G-QSAR studies of novel 1,2,4triazolo [3,4-b]-1,3,4-thiadiazole derivatives

In the present work, we have studied group quantitative structure–activity relationship (G-QSAR) to understand the correlation between the structures of a new emerging family of 1,2,4-triazolo [3,4-b]-1,3,4-thiadiazole derivatives and their antifungal activities. We have developed descriptive validated models, for development of newer antifungal agents containing the thiadiazole linked triazole pharmacophore. These studies have been performed on V-Life molecular design suite (MDS) software. For model validation, the dataset was divided into various training and test sets using sphere exclusion method. The developed G-QSAR models were found to be statistically significant with respect to training (r²>0.7), cross-validation (q²>0.5), and external validation (pred_r²>0.5). The developed G-QSAR model suggests that the nature of substitution on one of the aryl fragment is highly influential in determining biological activity.

Author(s): Mayura A. Kale and Kirtee G. Baheti

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