Turkish Journal of Medical Sciences

Abstract: QSAR analysis of some 5- or 6-methyl-2-substituted benzoxazoles/ benzimidazoles was studied for the antifungal activity against C. albicans using Hansch analysis. Prediction for the lead optimization in this QSAR analysis was described by the description of various hydrophobic, electronic, steric and structural parameters related to positions R₁, R₂, R₅, R₆, X, Y. The cross-validation method was also applied to the data set in order to prove the predictive power by using the BILIN statistical software. The resulting QSAR revealed that substitution at position Y with the CH₂ group was significant for the improved antifungal activity. Moreover, hydrophobic properties of the substituents at position R₂ are indicative for the antifungal activity against C. albicans.

Key Words: Benzoxazole, Benzimidazole, Antifungal activity, QSAR, Hansch analysis