title: Experimental methodologies and evaluations of computer-aided drug design methodologies applied to a series of 2-aminothiophene derivatives with antifungal activities.
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.
authors.affiliation: Centro de Biotecnologia, Universidade Federal da Paraíba, João Pessoa 50670-910, PB, Brazil. luciana.scotti@gmail.com
authors.forename: Luciana
authors.initials: L
authors.lastname: Scotti
authors.forename: Marcus
authors.initials: M
authors.lastname: Tullius Scotti
authors.forename: Edeltrudes
authors.initials: E
authors.lastname: de Oliveira Lima
authors.forename: Marcelo
authors.initials: M
authors.lastname: Sobral da Silva
authors.forename: Maria
authors.initials: M
authors.lastname: do Carmo Alves de Lima
authors.forename: Ivan
authors.initials: I
authors.lastname: da Rocha Pitta
authors.forename: Ricardo
authors.initials: R
authors.lastname: Olímpio de Moura
authors.forename: Jaismary
authors.initials: J
authors.lastname: Gonzaga Batista de Oliveira
authors.forename: Rayssa Marques
authors.initials: RM
authors.lastname: Duarte da Cruz
authors.forename: Francisco Jaime
authors.initials: FJ
authors.lastname: Bezerra Mendonça Junior
mesh_terms: D000935:Antifungal Agents / Q000494:pharmacology*; D002175:Candida / Q000187:drug effects; D003198:Computer Simulation; D017076:Computer-Aided Design; D003455:Cryptococcus neoformans / Q000187:drug effects; D015195:Drug Design; D020128:Inhibitory Concentration 50; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D009570:Nitriles / Q000494:pharmacology*; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013499:Surface Properties; D013876:Thiophenes / Q000494:pharmacology*
chemical_list: D000935:Antifungal Agents; D009570:Nitriles; D013876:Thiophenes