Synthesis, crystal structure and in silico study of some sulfonyl carbamate derivatives: Interactions with butyrylcholinesterase enzyme

Some new carbamate derivatives incorporating a sulfonamide moiety were synthesized and characterized using single crystal X-ray diffraction, NMR, MS and EA. The potential binding modes between the synthesized carbamates and human butyrylcholinesterase (BChE), along with their reactivity, were investigated via molecular docking simulations. Most of the synthesized derivatives have a higher binding affinity toward BChE than the conventional inhibitors (Rivastegmine and Tacrine). Also, the electronic and geometric properties of the synthesized compounds were analyzed using density functional theory (DFT). The electrostatic potential surface and the band gap energy were calculated for each compound's stable conformation. Furthermore, Lipinski's rule of five has been used to predict the drug-like properties, such as absorption, distribution, metabolism, and excretion (ADME) for all the synthesized compounds.