Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents.

Synthesis of new substituted pyrrole scaffolds containing substituted thiadiazol-2-amine moiety was successfully developed through one-pot and multi-component tandem condensation reaction utilizing of triethyl ammonium hydrogen sulfate ([Et3NH][HSO4]) ionic liquid as a green media under solvent-free conditions. The chemical structures of all newly synthesized compounds were fully characterized by spectroscopic methods (IR, 1H NMR, 13C NMR) and elemental analyzes. The molecular docking studies were also performed to predict the possible binding sites of the derivatives on the active site gorge of cholinesterase enzymes (AChE and BuChE). The results showed that all the seventeen derivatives interact with the enzymes with high affinity and among them 7d and 7f possess the greatest ability to bind to AChE and BuChE, respectively.