Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. March 2002, Volume 1, Number 3, 134-141

Quantitative Structure-Activity Relationships on Lipoxygenase Inhibitors Dimitra Hadjipavlou-Litina and Eleni Pontiki Internet Electron. J. Mol. Des. 2002, 1, 134-141

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Abstract:
The control of leukotrienes biosynthesis through the inhibition of the enzyme 5-lipoxygenase represents a potential new method of treating several diseases. Several quinonoid derivatives inhibiting 5-lipoxygenase were collected from the literature. For them a quantitative structure-activity relationship study was performed in order to provide a simple description of the physicochemical parameters which are involved in the lipoxygenasequinones site of action. The analysis was done by using the C-QSAR suite of programs (Biobyte). The evaluation of the quantitative structure-activity relationships (QSAR) revealed that the primary physicochemical feature influencing the in vitro LOX inhibitory potencies of these compounds is the hydrophobicity of the molecule. A significant correlation was observed between the CMR of the studied molecules and the in vitro inhibitory activity. The QSAR study also demonstrated that the inhibitory activity is lowered by the presence of a carboxylic or a phenyl group.

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