Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa

Detalhes bibliográficos
Autor(a) principal: Pacheco, Alessandra Gomes Marques
Data de Publicação: 2010
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Biblioteca Digital de Teses e Dissertações da UEFS
Texto Completo: http://tede2.uefs.br:8080/handle/tede/1170
Resumo: The cultivation of cocoa was extremely important for the Brazilian economy but it has been hampered by the witches' broom disease, caused by the Moniliophthora perniciosa. The lack of efficient control measures resulted in lower production, changes in land use, property sales, reduction of jobs and damage to the environment. An important strategy to develop control methods the is broom disease witch is to study the interactions of lanosterol 14α- desmethylase of M. perniciosa enzyme with known fungicides, thereby aiming at the design of new bioactive molecules that block the biosynthesis of ergosterol and consequently, induce the death of the fungus. Azole compounds are active both in vitro and in situ against M. perniciosa, yet there is no systematic study on the interaction of these compounds against the enzyme lanosterol 14- demethylase this pathogen. It’s study created a model for the lanosterol 14α-demethylase enzyme of M. perniciosa using comparative molecular modeling. Subsequently the catalytic site was characterized in terms of physico-chemical and molecular docking studies. From the results we present a proposal of pharmacophore model that helps to understand the interactions of the azole compound with its molecular target. However, only the biological evaluation of new compounds will identify a consensus model that accounts for the chemical properties essential for inhibition of M. perniciosa.
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spelling Castilho, Marcelo Santos2015749381401048977757http://lattes.cnpq.br/1107755893527804Pacheco, Alessandra Gomes Marques2020-06-10T21:16:16Z2010-07-20PACHECO, Alessandra Gomes Marques. Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa. 2010. 92 f. Dissertação (Mestrado Acadêmico em Biotecnologia)- Universidade Estadual de Feira de Santana, Feira de Santana, 2010.http://tede2.uefs.br:8080/handle/tede/1170The cultivation of cocoa was extremely important for the Brazilian economy but it has been hampered by the witches' broom disease, caused by the Moniliophthora perniciosa. The lack of efficient control measures resulted in lower production, changes in land use, property sales, reduction of jobs and damage to the environment. An important strategy to develop control methods the is broom disease witch is to study the interactions of lanosterol 14α- desmethylase of M. perniciosa enzyme with known fungicides, thereby aiming at the design of new bioactive molecules that block the biosynthesis of ergosterol and consequently, induce the death of the fungus. Azole compounds are active both in vitro and in situ against M. perniciosa, yet there is no systematic study on the interaction of these compounds against the enzyme lanosterol 14- demethylase this pathogen. It’s study created a model for the lanosterol 14α-demethylase enzyme of M. perniciosa using comparative molecular modeling. Subsequently the catalytic site was characterized in terms of physico-chemical and molecular docking studies. From the results we present a proposal of pharmacophore model that helps to understand the interactions of the azole compound with its molecular target. However, only the biological evaluation of new compounds will identify a consensus model that accounts for the chemical properties essential for inhibition of M. perniciosa.A cultura do cacau foi extremamente significativa para a economia Brasileira e foi prejudicada pela doença vassoura-de-bruxa, causada pelo fungo Moniliophthora perniciosa. A falta de medidas de controle eficientes resultou, nos últimos anos, em menor produção, mudanças no uso da terra, venda de propriedades, diminuição de empregos e danos ao meio ambiente. Uma importante estratégia para desenvolver formas de controle para a vassoura-debruxa consiste no estudo das interações da enzima lanosterol 14α-desmetilase do M. perniciosa, com fungicidas conhecidos, visando assim o planejamento de novas moléculas bioativas que bloqueiam a biossíntese do ergosterol e, consequentemente, induzem à morte do fungo. Compostos azólicos são ativos tanto in vitro quanto in loco contra M. perniciosa, contudo não existe um estudo sistemático sobre a interação destes compostos frente a enzima lanosterol 14-desmetilase desse fitopatógeno. Neste estudo, foi criado um modelo para a enzima lanosterol 14α-desmetilase do M. perniciosa através de técnicas da modelagem molecular comparativa. Posteriormente foi caracterizado o sítio catalítico em termos de propriedade físico-química e realizados estudos de acoplamento molecular. A partir dos resultados encontrados é apresentada uma proposta de modelo farmacofórico que auxilia na compreensão das interações dos compostos azólicos com o seu alvo molecular. Entretanto, somente a avaliação biológica de novos compostos selecionados com auxílio do modelo farmacofórico permitirá identificar um modelo convergente que esclareça, de forma categórica, quais as propriedades químicas essenciais para inibição da lanosterol 14α- desmetilase do fungo M. perniciosa.Submitted by Bruno Matos Nascimento (brunomatos@uefs.br) on 2020-06-10T21:16:16Z No. of bitstreams: 1 Dissertação- Alessandra Gomes Marques Pacheco.pdf: 3026843 bytes, checksum: b95b7aecaeb89d100d9ce0031ff28804 (MD5)Made available in DSpace on 2020-06-10T21:16:16Z (GMT). No. of bitstreams: 1 Dissertação- Alessandra Gomes Marques Pacheco.pdf: 3026843 bytes, checksum: