Gungor_2022_Chem.Biodivers__

Mono(M1-M5)- and di(DM1-DM5)-sulfonamide derivatives were synthesized by the reaction of 4-iodobenzenesulfonyl chloride compound and aniline derivatives in basic medium. The structures of the synthesized sulfonamide derivatives were characterized by spectroscopic and X-ray diffraction methods. All compounds were screened for their acetylcholinesterase (AChE) inhibitory studies and 2,2-diphenyl-1-picrylhydrazil (DPPH) radical scavenging activities. Among the compounds tested, compound M1 showed the best activity against both AChE (IC 50 = 42.09 microg/mL for AChE) and DPPH (IC 50 = 9.94 microg/mL for DPPH). Binding energies and modes were determined by placing all compounds in the active site of AChE. Molecular docking studies were performed in order to investigate binding interaction between the synthesized compounds and AChE. The most active M1 compound showed its low CDOCKER energy (-65,834 kcal/mol).