INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA
Autor(a) principal: | |
---|---|
Data de Publicação: | 2016 |
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/547 |
Resumo: | The exaggerated use of anxiolytic drugs can cause environmental problems if there is no destination and treatment, leading to contamination of water resources and biological tissues and aquatic organisms. In addition, some microorganisms develop resistance to these drugs affect the ecosystem with its toxicity and remain in the environment, which justifies the growing concern about these environmental pollutants that were found in various parts of the world. There are some studies in the literature of the use of graphene as a filter for the removal of metals such as Na, Mg, K, Ca and Ni environment. Other studies show that graphene can be used to remove drugs such as aspirin, caffeine, acetaminophen and ciprofloxacin the aqueous media. The objective of this study was to evaluate, through computer simulations based on Density Functional Theory (DFT), the structural and electronic properties of anxiolytic drugs interacting with pure graphene, because until now few methods of treating wastewater for removal anxiolytic drugs are not effective, and in other cases the methods are expensive. In this study, we analyzed the interaction of pure graphene with anxiolytics (alprazolam, clonazepam, clobazam, diazepam and the nordiazepam) commonly found in the environment and highly resistant to photobleaching. The results show that the interaction of graphene with diazepam stabilized with binding energy ranging between -0.29 eV and -0.35 eV and load transfers between -0.002 e- and +0.036 e-. As for the nordiazepam interacting with graphene, the binding energy remained between -0.23 eV and -0.31 eV and cargo transfers between -0.002 e- and +0.069 e-. For alprazolam the binding energy remained between -0.19 eV and -0.86 eV and cargo transfers between -0.004 and +0.041 e-. For clobazam the binding energy varied between -0.23 eV and -0.76 eV and load transfers between -0.005 e- and +0.040 e- and clonazepam remained between -0.52 eV and -0, 75 eV and load transfer between -0.005 e- and +0.070 e-. For every interaction was observed which can occur graphene load transfer to the drug (indicated by positive values) or drug for graphene (indicated by negative values). There was a physical adsorption for all pure graphene interactions with anxiolytic drugs with binding energy ranging between -0.19 eV and -0.86 eV and a charge transfer between -0.018 e- and +0.070 e-, and that the electronic properties of the systems were not changed significantly. The results for the interaction of graphene with anxiolytics, are important to contribute to the development of filters to remove these drugs from aqueous media and sewage treatment plants, since there are no reports in the literature on the interaction of graphene with anxiolytic agents for through computer simulation. |
id |
UFN-1_a810491443dd8f4efd2206e5858b8f97 |
---|---|
oai_identifier_str |
oai:tede.universidadefranciscana.edu.br:UFN-BDTD/547 |
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 |
Rossato, JussaneSantos, Cláudia Lange dosWrasse, Ernesto OsvaldoOurique, Aline FerreiraSilva, Pedro Celso Alves2018-08-17T11:31:21Z2016-03-31Silva, Pedro Celso Alves. INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA. 2016. 77f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS .http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/547The exaggerated use of anxiolytic drugs can cause environmental problems if there is no destination and treatment, leading to contamination of water resources and biological tissues and aquatic organisms. In addition, some microorganisms develop resistance to these drugs affect the ecosystem with its toxicity and remain in the environment, which justifies the growing concern about these environmental pollutants that were found in various parts of the world. There are some studies in the literature of the use of graphene as a filter for the removal of metals such as Na, Mg, K, Ca and Ni environment. Other studies show that graphene can be used to remove drugs such as aspirin, caffeine, acetaminophen and ciprofloxacin the aqueous media. The objective of this study was to evaluate, through computer simulations based on Density Functional Theory (DFT), the structural and electronic properties of anxiolytic drugs interacting with pure graphene, because until now few methods of treating wastewater for removal