Synthesis, characterization, crystal structure, biological activities, and molecular docking study of the (NHC)Pd(II)(Morp) (NHC: N-heterocyclic carbene, Morp: Morpholine) complexes

Abstract

In this paper, a new palladium-based (NHC)Pd(II)(Morp) complexes (NHC: N-heterocyclic carbene, Morp: morpholine) were prepared. The NHC ligand in these complexes bears the 2-chloro-4-fluorobenzyl group. All complexes were fully characterized by 1H, 13C NMR, FTIR spectroscopic and elemental analysis methods. The crystal structure of complex 1f has been determined by using single-crystal X-ray diffraction. Furthermore, all complexes were investigated for their ability to inhibit enzymes. All complexes exhibited highly potent inhibition effects on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes (Ki values are in the range of 97.84 ± 8.97 to 132.28 ± 11.63 µM and 18.24 ± 2.08 to 39.08 ± 5.28 µM for AChE and BChE, respectively). Designing of reported complexes is impacted by molecular docking study, because with molecular docking study, it will lead to future researches by illuminating the interaction mechanism of complexes 1a, 1b, 1c and 1f with potential activity against target AChE and BChE enzymes at molecuar level.