RESUMO

Fifty 2-[(arylidene)amino]-4,5-cycloalkyl[b]thiophene-3-carbonitrile derivatives were screened for their in vitro antifungal activities against Candida krusei and Cryptococcus neoformans. Based on experimentally determined minimum inhibitory concentration (MIC) values, we conducted computer-aided drug design studies [molecular modelling, chemometric tools (CPCA, PCA, PLS) and QSAR-3D] that enable the prediction of three-dimensional structural characteristics that influence the antifungal activities of these derivatives. These predictions provide direction with regard to the syntheses of new derivatives with improved biological activities, which can be used as therapeutic alternatives for the treatment of fungal infections.

Assuntos

Antifúngicos/farmacologia , Desenho Assistido por Computador , Desenho de Fármacos , Nitrilas/farmacologia , Tiofenos/farmacologia , Candida/efeitos dos fármacos , Simulação por Computador , Cryptococcus neoformans/efeitos dos fármacos , Concentração Inibidora 50 , Testes de Sensibilidade Microbiana , Modelos Moleculares , Análise de Componente Principal , Relação Quantitativa Estrutura-Atividade , Análise de Regressão , Propriedades de Superfície