DOCKING STUDY OF FLUORO SUBSTITUTED IMIDAZOLE DERIVATIVES AS 14Α-DEMETHYLASE INHIBITORS
Imidazole is one of the most explored and marketed azole, used for the treatment of fungal infections. Lanosterol 14α-demethylase (Cytochrome P450DM) is the active target site for azole antifungals. This study involved the anti-Candidal evaluation of a series of fluorosubstituted imidazole analogues via molecular docking studies. Further the model was refined by molecular dynamic simulation. The imidazole analogues were prepared using Chem sketch and molecular docking was performed using Molergo Virtual Docker program. In order to accept a molecule as a drug, the molecule should have certain properties which were predicted through Lipinski rule of five and ADMET study which was carried out using Accelry’s Accord for Excel programme. The docking study indicated that all the imidazole analogues (PN1-PN24) and standard drugs i.e., Ketoconazole, Miconazole and Clotrimazole possessed interaction with protein residue, heme cofactor and water molecule positioned above Heme cofactor of 14α-demethylase.