Structure-activity relationship of compounds which are anti-schistosomiasis active
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 be...
| Autor principal: | ALVES, Claudio Nahum |
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| Outros Autores: | BARROSO, Lucia Pereira, SANTOS, Lourivaldo da Silva, JARDIM, Iselino Nogueira |
| Grau: | Artigo |
| Idioma: | eng |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: |
http://repositorio.ufpa.br/jspui/handle/2011/2565 |
| Resumo: |
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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. |