b95b7aecaeb89d100d9ce0031ff28804 (MD5) Previous issue date: 2010-07-20Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPqapplication/pdfporUniversidade Estadual de Feira de SantanaMestrado Acadêmico em BiotecnologiaUEFSBrasilDEPARTAMENTO DE CIÊNCIAS BIOLÓGICASLanosterol 14α-desmetilaseModelagem molecularCompostos azólicosLanosterol 14α-demethylaseMolecular modelingAzole compoundsCIENCIAS BIOLOGICASBIOQUIMICA::BIOLOGIA MOLECULARModelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosainfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesis-54735432730516527826006006006006005026123383450589282-343917884306820216139621439903280520721802873727776104890info:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UEFSinstname:Universidade Estadual de Feira de Santana (UEFS)instacron:UEFSORIGINALDissertação- Alessandra Gomes Marques Pacheco.pdfDissertação- Alessandra Gomes Marques Pacheco.pdfapplication/pdf3026843http://tede2.uefs.br:8080/bitstream/tede/1170/2/Disserta%C3%A7%C3%A3o-+Alessandra+Gomes+Marques+Pacheco.pdfb95b7aecaeb89d100d9ce0031ff28804MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82089http://tede2.uefs.br:8080/bitstream/tede/1170/1/license.txt7b5ba3d2445355f386edab96125d42b7MD51tede/11702020-06-10 18:16:16.784oai:tede2.uefs.br:8080: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Biblioteca Digital de Teses e Dissertaçõeshttp://tede2.uefs.br:8080/PUBhttp://tede2.uefs.br:8080/oai/requestbcuefs@uefs.br|| bcref@uefs.br||bcuefs@uefs.bropendoar:2020-06-10T21:16:16Biblioteca Digital de Teses e Dissertações da UEFS - Universidade Estadual de Feira de Santana (UEFS)false
dc.title.por.fl_str_mv Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
title Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
spellingShingle Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
Pacheco, Alessandra Gomes Marques
Lanosterol 14α-desmetilase
Modelagem molecular
Compostos azólicos
Lanosterol 14α-demethylase
Molecular modeling
Azole compounds
CIENCIAS BIOLOGICAS
BIOQUIMICA::BIOLOGIA MOLECULAR
title_short Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
title_full Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
title_fullStr Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
title_full_unstemmed Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
title_sort Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
author Pacheco, Alessandra Gomes Marques
author_facet Pacheco, Alessandra Gomes Marques
author_role author
dc.contributor.advisor1.fl_str_mv Castilho, Marcelo Santos
dc.contributor.advisor1ID.fl_str_mv 20157493814
dc.contributor.authorID.fl_str_mv 01048977757
dc.contributor.authorLattes.fl_str_mv http://lattes.cnpq.br/1107755893527804
dc.contributor.author.fl_str_mv Pacheco, Alessandra Gomes Marques
contributor_str_mv Castilho, Marcelo Santos
dc.subject.por.fl_str_mv Lanosterol 14α-desmetilase
Modelagem molecular
Compostos azólicos
topic Lanosterol 14α-desmetilase
Modelagem molecular
Compostos azólicos
Lanosterol 14α-demethylase
Molecular modeling
Azole compounds
CIENCIAS BIOLOGICAS
BIOQUIMICA::BIOLOGIA MOLECULAR
dc.subject.eng.fl_str_mv Lanosterol 14α-demethylase
Molecular modeling
Azole compounds
dc.subject.cnpq.fl_str_mv CIENCIAS BIOLOGICAS
BIOQUIMICA::BIOLOGIA MOLECULAR
description The cultivation of cocoa was extremely important for the Brazilian economy but it has been hampered by the witches' broom disease, caused by the Moniliophthora perniciosa. The lack of efficient control measures resulted in lower production, changes in land use, property sales, reduction of jobs and damage to the environment. An important strategy to develop control methods the is broom disease witch is to study the interactions of lanosterol 14α- desmethylase of M. perniciosa enzyme with known fungicides, thereby aiming at the design of new bioactive molecules that block the biosynthesis of ergosterol and consequently, induce the death of the fungus. Azole compounds are active both in vitro and in situ against M. perniciosa, yet there is no systematic study on the interaction of these compounds against the enzyme lanosterol 14- demethylase this pathogen. It’s study created a model for the lanosterol 14α-demethylase enzyme of M. perniciosa using comparative molecular modeling. Subsequently the catalytic site was characterized in terms of physico-chemical and molecular docking studies. From the results we present a proposal of pharmacophore model that helps to understand the interactions of the azole compound with its molecular target. However, only the biological evaluation of new compounds will identify a consensus model that accounts for the chemical properties essential for inhibition of M. perniciosa.
publishDate 2010
dc.date.issued.fl_str_mv 2010-07-20
dc.date.accessioned.fl_str_mv 2020-06-10T21:16:16Z
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dc.identifier.citation.fl_str_mv PACHECO, Alessandra Gomes Marques. Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa. 2010. 92 f. Dissertação (Mestrado Acadêmico em Biotecnologia)- Universidade Estadual de Feira de Santana, Feira de Santana, 2010.
dc.identifier.uri.fl_str_mv http://tede2.uefs.br:8080/handle/tede/1170
identifier_str_mv PACHECO, Alessandra Gomes Marques. Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa. 2010. 92 f. Dissertação (Mestrado Acadêmico em Biotecnologia)- Universidade Estadual de Feira de Santana, Feira de Santana, 2010.
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dc.publisher.initials.fl_str_mv UEFS
dc.publisher.country.fl_str_mv Brasil
dc.publisher.department.fl_str_mv DEPARTAMENTO DE CIÊNCIAS BIOLÓGICAS
publisher.none.fl_str_mv Universidade Estadual de Feira de Santana
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