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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. November 2005, Volume 4, Number 11, 803-812

Structure-Antifungal Activity Relationships of Some Organic Compounds with Varying Number of Hydroxyl Groups for their Inhibition of Colletotrichum gloeosporioides
Eugene Sebastian J. Nidiry
Internet Electron. J. Mol. Des. 2005, 4, 803-812

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Abstract:
Hydroxyl group(s) is (are) present in some compounds, which are antifungal as well as in some which promote fungal growth. It was thought interesting to study the structure-antifungal activity relationships of some common alcohols, phenols and carboxylic acids with varying number of hydroxyl groups. Poisoned food technique was used in the determination of percent mycelial growth inhibition of Colletotrichum gloeosporioides by the compounds on potato-dextrose-agar medium and probit analysis was used for the computation of median effective concentrations. Evaluation of ClogP values for all compounds was done using Rekker fragment constants. Multiple regression analysis was used in the QSAR study. The very large variation in median effective concentrations ranging from more than 50000 mg/L [pEC50 (moles/L) = 0.19] in the case of glycerol to less than 50 mg/L [pEC50 (moles/L) = 3.50] in the case of 2-naphthol shows the dramatic effect of the environment within the molecule on the antifungal activity of compounds with hydroxyl groups. While monohydroxy alcohols in general exhibit antifungal activity, the presence of another hydroxyl group has adverse effect on the activity. Introduction of hydroxyl group appears to have detrimental effect on the antifungal activity of aliphatic and aromatic carboxylic acids also. However, substantial differences among the antifungal activities of dihydroxy and trihydroxy phenols indicate that the positions of the hydroxyl groups also play their roles in their activities. The reduction in lipophilicity of the molecule on the introduction of additional hydroxyl groups can be attributed as the reason for the detrimental effect on the antifungal activity of alcohols and carboxylic acids. In the case of phenols, in addition to reduction in lipophilicity, positions of the hydroxyl groups also play their roles in the determination of antifungal activity.

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