Abstract

Aims: In this research, a group of triazole derivatives with CYP51 inhibitory activity was subjected to a docking study followed by a quantitative structure-activity relationship (QSAR) analyses. Methods: Desired azoles were built using the HyperChem program and conformational studies were performed through a semi-empirical method. A docking study on all of the compounds was performed using the AutoDock program. For this QSAR study, different descriptors were calculated. Results: Docking results revealed the azole-heme coordination, hydrogen bond, π-π and π-cation interactions were involved in the drug-receptor interactions. The developed QSAR model indicated the importance of atomic van der Waals volumes and atomic electro statistics volume on the potency of this group of ligands. The sum of the IDDE, SAA, P1s, Mor17m and DX were identified as the most significant descriptors that affected the biological response. The developed QSAR model was statistically significant according to the validation parameters. Conclusion: According to the results of the docking and QSAR studies, the entire designed compound showed a good inhibition effect on the active site of the enzyme.