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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

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Author(s): 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

Journal: Molecules
ISSN 1420-3049

Volume: 17;
Issue: 3;
Start page: 2298;
Date: 2012;
Original page

Keywords: 2-aminothiophene derivatives | antifungal activity | molecular modelling | computer-aided drug design | density functional theory

ABSTRACT
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.

Tango Jona
Tangokurs Rapperswil-Jona

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