Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações da UFMA |
Texto Completo: | http://tedebc.ufma.br:8080/jspui/handle/tede/1625 |
Resumo: | The tick Rhipicephalus microplus is the major cattle ectoparasite of the world accounting for losses of billions of dollars that directly affect the return of such livestock. Its control is difficult due to the resistance of ticks to all chemical bases commercially available miticides. Acaricidal activity of terpenes has been evaluated in several studies that show satisfactory results, indicating these compounds are potential sources of new acaricidal products. The aim of this work was to select terpenes with potential activity against enzyme acetylcholinesterase (AChE) from R. microplus. Properties of the molecular volume, geometric parameters and vibrational terpenes were obtained from quantum chemical calculations the density functional theory level. Bioinformatic methodologies were applied to study the interaction of terpenes identified in essential oils of Citrus spp. and Lippia spp. with three AChE R. microplus. Since there are no available experimental structures, models of the three AChE were generated by homology modeling and then refined by molecular dynamics simulations. Soon after, were studies of molecular docking to detect best energy conformation of interaction and molecular dynamics simulations of this complex were carried out to study the behavior of this interaction. Our results suggest that the known acaricide activity of carvacrol is associated with its interaction with AChEs, while the acaricide activity of thymol is not associated with inhibition of that enzyme. Also, as expected, showed an excellent interaction coumafos acaricide and reports the first record of interaction of AChE from R. microplus with gammamuuruleno and elemol terpenes, molecules with few studies and that now configure themselves as candidates potential new acaricidal products. |
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COSTA JUNIOR, Lívio Martins819.183.563-00033.328.623-59http://lattes.cnpq.br/4359744599227882LOPES, Alberto Jorge Oliveira2017-06-14T16:54:49Z2015-07-07LOPES, Alberto Jorge Oliveira. Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas. 2015. 74 f. Dissertação (Programa de Pós-Graduação em Ciências da Saúde) - Universidade Federal do Maranhão, São Luís, 2015.http://tedebc.ufma.br:8080/jspui/handle/tede/1625The tick Rhipicephalus microplus is the major cattle ectoparasite of the world accounting for losses of billions of dollars that directly affect the return of such livestock. Its control is difficult due to the resistance of ticks to all chemical bases commercially available miticides. Acaricidal activity of terpenes has been evaluated in several studies that show satisfactory results, indicating these compounds are potential sources of new acaricidal products. The aim of this work was to select terpenes with potential activity against enzyme acetylcholinesterase (AChE) from R. microplus. Properties of the molecular volume, geometric parameters and vibrational terpenes were obtained from quantum chemical calculations the density functional theory level. Bioinformatic methodologies were applied to study the interaction of terpenes identified in essential oils of Citrus spp. and Lippia spp. with three AChE R. microplus. Since there are no available experimental structures, models of the three AChE were generated by homology modeling and then refined by molecular dynamics simulations. Soon after, were studies of molecular docking to detect best energy conformation of interaction and molecular dynamics simulations of this complex were carried out to study the behavior of this interaction. Our results suggest that the known acaricide activity of carvacrol is associated with its interaction with AChEs, while the acaricide activity of thymol is not associated with inhibition of that enzyme. Also, as expected, showed an excellent interaction coumafos acaricide and reports the first record of interaction of AChE from R. microplus with gammamuuruleno and elemol terpenes, molecules with few studies and that now configure themselves as candidates potential new acaricidal products.O carrapato Rhipicephalus microplus é o principal ectoparasita da bovinocultura mundial sendo responsável por perdas de bilhões de dólares que afetam diretamente o retorno de tal produção animal. Seu controle é difícil devido à resistência dos carrapatos a todas