Synthesis and antimicrobial activity of new N -sulfamoylaziridines hybrid molecules: molecular docking, ADME and DFT studies

The combination of sulfonamide and aziridine can produce a molecule possessing both antibacterial properties associated with sulfonamides and reactive characteristics typical of aziridines. In this study, new sulfonamide-aziridine derivatives were designed and successfully synthesized using chlorosulfonylisocyanate, various amines, and dibromoethane as starting materials. The compounds were obtained in good yield, and their chemical structures were determined by 1H NMR and HRMS spectra. All the newly synthesized derivatives were assessed for their antimicrobial activity against bacterial and fungal strains: S. aureus, E. cloacae, Moraxella lacunata, P. aeruginosa, C. albicans, C. krusei, and C. lusitaniae. A theoretical study of the synthesized compounds using DFT and molecular docking was conducted to elucidate their chemical reactivity and confirm their stability within the biological target cavity.