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Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities

2012; Multidisciplinary Digital Publishing Institute; Volume: 17; Issue: 3 Linguagem: Inglês

10.3390/molecules17032298

1433-1373

Luciana Scotti, Marcus Tullius Scotti, Edeltrudes de Oliveira Lima, Marcelo Sobral da Silva, Maria do Carmo Alves de Lima, Ivan da Rocha Pitta, Ricardo Olímpio de Moura, Jaismary Gonzaga Batista de Oliveira, Rayssa Marques Duarte da Cruz, Francisco Jaime Bezerra Mendonça,

Essential Oils and Antimicrobial Activity

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.