anxiolytic drugs are not effective, and in other cases the methods are expensive. In this study, we analyzed the interaction of pure graphene with anxiolytics (alprazolam, clonazepam, clobazam, diazepam and the nordiazepam) commonly found in the environment and highly resistant to photobleaching. The results show that the interaction of graphene with diazepam stabilized with binding energy ranging between -0.29 eV and -0.35 eV and load transfers between -0.002 e- and +0.036 e-. As for the nordiazepam interacting with graphene, the binding energy remained between -0.23 eV and -0.31 eV and cargo transfers between -0.002 e- and +0.069 e-. For alprazolam the binding energy remained between -0.19 eV and -0.86 eV and cargo transfers between -0.004 and +0.041 e-. For clobazam the binding energy varied between -0.23 eV and -0.76 eV and load transfers between -0.005 e- and +0.040 e- and clonazepam remained between -0.52 eV and -0, 75 eV and load transfer between -0.005 e- and +0.070 e-. For every interaction was observed which can occur graphene load transfer to the drug (indicated by positive values) or drug for graphene (indicated by negative values). There was a physical adsorption for all pure graphene interactions with anxiolytic drugs with binding energy ranging between -0.19 eV and -0.86 eV and a charge transfer between -0.018 e- and +0.070 e-, and that the electronic properties of the systems were not changed significantly. The results for the interaction of graphene with anxiolytics, are important to contribute to the development of filters to remove these drugs from aqueous media and sewage treatment plants, since there are no reports in the literature on the interaction of graphene with anxiolytic agents for through computer simulation.O uso exagerado de fármacos ansiolíticos pode acarretar problemas ambientais, caso não haja destino e tratamento adequado, ocasionando a contaminação dos recursos hídricos e de tecidos biológicos e de organismos aquáticos. Além disso, alguns micro-organismos criam resistência a esses fármacos afetando o ecossistema com sua toxicidade e permanência no meio ambiente, justificando a crescente preocupação sobre estes poluentes ambientais que foram encontrados em várias partes do mundo. Já existem na literatura alguns estudos do uso do grafeno como filtro para remoção de metais como: Na, Mg, Ca, K e Ni do meio ambiente. Outros estudos mostram que o grafeno pode ser utilizado para remoção de fármacos como: aspirina, cafeína, acetaminofeno e ciprofloxacina dos meios aquosos. O objetivo deste trabalho é avaliar, por meio de simulações computacionais baseadas na Teoria do Funcional da Densidade (DFT), as propriedades estruturais e eletrônicas de fármacos ansiolíticos interagindo com o grafeno puro, pois até o presente momento alguns métodos de tratamento dos efluentes para remoção de ansiolíticos não são eficazes e em outros casos os métodos são caros. Neste estudo, foi analisada a interação do grafeno puro com os ansiolíticos (alprazolam, clobazam, clonazepam, diazepam e o metabólito nordiazepam) frequentemente detectados no meio ambiente e altamente resistentes a fotodegradação. Os resultados mostram que a interação do grafeno com o diazepam se estabilizou com energia de ligação variando entre -0,29 eV e -0,35 eV e as transferências de carga entre -0,002 e- e +0,036 e-. Já para o nordiazepam interagindo com o grafeno, a energia de ligação se manteve entre -0,23 eV e -0,31 eV e as transferências de carga entre -0,002 e- e +0,069 e-. Para o alprazolam a energia de ligação permaneceu entre -0,19 eV e -0,86 eV e as transferências de carga entre -0,004 e- e +0,041 e-. Para o clobazam a energia de ligação variou entre -0,23 eV e -0,76 eV e as transferências de carga entre -0,005 e- e +0,040 e- e para o clonazepam manteve-se entre -0,52 eV e -0,75 eV e a transferência de carga entre -0,005 e- e +0,070 e-. Para todas as interações observou-se que pode ocorrer transferência de carga do grafeno para o fármaco (indicados pelos valores positivos) ou do fármaco para o grafeno (indicados pelos valores negativos). Ocorreu uma adsorção física para todas as interações do grafeno puro com os fármacos ansiolíticos, com energia de ligação variando entre -0,19 eV e -0,86 eV e uma transferência de carga entre -0,018 e- e +0,070 e-, sendo que, as propriedades eletrônicas dos sistemas não foram alteradas significativamente. Os resultados obtidos para a interação do grafeno com ansiolíticos, são importantes para contribuir com o desenvolvimento de filtros para remoção destes fármacos dos meios aquosos e estações de tratamento de esgotos, já que não há relatos na literatura sobre a interação do grafeno com agentes ansiolíticos por meio de simulação computacional.Submitted by MARCIA ROVADOSCHI (marciar@unifra.br) on 2018-08-17T11:31:21Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertacao_PedroCelsoAlvesdaSilva.pdf: 2769821 bytes, checksum: 1e142f1afcd58116ec385de5c17ba4cc (MD5)Made available in DSpace on 2018-08-17T11:31:21Z (GMT). