Structural characterization and QSAR modeling of 1,2,4-triazole derivatives as α-glucosidase inhibitors

Abstract

In order to identify potential new drugs that could be useful in preventing and treating diabetes, we benchmarked several exchange–correlation functionals and ab initio methods to accurately describe the structural, electronic and vibrational properties of 1,2,4-triazole (Tz) and 1,2,4-triazolone (TzO). This theoretical approach was employed to develop a QSAR model to correlate the quantum chemical descriptors of 1,2,4-triazolone derivatives with their antidiabetic activity. The best statistically significant correlations between the biological activity and the descriptors were generated after a multiple linear regression (MLR) analysis. A QSAR model was successfully developed and a good correlation between the experimental and predicted activity values was described.