Synthesis, biological evaluation, and in silico studies of imidazole-linked 1,2,3-triazole heterocycles as antimicrobial agents

In the current research, a novel series of imidazole-linked 1,2,3-triazole heterocycles (5a–5j) was synthesized via copper(I)-catalyzed azide-alkyne click chemistry. The synthesized compounds were characterized and further assessed for their in vitro antimicrobial activity. All the targeted compounds displayed antimicrobial potency with MIC values ranging from 0.0054 to 0.0459 μmol/mL. Among all the synthesized compounds, compounds 5e and 5j were found to be most active against S. aureus and E. coli, with MIC values of 0.0057 and 0.0054 μmol/mL, respectively. Moreover, all the compounds (5a–5j) displayed better antifungal activity against C. albicans than standard fluconazole. Furthermore, the binding energies of all the synthesized compounds were predicted using a molecular docking study. The compounds 5i and 5j exhibited good 3D and 2D binding interaction with active residues PDB:5V5Z and PDB:2XCT, respectively. The ADMET analysis supported the compound’s (5a–5j) potential as a drug-like candidate with a significant pharmacokinetic profile.