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

被引：30

作者：

Scotti, Luciana ^{[1
]}

Scotti, Marcus Tullius ^{[2
]}

Lima, Edeltrudes de Oliveira ^{[3
]}

da Silva, Marcelo Sobral ^{[1
]}

Alves de Lima, Maria do Carmo ^{[4
]}

Pitta, Ivan da Rocha ^{[4
]}

de Moura, Ricardo Olimpio ^{[5
]}

Batista de Oliveira, Jaismary Gonzaga ^{[5
]}

Duarte da Cruz, Rayssa Marques ^{[5
]}

Bezerra Mendonca Junior, Francisco Jaime ^{[5
]}

机构：

[1] Univ Fed Paraiba, Ctr Biotecnol, BR-50670910 Joao Pessoa, PB, Brazil

[2] Univ Fed Paraiba, Dept Engn & Meio Ambiente, BR-58297000 Rio Tinto, PB, Brazil

[3] Univ Fed Paraiba, Ctr Ciencias Saude, Dept Ciencias Farmaceut, Lab Micol, BR-50670910 Joao Pessoa, PB, Brazil

[4] Univ Fed Pernambuco, Dept Antibiot, Lab Planejamento & Sintese Farmacos, BR-50670910 Recife, PE, Brazil

[5] Univ Estadual Paraiba, Dept Ciencias Biol, Lab Sintese & Vetorizacao Mol, BR-58070450 Joao Pessoa, PB, Brazil

来源：

MOLECULES | 2012年 / 17卷 / 03期

关键词：

2-aminothiophene derivatives; antifungal activity; molecular modelling; computer-aided drug design; density functional theory; CANDIDA-KRUSEI; MOLECULAR DESCRIPTORS; THIOPHENE; MODELS; VOLSURF; STRAIN; AGENTS; QSAR;

D O I：

10.3390/molecules17032298

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

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.

引用

页码：2298 / 2315

页数：18

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