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Hierarchically weighted principal component analysis method was employed to assess the inhibitory potency of different antifungal azoles to Candida albicans lanosterol-14α-demethylase. Information regarding the molecular properties and biological activity of the antifungal azoles was utilized for evaluation. The molecular weight, complexity, heavy atom count, and rotatable count were identified as the most significant variables describing the inhibitory potency of the antifungal drugs. Newer generation drugs including itraconazole and fluconazole were identified to have better inhibitory potency than bifonazole and clotrimazole. The present study illustrated a method providing an effective approach in classifying antifungal azoles based on molecular properties and biological activity for possible synthesis of newer generation antifungal drugs for a better and more effective treatment of fungal infections.

current research in environmental and applied mycology (journal of fungal biology)

Hierarchically weighted principal component analysis evaluation of antifungal azoles inhibitory potency on lanosterol-14α-demethylase in Candida albicans