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QSAR studies of a number of triazole antifungal alcohols

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Nowaczyk A., Modzelewska-Banachiewicz B.

Open Chemistry

2010

vol. 8

issue 2

440-447

The activity of fungicide agents containing a quinazolinone ring was described using the quantitative structure-activity relationship (QSAR) model by applying it to data taken from literature. The title compounds exhibit two important types of activity against certain fungal pathogens, i.e. activity against yeast and activity against filamentous fungi. A correlation between both antifungal activities (e.g. FA(yst) and FA(ff)) and physicochemical parameters such as the logarithm of the n-octanol/water partition coefficient (log P), the polarizability (P), the global minimum energy (TE), the energy difference between the frontier molecular orbital (DELH) and the molar refractivity (MR), was established using multiple linear regression. The molecular descriptors of the antifungal agents were obtained by quantum chemical calculations combined with molecular modeling calculations. Statistical analysis shows that the antifungal activity depends mainly on the calculated partition coefficients, log P, of the compounds. Bi-parametric models reveal that antifungal activity relates linearly to log P and P. [...]

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1 Open Chemistry

1 2010

1 Modzelewska-Banachiewicz B.

1 Nowaczyk A.

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QSAR studies of a number of triazole antifungal alcohols