期刊
MOLECULES
卷 17, 期 3, 页码 2298-2315出版社
MDPI AG
DOI: 10.3390/molecules17032298
关键词
2-aminothiophene derivatives; antifungal activity; molecular modelling; computer-aided drug design; density functional theory
资金
- Brazilian National Research Council (CNPq)
- UEPB
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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