Design, Synthesis and Molecular Docking Study for New Heterocyclic Derivatives

Abstract

Due to the evolution of resistance to many traditional antibacterial medications, bacterial infections pose a severe threat to healthcare providers. As a result, there are unmet medical needs for new bacterial targets and antimicrobials. Antimicrobial activity of triazole and tetrazole derivatives is well recognized. The activity spectrum of a variety of novel triazole and tetrazole derivatives against two types of microorganisms Gram-positive bacterial strains and Gram-negative bacterial strains was examined in this work. The most active compounds were 12t and 13t, with minimum inhibitory doses ranging from 1.12 to 1.43 g/mL. According to the results of molecular modeling, heterocyclic derivatives offer a lot of potential. The docking scores for all heterocyclic compounds ranged from 5.48 to 7.02 kcal/mol. The docking scores for the 1,2,3- triazole derivatives (10t and 11t) ligands against (1ecl) protein were 6.51 and 5.45 kcal/mol, respectively, which were less optimum than the binding energies predicted for tetrazole derivatives (12t and 13t) (6.91 and 7.02 kcal/mol). As a result of our findings, these triazole and tetrazole compounds could be antibacterial medication candidates with significant against the two types that was studies.