Evaluation of Antimicrobial Activity of Some Hybrids of Pyrimidine-Azole Derivatives along with Molecular docking study

Despite extensive research on antimicrobial drugs, efforts to find suitable alternatives to older drugs have not been very successful yet, due to microbial resistance. Heterocycles including azole and pyrimidine derivatives were used to design antimicrobial activity in this research, 12 novel pyrimidine-azole derivatives (3a-3l) that were previously synthesized were screened for their antibacterial and antifungal activities by using CLSI standard method. In this study, we used four species of bacteria, seven species of fungi, and five species of yeast. Molecular docking studies were also performed to investigate their binding mode and orientation toward lanosterol 14-α- demethylase (CYP51), as a plausible mechanism of azole antifungal compounds. The biological results showed that none of the compounds had antibacterial and antifungal effects compared to the control drugs. The molecular docking study showed that the compounds had a low binding affinity in the active site of the lanosterol 14-α- demethylase target, which confirmed the weak antifungal and antibacterial activities of these compounds.