as bases químicas de acaricidas comercialmente disponíveis. A atividade acaricida de terpenos tem sido avaliada em vários estudos que mostram resultados satisfatórios, indicando que estes compostos são fontes potenciais de novos produtos acaricidas. O objetivo desse trabalho foi selecionar terpenos com potencial atividade sobre a enzima acetilcolinesterase (AChE) de R. microplus. As propriedades do volume molecular, os parâmetros geométricos e vibracionais de terpenos foram obtidos a partir de cálculos de química quântica no nível da teoria do funcional de densidade. Metodologias de bioinformática foram aplicadas para estudar a interação de terpenos identificados em óleos essenciais de Citrus spp. e Lippia spp. com as três AChE de R. microplus. Como não existem estruturas experimentais disponíveis, modelos das três AChE foram gerados por modelagem por homologia e em seguida refinadas por simulações de dinâmica molecular. Logo após, foram realizados estudos de docagem molecular para detectar a melhor conformação energética de interação e simulações de dinâmica molecular desse complexo foram realizadas para estudarmos o comportamento dessa interação. Os resultados sugerem que a conhecida atividade carrapaticida do carvacrol está associada com a sua interação com a AChE, enquanto que a atividade carrapaticida do timol não está associado com a inibição dessa mesma enzima. Além disso, como esperado, mostrou uma excelente interação do carrapaticida cumafós e relata o primeiro registro da interação da AChE de R. microplus com os terpenos gama-muuruleno e elemol, moléculas com poucos estudos e que a partir de agora configuram-se como candidatos potenciais para novos produtos acaricidas.Submitted by Rosivalda Pereira (mrs.pereira@ufma.br) on 2017-06-14T16:54:49Z No. of bitstreams: 1 AlbertoLopes.pdf: 7651509 bytes, checksum: 542872f26d9cc8bf6b0b65d8a7151d16 (MD5)Made available in DSpace on 2017-06-14T16:54:49Z (GMT). No. of bitstreams: 1 AlbertoLopes.pdf: 7651509 bytes, checksum: 542872f26d9cc8bf6b0b65d8a7151d16 (MD5) Previous issue date: 2015-07-07Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPQ)Fundação de Amparo à Pesquisa e ao Desenvolvimento Científico e Tecnológico do Maranhão (FAPEMA)application/pdfporUniversidade Federal do MaranhãoPROGRAMA DE PÓS-GRADUAÇÃO EM CIÊNCIAS DA SAÚDE/CCBSUFMABrasilDEPARTAMENTO DE MEDICINA I/CCBSAcetilcolinesteraseRhipicephalus microplusModelagem por homologiaDocagemSimulações por dinâmica molecularAcetylcholinesteraseRhipicephalus microplusHomology modelingDockingMolecular dynamics simulationsFarmacologia e Terapêutica AnimalEstudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidasComputational study of the interaction of terpenes with acetylcholinesterase of Rhipicephalus microplus and potential new candidates for carapaticidesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UFMAinstname:Universidade Federal do Maranhão (UFMA)instacron:UFMAORIGINALAlbertoLopes.pdfAlbertoLopes.pdfapplication/pdf7651509http://tedebc.ufma.br:8080/bitstream/tede/1625/2/AlbertoLopes.pdf542872f26d9cc8bf6b0b65d8a7151d16MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82255http://tedebc.ufma.br:8080/bitstream/tede/1625/1/license.txt97eeade1fce43278e63fe063657f8083MD51tede/16252023-01-18 15:45:47.342oai:tede2: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Biblioteca Digital de Teses e Dissertaçõeshttps://tedebc.ufma.br/jspui/PUBhttp://tedebc.ufma.br:8080/oai/requestrepositorio@ufma.br||repositorio@ufma.bropendoar:21312023-01-18T18:45:47Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA)false |
dc.title.por.fl_str_mv |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
dc.title.alternative.eng.fl_str_mv |
Computational study of the interaction of terpenes with acetylcholinesterase of Rhipicephalus microplus and potential new candidates for carapaticides |
title |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
spellingShingle |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas LOPES, Alberto Jorge Oliveira Acetilcolinesterase Rhipicephalus microplus Modelagem por homologia Docagem Simulações por dinâmica molecular Acetylcholinesterase Rhipicephalus microplus Homology modeling Docking Molecular dynamics simulations Farmacologia e Terapêutica Animal |
title_short |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
title_full |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
title_fullStr |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
