Synthesis, Computational, Electronic spectra, and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide

The 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (BENDA) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on BENDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the BENDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 5UVC protein.