Synthesis, Spectral Analysis, Antimicrobial Evaluation, Molecular Modelling, DFT, TD‐DFT and SAR Studies of Novel 4,5,6,7‐Tetrabromo‐1H‐benzod1,2,3triazole Derivatives

Abstract This study evaluated 14 new 4,5,6,7‐tetrabromo‐1 H ‐benzod1,2,3triazole derivatives (3a‐n) for their antimicrobial activities, identifying compound 3k as the most effective. In vivo oral toxicity tests confirmed its non‐toxic nature. Predictive ADME analysis indicated favorable drug development properties. Molecular docking and dynamics studies were performed to investigate the interactions of compound 3k with Mycobacterium TB (PDB ID 2X22) and glucosamine‐6‐phosphate synthase (PDB ID 2VF5). The reactivity properties and reactive sites were determined using DFT‐derived HOMO and LUMO orbitals, along with MEP, and ESP maps, providing insights into the electron density, electrophilicity, and nucleophilicity. The electronic properties of the TD‐DFT and IEFPCM models were analyzed in solvents such as acetonitrile, ethanol, and DMSO and results were compared using UV‐Vis spectroscopy. Structural–activity relationship (SAR) investigations elucidated biological activities.