Molecular Modeling Studies of Halogenated Imidazoles against 14α- Demethylase from Candida albicans for treating Fungal Infections

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Author(s): Nidhi Rani*, Praveen Kumar, Randhir Singh.

Journal Name: Infectious Disorders - Drug Targets

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Imidazole is one of the most explored and marketed azoles utilized for the treatment of fungal infections. Lanosterol 14α-demethylase (Cytochrome P450DM) is the active target site for azole antifungals. This study emphasized the evaluation of a series of halogenated imidazole analogues using molecular docking studies for anti-Candidal activity. Furthermore, 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 and ADMET study was carried out by using Accelry’s Accord for Excel programme. The docking study indicated that all the imidazole analogues (PS1-PS30) 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. Furthermore, the ADMET study indicated that most of the halogenated imidazoles possessed good absorption, human intestinal absorption, aqueous solubility and blood-brain penetration.

Keywords: Antifungal agents, ADME, 14α-demethylase, Imidazole, Lipinski rule, Molecular docking, Molecular Dynamic Simulation.

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(E-pub Ahead of Print)
DOI: 10.2174/1871526519666181130101054
Price: $95

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