Sulphonamides are remarkable drug molecules in the fight against human diseases. The synthesis and in silico study of two benzenesulphonamide derivatives, N-(9H-purin-6-yl) benzenesulphonamide and N-(6-oxo-6, 9-dihydro-1H-purin-2-yl) benzenesulphonamide is reported. These derivatives were synthesized through the sulphonylation of adenine and guanine using benzenesulphonyl chloride. Structural elucidation was carried out using ultraviolet-visible (UV-Vis) spectroscopy and Fourier transform infrared (FTIR) spectroscopy. The UV-Vis spectra revealed strong absorption bands confirming extended conjugated systems, while FTIR spectra identified diagnostic functional groups such as N–H, C=O, and S=O vibrations. The compounds were further subjected to in silico molecular docking against acetylcholinesterase (1ZGC) and butyrylcholinesterase (7AIY), with diclofenac serving as a standard drug. Docking results showed favorable binding affinities, with binding energies ranging from −6.6 to −7.1 kcal/mol, accompanied by stabilizing hydrogen bonds, π–π stacking, and hydrophobic interactions within the enzyme active sites. Comparative analysis indicated that N-(6-oxo-6, 9-dihydro-1H-purin-2-yl) benzenesulphonamide demonstrated superior interaction profiles, making it a promising candidate for further anti-inflammatory drug development. The findings provide valuable insights into the potential of purine-based sulphonamide derivatives as dual cholinesterase inhibitors with significant therapeutic applications in managing inflammation and related disorders.
OJARIKRE et al. (Fri,) studied this question.