Modelagem molecular comparativa e estudos de acoplamento molecular da enzima lanosterol 14alfa - desmetilase do Moniliophthora perniciosa
Autor(a) principal: | |
---|---|
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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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 |
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 |
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. |
url |
http://tede2.uefs.br:8080/handle/tede/1170 |
dc.language.iso.fl_str_mv |
por |
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por |
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600 600 600 600 600 |
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1802873727776104890 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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application/pdf |
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Universidade Estadual de Feira de Santana |
dc.publisher.program.fl_str_mv |
Mestrado Acadêmico em Biotecnologia |
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UEFS |
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Brasil |
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DEPARTAMENTO DE CIÊNCIAS BIOLÓGICAS |
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Universidade Estadual de Feira de Santana |
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