Synthesis and Evaluation of Antioxidant, Antibacterial, and Target Protein-Molecular Docking of Novel 5-Phenyl-2,4-dihydro-3H-1,2,4-triazole Derivatives Hybridized with 1,2,3-Triazole via the Flexible SCH-Bonding

Abstract: Synthesis of some new 5-phenyl-2,4-dihydro-3H-1,2,4-triazole derivatives as hybrids with 1,2,3-triazoles via a flexible bonding, and their antioxidant and antibacterial activity have been studied. IR, H and C NMR spectra have confirmed the chemical structures of the compounds. Antioxidant activity has been compared with BHA as a standard. Several tested compounds have demonstrated highly potent antioxidant activity. Antibacterial activity of the products has been evaluated against Gram-negative (Escherichia coli) and Gram-positive (Staphylococcus aureus) bacteria, and some of those have been characterized as the most potent against E. coli and S. aureus. Molecular docking to the active sites of VIM-2 Metallo-β-Lactamase (MBL) as a target protein has revealed that most compounds have displayed minimal binding energy and good affinity toward the active pocket.