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Int J Mol Sci. 2008 Dec;9(12):2407-23. doi: 10.3390/ijms9122407. Epub 2008 Dec 2.

QSAR study of antimicrobial 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives using different chemometric tools.

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1
Department of Medicinal Chemistry, Isfahan University of Medical Sciences, Iran. Sabet@pharm.mui.ac.ir

Abstract

A series of 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives were subjected to quantitative structure-antimicrobial activity relationships (QSAR) analysis. A collection of chemometrics methods, including factor analysis-based multiple linear regression (FA-MLR), principal component regression (PCR) and partial least squares combined with genetic algorithm for variable selection (GA-PLS) were employed to make connections between structural parameters and antimicrobial activity. The results revealed the significant role of topological parameters in the antimicrobial activity of the studied compounds against S. aureus and C. albicans. The most significant QSAR model, obtained by GA-PLS, could explain and predict 96% and 91% of variances in the pIC(50) data (compounds tested against S. aureus) and predict 91% and 87% of variances in the pIC(50) data (compounds tested against C. albicans), respectively.

KEYWORDS:

3-Hydroxypyridine-4-one; 3-hydroxypyran-4-one; Chemometrics; QSAR

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