Structure-activity relationship of compounds which are anti-schistosomiasis active
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 1998 |
| Outros Autores: | , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da UFPA |
| DOI: | 10.1590/S0103-50531998000600010. |
| Texto Completo: | http://repositorio.ufpa.br/jspui/handle/2011/2565 |
Resumo: | O método do orbital molecular AM1 foi empregado para calcular um conjunto de descritores moleculares para vinte neolignanas sintéticas com atividade anti-esquistossomose. O método de reconhecimento de padrão (análise de componentes principais ACP, análise de conglomerados AC e análise de discriminante) foi utilizado para obter a relação entre a estrutura molecular e a atividade biológica. O conjunto de moléculas foi classificado em dois grupos de acordo com seus graus de atividade biológica. Estes resultados permitem que, projete-se racionalmente novos compostos, potenciais candidatos à síntese e à avaliação biológica. |
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2012-03-16T22:44:54Z2012-03-16T22:44:54Z1998-12ALVES, Cláudio Nahum et al. Structure-activity relationship of compounds which are anti-schistosomiasis active. Journal of the Brazilian Chemical Society, São Paulo, v. 9, n. 6, p. 577-582, dez. 1998. Disponível em: <http://www.scielo.br/pdf/jbchs/v9n6/a10v09n6.pdf>. Acesso em: 16 mar. 2012. http://dx.doi.org/10.1590/S0103-50531998000600010.0103-5053http://repositorio.ufpa.br/jspui/handle/2011/2565O método do orbital molecular AM1 foi empregado para calcular um conjunto de descritores moleculares para vinte neolignanas sintéticas com atividade anti-esquistossomose. O método de reconhecimento de padrão (análise de componentes principais ACP, análise de conglomerados AC e análise de discriminante) foi utilizado para obter a relação entre a estrutura molecular e a atividade biológica. O conjunto de moléculas foi classificado em dois grupos de acordo com seus graus de atividade biológica. Estes resultados permitem que, projete-se racionalmente novos compostos, potenciais candidatos à síntese e à avaliação biológica.The molecular orbital method AM1 was employed to calculate a set of molecular descriptors for twenty synthetic neolignan derivatives with anti-schistosomiasis activity. The pattern recognition method (principal component analysis PCA and cluster analysis CA and discriminant analysis methods) have been employed to obtain the relationship between the molecular descriptors and biological activity. The set of molecules was classified into two groups according to their degree of biological activity. These results allow us to rationally project new compounds, potential candidates for synthesis and biological evaluation.engLignanasEstrutura molecularAntiesquistossomoseMyristicaceaeAnálise multivariadaStructure-activity relationship of compounds which are anti-schistosomiasis activeinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleALVES, Claudio NahumBARROSO, Lucia PereiraSANTOS, Lourivaldo da SilvaJARDIM, Iselino Nogueirainfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFPAinstname:Universidade Federal do Pará (UFPA)instacron:UFPAORIGINALArtigo_StructureActivityRelationship.pdfArtigo_StructureActivityRelationship.pdfapplication/pdf50905http://repositorio.ufpa.br/oai/bitstream/2011/2565/1/Artigo_StructureActivityRelationship.pdf13184e17d2ef497a746b5aa139e44f09MD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://repositorio.ufpa.br/oai/bitstream/2011/2565/2/license_urlfd26723f8d7edacdb29e3f03465c3b03MD52license_textlicense_texttext/html; charset=utf-80http://repositorio.ufpa.br/oai/bitstream/2011/2565/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-823599http://repositorio.ufpa.br/oai/bitstream/2011/2565/4/license_rdf9e2b7f6edbd693264102b96ece20428aMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://repositorio.ufpa.br/oai/bitstream/2011/2565/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD55TEXTArtigo_StructureActivityRelationship.pdf.txtArtigo_StructureActivityRelationship.pdf.txtExtracted texttext/plain15893http://repositorio.ufpa.br/oai/bitstream/2011/2565/6/Artigo_StructureActivityRelationship.pdf.txt8e03cf7b04b1db8a34cf1012d004fc93MD562011/25652018-01-22 13:38:48.639oai:repositorio.ufpa.br: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Repositório InstitucionalPUBhttp://repositorio.ufpa.br/oai/requestriufpabc@ufpa.bropendoar:21232018-01-22T16:38:48Repositório Institucional da UFPA - Universidade Federal do Pará (UFPA)false |