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertacao_PedroCelsoAlvesdaSilva.pdf: 2769821 bytes, checksum: 1e142f1afcd58116ec385de5c17ba4cc (MD5) Previous issue date: 2016-03-31application/pdfhttp://www.tede.universidadefranciscana.edu.br:8080/retrieve/2230/Dissertacao_PedroCelsoAlvesdaSilva.pdf.jpgporCentro Universitário FranciscanoPrograma de Pós-Graduação em NanociênciasUNIFRABrasilBiociências e Nanomateriaishttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAb initio, Fármacos Ansiolíticos, Meio ambiente, Siesta.Ab initio, Graphene, Anxiolytics drugs, Environment, SIESTABiociências e NanomateriaisINTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICAinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisreponame:Repositório Institucional Universidade Franciscanainstname:Universidade Franciscana (UFN)instacron:UFNTEXTDissertacao_PedroCelsoAlvesdaSilva.pdf.txtDissertacao_PedroCelsoAlvesdaSilva.pdf.txttext/plain128940http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/6/Dissertacao_PedroCelsoAlvesdaSilva.pdf.txtbac6c15ac65ab2ca6730931c04c22cdeMD56THUMBNAILDissertacao_PedroCelsoAlvesdaSilva.pdf.jpgDissertacao_PedroCelsoAlvesdaSilva.pdf.jpgimage/jpeg3452http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/7/Dissertacao_PedroCelsoAlvesdaSilva.pdf.jpgb21a63ce4baa7b2be67b4981540fd634MD57LICENSElicense.txtlicense.txttext/plain; charset=utf-8309http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/1/license.txte4ae80c7384074d77a55dabcdffdf13aMD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54ORIGINALDissertacao_PedroCelsoAlvesdaSilva.pdfDissertacao_PedroCelsoAlvesdaSilva.pdfapplication/pdf2769821http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/5/Dissertacao_PedroCelsoAlvesdaSilva.pdf1e142f1afcd58116ec385de5c17ba4ccMD55UFN-BDTD/5472018-08-18 01:00:37.967oai:tede.universidadefranciscana.edu.br:UFN-BDTD/547RXN0ZSB0cmFiYWxobyBzZXLDoSBsaWNlbmNpYWRvIHNvYiBhIExpY2Vuw6dhIEF0cmlidWnDp8Ojby1Ow6NvQ29tZXJjaWFsLVNlbURlcml2YcOnw7VlcyA0LjAgSW50ZXJuYWNpb25hbCBDcmVhdGl2ZSBDb21tb25zLiBQYXJhIHZpc3VhbGl6YXIgdW1hIGPDs3BpYSBkZXN0YSBsaWNlbsOnYSwgdmlzaXRlIGh0dHA6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8gb3UgbWFuZGUgdW1hIGNhcnRhIHBhcmEgQ3JlYXRpdmUgQ29tbW9ucywgUE8gQm94IDE4NjYsIE1vdW50YWluIFZpZXcsIENBIDk0MDQyLCBVU0EuRepositório de Publicaçõeshttp://www.tede.universidadefranciscana.edu.br:8080/http://www.tede.universidadefranciscana.edu.br:8080/oai/requestopendoar:2018-08-18T04:00:37Repositório Institucional Universidade Franciscana - Universidade Franciscana (UFN)false |
dc.title.por.fl_str_mv |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
title |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
spellingShingle |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA Silva, Pedro Celso Alves Ab initio, Fármacos Ansiolíticos, Meio ambiente, Siesta. Ab initio, Graphene, Anxiolytics drugs, Environment, SIESTA Biociências e Nanomateriais |
title_short |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
title_full |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
title_fullStr |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
title_full_unstemmed |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
title_sort |
INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA |
author |
Silva, Pedro Celso Alves |
author_facet |
Silva, Pedro Celso Alves |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
Rossato, Jussane |
dc.contributor.advisor-co1.fl_str_mv |
Santos, Cláudia Lange dos |
dc.contributor.referee1.fl_str_mv |
Wrasse, Ernesto Osvaldo |
dc.contributor.referee2.fl_str_mv |
Ourique, Aline Ferreira |
dc.contributor.author.fl_str_mv |
Silva, Pedro Celso Alves |
contributor_str_mv |
Rossato, Jussane Santos, Cláudia Lange dos Wrasse, Ernesto Osvaldo Ourique, Aline Ferreira |
dc.subject.por.fl_str_mv |
Ab initio, Fármacos Ansiolíticos, Meio ambiente, Siesta. |
topic |
Ab initio, Fármacos Ansiolíticos, Meio ambiente, Siesta. Ab initio, Graphene, Anxiolytics drugs, Environment, SIESTA Biociências e Nanomateriais |
