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

Molecules

Luciana Scotti¹  Marcus Tullius Scotti¹  Edeltrudes de Oliveira Lima¹  Marcelo Sobral da Silva¹  Maria do Carmo Alves de Lima¹  Ivan da Rocha Pitta¹  Ricardo Olímpio de Moura¹  Jaismary Gonzaga Batista de Oliveira¹  Rayssa Marques Duarte da Cruz¹ 

[1] ¹Centro de Biotecnologia, Universidade Federal da Paraíba, João Pessoa 50670-910, PB, Brazil

关键词: 2-aminothiophene derivatives;    antifungal activity;    molecular modelling;    computer-aided drug design;    density functional theory;   

DOI  :  10.3390/molecules17032298

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.