Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans

Detalhes bibliográficos
Autor(a) principal: Andrade, Jônathas G.
Data de Publicação: 2012
Outros Autores: Freitas, Humberto F., Castilho, Marcelo Santos
Tipo de documento: Artigo
Idioma: por
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://repositorio.ufba.br/ri/handle/ri/15543
Resumo: p. 466-472
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spelling Andrade, Jônathas G.Freitas, Humberto F.Castilho, Marcelo SantosAndrade, Jônathas G.Freitas, Humberto F.Castilho, Marcelo Santos2014-08-11T19:01:09Z2014-08-11T19:01:09Z20120100-4042http://repositorio.ufba.br/ri/handle/ri/15543v. 35, n. 3p. 466-472Azole derivatives are the main therapeutical resource against Candida albicans infection in immunocompromised patients. Nevertheless, the widespread use of azoles has led to reduced effectiveness and selection of resistant strains. In order to guide the development of novel antifungal drugs, 2D-QSAR models based on topological descriptors or molecular fragments were developed for a dataset of 74 molecules. The optimal fragment-based model (r2 = 0.88, q2 = 0.73 and r2pred = 0.62 with 6PCs) and descriptor-based model (r2 = 0.82, q2 = 0.79 and r2pred = 0.70 with 2 PCs), when analysed synergically, suggested that the triazolone ring and lipophilic properties are both important to antifungal activity.Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-08-11T12:50:31Z No. of bitstreams: 1 Jônathas G. Andrade.pdf: 966915 bytes, checksum: a2bf0055fa8236f1a08f8adc0435f3ee (MD5)Approved for entry into archive by Patricia Barroso (pbarroso@ufba.br) on 2014-08-11T19:01:09Z (GMT) No. of bitstreams: 1 Jônathas G. Andrade.pdf: 966915 bytes, checksum: a2bf0055fa8236f1a08f8adc0435f3ee (MD5)Made available in DSpace on 2014-08-11T19:01:09Z (GMT). No. of bitstreams: 1 Jônathas G. Andrade.pdf: 966915 bytes, checksum: a2bf0055fa8236f1a08f8adc0435f3ee (MD5) Previous issue date: 2012http://dx.doi.org/10.1590/S0100-40422012000300005reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAAntifungalAzole derivativesQSAREstudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicansQuímica Novainfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleBrasilinfo:eu-repo/semantics/openAccessporORIGINALJônathas G. Andrade.pdfJônathas G. Andrade.pdfapplication/pdf966915https://repositorio.ufba.br/bitstream/ri/15543/1/J%c3%b4nathas%20G.%20Andrade.pdfa2bf0055fa8236f1a08f8adc0435f3eeMD51LICENSElicense.txtlicense.txttext/plain1345https://repositorio.ufba.br/bitstream/ri/15543/2/license.txtff6eaa8b858ea317fded99f125f5fcd0MD52TEXTJônathas G. Andrade.pdf.txtJônathas G. Andrade.pdf.txtExtracted texttext/plain34006https://repositorio.ufba.br/bitstream/ri/15543/3/J%c3%b4nathas%20G.%20Andrade.pdf.txt8ae3e3b825f8f12149de4163d27a9574MD53ri/155432022-08-08 13:17:28.526oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-08-08T16:17:28Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
dc.title.alternative.pt_BR.fl_str_mv Química Nova
title Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
spellingShingle Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
Andrade, Jônathas G.
Antifungal
Azole derivatives
QSAR
title_short Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
title_full Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
title_fullStr Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
title_full_unstemmed Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
title_sort Estudos de QSAR 2D baseados em descritores topológicos e fragmentos moleculares para uma série de derivados azólicos ativos contra Candida albicans
author Andrade, Jônathas G.
author_facet Andrade, Jônathas G.
Freitas, Humberto F.
Castilho, Marcelo Santos
author_role author
author2 Freitas, Humberto F.
Castilho, Marcelo Santos
author2_role author
author
dc.contributor.author.fl_str_mv Andrade, Jônathas G.
Freitas, Humberto F.
Castilho, Marcelo Santos
Andrade, Jônathas G.
Freitas, Humberto F.
Castilho, Marcelo Santos
dc.subject.por.fl_str_mv Antifungal
Azole derivatives
QSAR
topic Antifungal
Azole derivatives
QSAR
description p. 466-472
publishDate 2012
dc.date.issued.fl_str_mv 2012
dc.date.accessioned.fl_str_mv 2014-08-11T19:01:09Z
dc.date.available.fl_str_mv 2014-08-11T19:01:09Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://repositorio.ufba.br/ri/handle/ri/15543
dc.identifier.issn.none.fl_str_mv 0100-4042
dc.identifier.number.pt_BR.fl_str_mv v. 35, n. 3
identifier_str_mv 0100-4042
v. 35, n. 3
url http://repositorio.ufba.br/ri/handle/ri/15543
dc.language.iso.fl_str_mv por
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dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.country.fl_str_mv Brasil
dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1590/S0100-40422012000300005
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
instacron:UFBA
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