Abstract

Azole antifungal agents, which are widely used as antifungal antibiotics, inhibit cytochrome P450 sterol 14 alpha-demethylase (CYP51). In this research, a group of 1-methylimidazole derivatives were synthesized for evaluation as antibacterial and antifungal agents. Antimicrobial evaluation revealed that some of these compounds exhibited significant antimicrobial activities against tested pathogenic fungi and bacteria, wherein compounds 3 and 8 were most potent. To find the action mechanism, all of these compounds were subjected to docking studies using the AutoDock 4.2 program. The results show that all of the azoles (2 - 5, 7, and 8) interacted with 14 alpha-DM, wherein azole - heme coordination, hydrogen binding, and -cation interactions were involved in the drug - receptor interaction. These studies offer some useful references in order to understand the action mechanism; moreover, performing the molecular design or modification of this series as a lead compound can assist in identifying new and potent antimicrobial agents.