Rational Design of Antifungal 1,2,4-triazole derivatives by 2D-QSAR Study

Rajesh D. Hunashal , Mahesh B. Palkar

2D-QSAR studies were performed on a set of 35 analogs of 1,2,4-triazole using V-Life Molecular Design Suite (MDS 3.5) QSAR plus module by using Multiple Linear Regression (MLR) and Partial Least Square (PLS) regression methods against fungal strain Aspergillus niger (ATCC 6275). MLR and PLS have shown a very promising antifungal activity prediction results against A.niger. QSAR models were (MLR and PLS) generated by a training set of 25 molecules with correlation coefficient (r²) of 0.7632, 0.7666, and F test of 16.1183, 22.9938 respectively. In the selected descriptors, alignment independent descriptors such as T_N_Cl_5, T_N_O_4, T_C_O_1, T_O_O_3 and G_C_O_1 were the most important descriptors in predicting antifungal activity.