Photoluminescence property and solvation studies on (E)-N-(pyrimidin-2yl)-4-((3,4,5-trimethoxy benzylidede) amino) benzene sulfonamide; Synthesis, structural, topological analysis, antimicrobial activity and molecular docking studies

The Schiff base was synthesized from primary amine (aromatic or aliphatic) and carbonyl compounds (aldehyde or ketone) by nucleophilic addition, forming a hemiaminal, followed by a dehydration reaction to generate an imine (azomethine) compound. The Infrared, ultraviolet, fluorescence, and ¹H-¹³CNMR characterization studies were analyzed in an experimental and theoretical way. Theoretically, this work is investigated by Gaussian software using DFT/WB97XD/cc-pVDZ basis set. In the fluorescence study, our synthesized compound showed good fluorescence properties, and wavelength is 355 and 683 nm, respectively. In the local energy decomposition (LED) analysis, we find the decomposition energy −10.41 kcal/mol. The Multiwfn was used to analyze the topological studies to find the main binding sites and weak interactions. Compared to the experimental and theoretical UV–vis analysis, our synthesized compound shows good wavelength, which is 294 nm for theoretical and 299 nm for experimental. The FMO, MEP, and NBO are also calculated and deeply explained. A Swiss-ADME is used for a pharmacological study to find out if the TMBDA molecule has pharmacological properties. Auto-dock is used to do a docking study on the proteins from staphylococcus aureus (5 M18) and candida albicans (4LEB) with TMBDA. The synthesized compound shows good antimicrobial activity when compared to the standard.