Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine

The new (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (PY4DA) compound was synthesis with condensation of pyridine-4-carboxaldehyde and sulfadiazine, and characterized with FTIR, ¹HNMR and UV-Visible spectroscopy. The compound compared with experimental and theoretical method, the theoretical method used for Density Functional Theory (DFT). The FTIR were computed from DFT method with B3LYP/6311++G(d,p) basic set. The ¹HNMR calculated from standard GIAO method and DMSO used as a solvent. The UV–Vis spectrum calculated from Time Defendant Density Functional Theory (TD-DFT) method with B3LYP/6311++G(d,p) basic set level, and solvent used for DMSO. The physical properties (ADMET) of the compound PY4DA were calculated from Swiss ADME online tool. The antimicrobial activity studied with disk well diffusion method with four various concentrations like 25, 50, 75, and 100 mg/l. The molecular docking studies were calculated from Auto-dock/Vina software. Protein preparation and Docking output result visualization using software Discovery Studio.