| dc.title.pt_BR.fl_str_mv |
Structure-activity relationship of compounds which are anti-schistosomiasis active |
| title |
Structure-activity relationship of compounds which are anti-schistosomiasis active |
| spellingShingle |
Structure-activity relationship of compounds which are anti-schistosomiasis active Structure-activity relationship of compounds which are anti-schistosomiasis active ALVES, Claudio Nahum Lignanas Estrutura molecular Antiesquistossomose Myristicaceae Análise multivariada ALVES, Claudio Nahum Lignanas Estrutura molecular Antiesquistossomose Myristicaceae Análise multivariada |
| title_short |
Structure-activity relationship of compounds which are anti-schistosomiasis active |
| title_full |
Structure-activity relationship of compounds which are anti-schistosomiasis active |
| title_fullStr |
Structure-activity relationship of compounds which are anti-schistosomiasis active Structure-activity relationship of compounds which are anti-schistosomiasis active |
| title_full_unstemmed |
Structure-activity relationship of compounds which are anti-schistosomiasis active Structure-activity relationship of compounds which are anti-schistosomiasis active |
| title_sort |
Structure-activity relationship of compounds which are anti-schistosomiasis active |
| author |
ALVES, Claudio Nahum |
| author_facet |
ALVES, Claudio Nahum ALVES, Claudio Nahum BARROSO, Lucia Pereira SANTOS, Lourivaldo da Silva JARDIM, Iselino Nogueira BARROSO, Lucia Pereira SANTOS, Lourivaldo da Silva JARDIM, Iselino Nogueira |
| author_role |
author |
| author2 |
BARROSO, Lucia Pereira SANTOS, Lourivaldo da Silva JARDIM, Iselino Nogueira |
| author2_role |
author author author |
| dc.contributor.author.fl_str_mv |
ALVES, Claudio Nahum BARROSO, Lucia Pereira SANTOS, Lourivaldo da Silva JARDIM, Iselino Nogueira |
| dc.subject.por.fl_str_mv |
Lignanas Estrutura molecular Antiesquistossomose Myristicaceae Análise multivariada |
| topic |
Lignanas Estrutura molecular Antiesquistossomose Myristicaceae Análise multivariada |
| description |
O método do orbital molecular AM1 foi empregado para calcular um conjunto de descritores moleculares para vinte neolignanas sintéticas com atividade anti-esquistossomose. O método de reconhecimento de padrão (análise de componentes principais ACP, análise de conglomerados AC e análise de discriminante) foi utilizado para obter a relação entre a estrutura molecular e a atividade biológica. O conjunto de moléculas foi classificado em dois grupos de acordo com seus graus de atividade biológica. Estes resultados permitem que, projete-se racionalmente novos compostos, potenciais candidatos à síntese e à avaliação biológica. |
| publishDate |
1998 |
| dc.date.issued.fl_str_mv |
1998-12 |
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2012-03-16T22:44:54Z |
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2012-03-16T22:44:54Z |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
| dc.identifier.citation.fl_str_mv |
ALVES, Cláudio Nahum et al. Structure-activity relationship of compounds which are anti-schistosomiasis active. Journal of the Brazilian Chemical Society, São Paulo, v. 9, n. 6, p. 577-582, dez. 1998. Disponível em: <http://www.scielo.br/pdf/jbchs/v9n6/a10v09n6.pdf>. Acesso em: 16 mar. 2012. http://dx.doi.org/10.1590/S0103-50531998000600010. |
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http://repositorio.ufpa.br/jspui/handle/2011/2565 |
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0103-5053 |
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ALVES, Cláudio Nahum et al. Structure-activity relationship of compounds which are anti-schistosomiasis active. Journal of the Brazilian Chemical Society, São Paulo, v. 9, n. 6, p. 577-582, dez. 1998. Disponível em: <http://www.scielo.br/pdf/jbchs/v9n6/a10v09n6.pdf>. Acesso em: 16 mar. 2012. http://dx.doi.org/10.1590/S0103-50531998000600010. 0103-5053 |
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