv UNIFRA
dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv Biociências e Nanomateriais
publisher.none.fl_str_mv Centro Universitário Franciscano
dc.source.none.fl_str_mv reponame:Repositório Institucional Universidade Franciscana
instname:Universidade Franciscana (UFN)
instacron:UFN
instname_str Universidade Franciscana (UFN)
instacron_str UFN
institution UFN
reponame_str Repositório Institucional Universidade Franciscana
collection Repositório Institucional Universidade Franciscana
bitstream.url.fl_str_mv http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/2/license_url
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/3/license_text
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/4/license_rdf
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/1/license.txt
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/5/Dissertacao_JulioHenriqueHartmann.pdf
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/7/Dissertacao_JulioHenriqueHartmann.pdf.txt
http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/531/6/Dissertacao_JulioHenriqueHartmann.pdf.jpg
bitstream.checksum.fl_str_mv 4afdbb8c545fd630ea7db775da747b2f
d41d8cd98f00b204e9800998ecf8427e
d41d8cd98f00b204e9800998ecf8427e
e4ae80c7384074d77a55dabcdffdf13a
dd94af85066e93f95365876d2a3c7e82
0940626424ec74f656a826c0a97b2105
c57cb2613db4fc9903fcb1f637eed2c8
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional Universidade Franciscana - Universidade Franciscana (UFN)
repository.mail.fl_str_mv
_version_ 1809269398786015232