Molecules 2012, 17(3), 2298-2315; https://doi.org/10.3390/molecules17032298
Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
Luciana Scotti 1,*
, Marcus Tullius Scotti 2
, Edeltrudes de Oliveira Lima 3, Marcelo Sobral da Silva 1, Maria do Carmo Alves de Lima 4, Ivan da Rocha Pitta 4, Ricardo Olímpio de Moura 5, Jaismary Gonzaga Batista de Oliveira 5, Rayssa Marques Duarte da Cruz 5 and Francisco Jaime Bezerra Mendonça, Júnior 5,*
, Edeltrudes de Oliveira Lima 3, Marcelo Sobral da Silva 1, Maria do Carmo Alves de Lima 4, Ivan da Rocha Pitta 4, Ricardo Olímpio de Moura 5, Jaismary Gonzaga Batista de Oliveira 5, Rayssa Marques Duarte da Cruz 5 and Francisco Jaime Bezerra Mendonça, Júnior 5,*
1
Centro de Biotecnologia, Universidade Federal da Paraíba, João Pessoa 50670-910, PB, Brazil
2
Departamento de Engenharia e Meio Ambiente, Universidade Federal da Paraíba, Campus IV, Rio Tinto 58297-000, PB, Brazil
3
Laboratório Micologia, Departamento de Ciências Farmacêuticas, Centro de Ciências da Saúde, Universidade Federal da Paraíba, João Pessoa 50670-910, PB, Brazil
4
Laboratório de Planejamento e Síntese de Fármacos, Departamento de Antibióticos, Universidade Federal de Pernambuco, Recife 50670-910, PE, Brazil
5
Laboratório de Síntese e Vetorização de Moléculas, Departamento de Ciências Biológicas, Universidade Estadual da Paraíba, Rua Horácio Trajano de Oliveira s/n, Cristo Redentor, João Pessoa 58070-450, PB, Brazil
*
Authors to whom correspondence should be addressed.
Received: 30 November 2011 / Revised: 3 February 2012 / Accepted: 21 February 2012 / Published: 24 February 2012
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. View Full-TextKeywords:
2-aminothiophene derivatives; antifungal activity; molecular modelling; computer-aided drug design; density functional theory
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Scotti, L.; Tullius Scotti, M.; de Oliveira Lima, E.; Sobral da Silva, M.; do Carmo Alves de Lima, M.; da Rocha Pitta, I.; Olímpio de Moura, R.; Gonzaga Batista de Oliveira, J.; Duarte da Cruz, R.M.; Bezerra Mendonça, F.J., Júnior. Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities. Molecules 2012, 17, 2298-2315.
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