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Int. J. Mol. Sci. 2008, 9(12), 2407-2423; doi:10.3390/ijms9122407
Article

QSAR Study of Antimicrobial 3-Hydroxypyridine-4-one and 3-Hydroxypyran-4-one Derivatives Using Different Chemometric Tools

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Received: 23 September 2008 / Revised: 18 October 2008 / Accepted: 24 November 2008 / Published: 2 December 2008
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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 pIC50 data (compounds tested against S. aureus) and predict 91% and 87% of variances in the pIC50 data (compounds tested against C. albicans), respectively.
Keywords: 3-Hydroxypyridine-4-one; 3-hydroxypyran-4-one; QSAR; Chemometrics 3-Hydroxypyridine-4-one; 3-hydroxypyran-4-one; QSAR; Chemometrics
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.

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Sabet, R.; Fassihi, A. QSAR Study of Antimicrobial 3-Hydroxypyridine-4-one and 3-Hydroxypyran-4-one Derivatives Using Different Chemometric Tools. Int. J. Mol. Sci. 2008, 9, 2407-2423.

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