Quantitative Structure-Activity Relationships and Molecular Docking studies of 1.2.4 triazole derivatives as antifungal activity

Cryptococcus neoformans has become a common central nervous system pathogen as the immunocompromised populations enlarge world-wide. In this study, three-dimensional quantitative structure-activity relationship including the comparative molecular field analysis and the comparative molecular similarity index analysis approaches were executed on a series of twenty-five novel triazole derivatives as antifungal agents. So, to develop a 3D-QSAR model we used 20 compounds in the training set affords high values of Q2 (0.560 and 0.571 respectively), and significant values of R2 (0.881 and 0.886 respectively). The 3D-QSAR models produce the contour maps which are afforded much beneficial information to identify the regions responsible for increasing or decreasing the activity. According to on these findings, we have succeeded in proposing three molecules with important activities. Likewise, molecular docking was adopted to study the interactions between a newly proposed molecule A1 and the most active molecule in the dataset (compound 20) with the receptor (PDB: 5TZ1).