dc.subject.eng.fl_str_mv |
Ab initio, Graphene, Anxiolytics drugs, Environment, SIESTA |
dc.subject.cnpq.fl_str_mv |
Biociências e Nanomateriais |
description |
The exaggerated use of anxiolytic drugs can cause environmental problems if there is no destination and treatment, leading to contamination of water resources and biological tissues and aquatic organisms. In addition, some microorganisms develop resistance to these drugs affect the ecosystem with its toxicity and remain in the environment, which justifies the growing concern about these environmental pollutants that were found in various parts of the world. There are some studies in the literature of the use of graphene as a filter for the removal of metals such as Na, Mg, K, Ca and Ni environment. Other studies show that graphene can be used to remove drugs such as aspirin, caffeine, acetaminophen and ciprofloxacin the aqueous media. The objective of this study was to evaluate, through computer simulations based on Density Functional Theory (DFT), the structural and electronic properties of anxiolytic drugs interacting with pure graphene, because until now few methods of treating wastewater for removal anxiolytic drugs are not effective, and in other cases the methods are expensive. In this study, we analyzed the interaction of pure graphene with anxiolytics (alprazolam, clonazepam, clobazam, diazepam and the nordiazepam) commonly found in the environment and highly resistant to photobleaching. The results show that the interaction of graphene with diazepam stabilized with binding energy ranging between -0.29 eV and -0.35 eV and load transfers between -0.002 e- and +0.036 e-. As for the nordiazepam interacting with graphene, the binding energy remained between -0.23 eV and -0.31 eV and cargo transfers between -0.002 e- and +0.069 e-. For alprazolam the binding energy remained between -0.19 eV and -0.86 eV and cargo transfers between -0.004 and +0.041 e-. For clobazam the binding energy varied between -0.23 eV and -0.76 eV and load transfers between -0.005 e- and +0.040 e- and clonazepam remained between -0.52 eV and -0, 75 eV and load transfer between -0.005 e- and +0.070 e-. For every interaction was observed which can occur graphene load transfer to the drug (indicated by positive values) or drug for graphene (indicated by negative values). There was a physical adsorption for all pure graphene interactions with anxiolytic drugs with binding energy ranging between -0.19 eV and -0.86 eV and a charge transfer between -0.018 e- and +0.070 e-, and that the electronic properties of the systems were not changed significantly. The results for the interaction of graphene with anxiolytics, are important to contribute to the development of filters to remove these drugs from aqueous media and sewage treatment plants, since there are no reports in the literature on the interaction of graphene with anxiolytic agents for through computer simulation. |
publishDate |
2016 |
dc.date.issued.fl_str_mv |
2016-03-31 |
dc.date.accessioned.fl_str_mv |
2018-08-17T11:31:21Z |
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 |
Silva, Pedro Celso Alves. INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA. 2016. 77f. 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/547 |
identifier_str_mv |
Silva, Pedro Celso Alves. INTERAÇÃO DE ANTIANSIOLÍTICOS COM GRAFENO: UMA ABORDAGEM TEÓRICA. 2016. 77f. Dissertação( Programa de Pós-Graduação em Nanociências) - Centro Universitário Franciscano, Santa Maria - RS . |
url |
http://www.tede.universidadefranciscana.edu.br:8080/handle/UFN-BDTD/547 |
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/547/6/Dissertacao_PedroCelsoAlvesdaSilva.pdf.txt http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/7/Dissertacao_PedroCelsoAlvesdaSilva.pdf.jpg http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/1/license.txt http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/2/license_url http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/3/license_text http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/4/license_rdf http://tede.universidadefranciscana.edu.br:8080/bitstream/UFN-BDTD/547/5/Dissertacao_PedroCelsoAlvesdaSilva.pdf |
bitstream.checksum.fl_str_mv |
bac6c15ac65ab2ca6730931c04c22cde b21a63ce4baa7b2be67b4981540fd634 e4ae80c7384074d77a55dabcdffdf13a 4afdbb8c545fd630ea7db775da747b2f d41d8cd98f00b204e9800998ecf8427e d41d8cd98f00b204e9800998ecf8427e 1e142f1afcd58116ec385de5c17ba4cc |
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_ |
1809269398857318400 |