title_full_unstemmed |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
title_sort |
Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas |
author |
LOPES, Alberto Jorge Oliveira |
author_facet |
LOPES, Alberto Jorge Oliveira |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
COSTA JUNIOR, Lívio Martins |
dc.contributor.advisor1ID.fl_str_mv |
819.183.563-00 |
dc.contributor.authorID.fl_str_mv |
033.328.623-59 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/4359744599227882 |
dc.contributor.author.fl_str_mv |
LOPES, Alberto Jorge Oliveira |
contributor_str_mv |
COSTA JUNIOR, Lívio Martins |
dc.subject.por.fl_str_mv |
Acetilcolinesterase Rhipicephalus microplus Modelagem por homologia Docagem Simulações por dinâmica molecular Acetylcholinesterase Rhipicephalus microplus Homology modeling Docking Molecular dynamics simulations |
topic |
Acetilcolinesterase Rhipicephalus microplus Modelagem por homologia Docagem Simulações por dinâmica molecular Acetylcholinesterase Rhipicephalus microplus Homology modeling Docking Molecular dynamics simulations Farmacologia e Terapêutica Animal |
dc.subject.cnpq.fl_str_mv |
Farmacologia e Terapêutica Animal |
description |
The tick Rhipicephalus microplus is the major cattle ectoparasite of the world accounting for losses of billions of dollars that directly affect the return of such livestock. Its control is difficult due to the resistance of ticks to all chemical bases commercially available miticides. Acaricidal activity of terpenes has been evaluated in several studies that show satisfactory results, indicating these compounds are potential sources of new acaricidal products. The aim of this work was to select terpenes with potential activity against enzyme acetylcholinesterase (AChE) from R. microplus. Properties of the molecular volume, geometric parameters and vibrational terpenes were obtained from quantum chemical calculations the density functional theory level. Bioinformatic methodologies were applied to study the interaction of terpenes identified in essential oils of Citrus spp. and Lippia spp. with three AChE R. microplus. Since there are no available experimental structures, models of the three AChE were generated by homology modeling and then refined by molecular dynamics simulations. Soon after, were studies of molecular docking to detect best energy conformation of interaction and molecular dynamics simulations of this complex were carried out to study the behavior of this interaction. Our results suggest that the known acaricide activity of carvacrol is associated with its interaction with AChEs, while the acaricide activity of thymol is not associated with inhibition of that enzyme. Also, as expected, showed an excellent interaction coumafos acaricide and reports the first record of interaction of AChE from R. microplus with gammamuuruleno and elemol terpenes, molecules with few studies and that now configure themselves as candidates potential new acaricidal products. |
publishDate |
2015 |
dc.date.issued.fl_str_mv |
2015-07-07 |
dc.date.accessioned.fl_str_mv |
2017-06-14T16:54:49Z |
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 |
LOPES, Alberto Jorge Oliveira. Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas. 2015. 74 f. Dissertação (Programa de Pós-Graduação em Ciências da Saúde) - Universidade Federal do Maranhão, São Luís, 2015. |
dc.identifier.uri.fl_str_mv |
http://tedebc.ufma.br:8080/jspui/handle/tede/1625 |
identifier_str_mv |
LOPES, Alberto Jorge Oliveira. Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas. 2015. 74 f. Dissertação (Programa de Pós-Graduação em Ciências da Saúde) - Universidade Federal do Maranhão, São Luís, 2015. |
url |
http://tedebc.ufma.br:8080/jspui/handle/tede/1625 |
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por |
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por |
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openAccess |
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Universidade Federal do Maranhão |
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PROGRAMA DE PÓS-GRADUAÇÃO EM CIÊNCIAS DA SAÚDE/CCBS |
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UFMA |
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Brasil |
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DEPARTAMENTO DE MEDICINA I/CCBS |
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Universidade Federal do Maranhão |
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