In-Silico Design of New Triazole Analogs Using Qsar and Molecular Docking Models

The 3D-QSAR using CoMFA and CoMSIA were carried out on series of novel triazole analogues as antifungal agents specially to treat candida albicans. The CoMFA and CoMSIA models using twelve molecules in the training set gives a Q2of 0.53 and 0.34 respectively, and high values of R2 (0.99 and 0.96 respectively). CoMFA and CoMSIA models produce the contour maps to figure out the structural requirements that influence the activity and consequently propose new molecules with high predicted activities. Molecular docking was performed to affirm the stability of the predicted compounds in the receptor with PDB code: 4uym.