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The azole class of compounds is the most popular among the antifungal classes because of its lower toxicity, higher efficacy, and a broad spectrum of activity. Ergosterol is the main component of the fungal cell membrane. Inhibition of the 14α-demethylase enzyme will result in decreased ergosterol synthesis. Ergosterol plays a hormone-like role in fungal cells, which stimulates growth. The net effect of azoles is inhibition of fungal growth. In this research, a group of azole derivatives with CYP51 inhibitory activity was subjected to a docking study, followed by toxicity risk assessment. Materials & Methods: This research is a descriptive-analytic study. In order to investigate the mode of the benzimidazole oxime ether derivatives coupling with the enzyme active site, at first, the chemical structures of all compounds were designed using the ChemBioDraw Ultra14.0 software. Then to maximize energy efficiency, they were exported into the HyperChem software package. Docking study was performed using the Auto Dock Vina program. Then the results were analyzed utilizing the Molegro Virtual Docking software. At the final stage, the toxicity risk assessment of compounds was performed using the OSIRIS program. Findings: According to docking study results, the main bonds in drug-receptor interactions are azole-heme coordination, the hydrogen bond, and hydrophobic interactions. Among all studied compounds, the best docking results are related to combination No.1 (imidazole heterocyclepathic compound). In fact, this compound had the most negative ΔGbind (-9.17 Kcal/mol), which indicated favorable interactions with the key amino acid residues at the active site of CYP51. Discussion & conclusions: According to the results of docking studies and the evaluation of toxicity risk, it can be concluded that combination No. 1(imidazole heterocycle-pathic compound) in comparison with fluconazole reference compound might be considered a more effective inhibitor of the CYP51 enzyme.

Molecular Docking Study and Toxicity Risk Assessment of Some Novel Benzimidazole Oxime Ether Derivatives as CYP51 Inhibitors