Structural Characterization And Qsar Modeling Of 1,2,4-Triazole Derivatives As Alpha-Glucosidase Inhibitors

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.