Synthesis and Molecular Docking Study of Benzimidazole-Triazole Derivatives as Antifungal Agents

Drugs comprising benzimidazole-triazole structure have become increasingly clinically significant in recent years, making them more efficient scaffolds in medicinal chemistry. Due to their numerous biological characteristics, these moieties have gained tremendous attention. The objective of the current study was to effectively synthesize a new series of benzimidazole-triazole analogues. Within the scope of this study, potential benzimidazole-triazole derivatives (7a–7e) were synthesized according to the methods we used before and antifungal activity tests were performed. The structures of these hybrids were elucidated using NMR, mass spectrometry, and elemental analysis. Then the antifungal activity of these hybrid compounds were tested in-vitro against Candida krusei, Candida albicans, Candida glabrata, and Candida parapsilopsis. Compounds 7a and 7b showed highest activity, with 0.97 and#181;g/ml minimum inhibitory concentration. Then evaluation of the molecular interactions between compounds 7a and 7b and the fungal cytochrome P450 lanosterol 14α-demethylase protein was performed using in silico docking simulations. To demonstrate the new compoundsand#39; druggability, in-silico pharmacodynamics and ADMET characteristics were also performed. The findings of this study suggest that the compounds 7a and 7b could be useful leads for the development of new 14α -demethylase inhibitors.