Synthesis, structural, spectral, computational, docking and biological activities of Schiff base (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide from 5-bromosalicylaldehyde and sulfadiazine

The newly synthesized, characterized, and theoretically investigated Schiff base compound (E)-4-bromo-2-hydroxybenzylidene) amino)-N-(pyrimidin-2-yl) benzenesulfonamide (5BRSDA). Sulfadiazine and 5-bromosalicylaldehyde Schiff-base were the building blocks for the new compound. We were surprised by the variety in the structure of the results. By employing density functional theory (DFT), researchers were able to analyze the new compound molecular properties, geometric optimization, vibrational, frontier molecular orbitals, and energy evaluation. In addition, disc well diffusion was used to test the compounds antibacterial and antifungal properties. As compared to free ligands, the compound had a more potent pathogenic effect on the tested microbes, according to the findings. An in-depth molecular docking study on 1NTA provided new information about the inhibitory effects it has on pathogenic microbes. When compared to a literature survey, comparative analysis revealed that the titled compound had higher antibacterial and antifungal activity.