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

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 dr...

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Autores principales: Scotti, Luciana, Tullius Scotti, Marcus, de Oliveira Lima, Edeltrudes, Sobral da Silva, Marcelo, do Carmo Alves de Lima, Maria, da Rocha Pitta, Ivan, Olímpio de Moura, Ricardo, Gonzaga Batista de Oliveira, Jaismary, Duarte da Cruz, Rayssa Marques, Bezerra Mendonça, Francisco Jaime
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269054/
https://www.ncbi.nlm.nih.gov/pubmed/22367025
http://dx.doi.org/10.3390/molecules17032298
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author Scotti, Luciana
Tullius Scotti, Marcus
de Oliveira Lima, Edeltrudes
Sobral da Silva, Marcelo
do Carmo Alves de Lima, Maria
da Rocha Pitta, Ivan
Olímpio de Moura, Ricardo
Gonzaga Batista de Oliveira, Jaismary
Duarte da Cruz, Rayssa Marques
Bezerra Mendonça, Francisco Jaime
author_facet Scotti, Luciana
Tullius Scotti, Marcus
de Oliveira Lima, Edeltrudes
Sobral da Silva, Marcelo
do Carmo Alves de Lima, Maria
da Rocha Pitta, Ivan
Olímpio de Moura, Ricardo
Gonzaga Batista de Oliveira, Jaismary
Duarte da Cruz, Rayssa Marques
Bezerra Mendonça, Francisco Jaime
author_sort Scotti, Luciana
collection PubMed
description 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.
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spelling pubmed-62690542018-12-20 Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities Scotti, Luciana Tullius Scotti, Marcus de Oliveira Lima, Edeltrudes Sobral da Silva, Marcelo do Carmo Alves de Lima, Maria da Rocha Pitta, Ivan Olímpio de Moura, Ricardo Gonzaga Batista de Oliveira, Jaismary Duarte da Cruz, Rayssa Marques Bezerra Mendonça, Francisco Jaime Molecules Article 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. MDPI 2012-02-24 /pmc/articles/PMC6269054/ /pubmed/22367025 http://dx.doi.org/10.3390/molecules17032298 Text en © 2012 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Scotti, Luciana
Tullius Scotti, Marcus
de Oliveira Lima, Edeltrudes
Sobral da Silva, Marcelo
do Carmo Alves de Lima, Maria
da Rocha Pitta, Ivan
Olímpio de Moura, Ricardo
Gonzaga Batista de Oliveira, Jaismary
Duarte da Cruz, Rayssa Marques
Bezerra Mendonça, Francisco Jaime
Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title_full Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title_fullStr Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title_full_unstemmed Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title_short Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities
title_sort experimental methodologies and evaluations of computer-aided drug design methodologies applied to a series of 2-aminothiophene derivatives with antifungal activities
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269054/
https://www.ncbi.nlm.nih.gov/pubmed/22367025
http://dx.doi.org/10.3390/molecules17032298
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