Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene)amino)benzenesulfonamide from sulfanilamide and thiophene-2-carbalaldehyde

The Schiff base 4-((thiophene-2-ylmethylene)amino)benzenesulfonamide (M3) was synthesised by reacting thiophene-2-carbalaldehyde and sulfanilamide; the resulting compound was confirmed by the various characterization studies. The M3 compared with an experimental and theoretical method. The theoretic studies used the DFT method using Gaussian software. The structure was optimized on B3LYP/631G and cc-pVDZ basis. The NMR is calculated with cc-pVDZ basis, and compared experimental studies, it is showing good results. The IR is done on above mentioned two basis sets. The Swiss ADME is used to calculate the physicochemical properties and shows a good bioactive score. The Multiwfn is used calculate the ELF, LOL, ALIE, and RDG. Docking study is done by Auto-dock, the compound M3 interacted with Staphylococcus aureus (4EMW) protein and shows a good binding affinity score.