Next Article in Journal
Acylated mono-, bis- and tris- Cinchona-Based Amines Containing Ferrocene or Organic Residues: Synthesis, Structure and in Vitro Antitumor Activity on Selected Human Cancer Cell Lines
Previous Article in Journal
Evaluation of Rheological Properties and Swelling Behaviour of Sonicated Scleroglucan Samples
Molecules 2012, 17(3), 2298-2315; doi:10.3390/molecules17032298
Article

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

1,* , 2
, 3
, 1
, 4
, 4
, 5
, 5
, 5
 and Junior 5,*
Received: 30 November 2011; in revised form: 3 February 2012 / Accepted: 21 February 2012 / Published: 24 February 2012
Download PDF [442 KB, uploaded 18 June 2014]
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.
Keywords: 2-aminothiophene derivatives; antifungal activity; molecular modelling; computer-aided drug design; density functional theory 2-aminothiophene derivatives; antifungal activity; molecular modelling; computer-aided drug design; density functional theory
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

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., Junior. 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.

AMA Style

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 RM, Bezerra Mendonça FJ, Junior. Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities. Molecules. 2012; 17(3):2298-2315.

Chicago/Turabian Style

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, Junior. 2012. "Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities." Molecules 17, no. 3: 2298-2315.


Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert