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- W2062460962 abstract "Campos moleculares extraídos de aplicativos utilizados em estudos de QSAR-3D apresentam, em geral, grande número de informações, muitas vezes irrelevantes na expressão da atividade biológica. O programa Volsurf converte as informações presentes em mapas de energia de interação tridimensionais em número reduzido de descritores bidimensionais que se caracterizam como de fácil entendimento e interpretação. Assim, foram avaliados, neste estudo, dezoito derivados 5-nitro-2-tiofilidênicos com atividade antimicrobiana frente a Staphylococcus aureus multi-resistente, correlacionando as características tridimensionais destes ligantes com a referida atividade. Para o desenho e conversão tridimensional dos ligantes foram utilizados os aplicativos Sybyl (Tripos Inc) e CORINA (Molecular Networks GmbH Computerchemie), respectivamente. Os campos de interação molecular foram calculados no programa GRID (Molecular Discovery Ltd). A aplicação do programa Volsurf (Molecular Discovery Ltd) resultou em modelo estatisticamente robusto (r² = 0,93, q² = 0,87) com 48 descritores estruturais, mostrando ser a hidrofobicidade propriedade fundamental no condicionamento da atividade antimicrobiana." @default.
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- W2062460962 date "2007-06-01" @default.
- W2062460962 modified "2023-09-24" @default.
- W2062460962 title "Estudos de QSAR-3D em derivados 5-nitro-2-tiofilidênicos com atividade frente a Staphylococcus aureus multi-resistente" @default.
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