Determination of anticancer properties and inhibitory effects of some metabolic enzymes including acetylcholinesterase, butyrylcholinesterase, alpha-glycosidase of some compounds with molecular docking study

J Biomol Struct Dyn. 2021 Jul;39(10):3693-3702. doi: 10.1080/07391102.2020.1768901. Epub 2020 Jun 4.


Inhibitory effect of the complexes on some metabolic enzyme demonstrated that the enzymes inhibited by ligand and it's complex molecules at the micromolar level. The best inhibition effect for α-glycosidase (α-Gly) enzyme against cobalt complex with Ki value of 3.77 ± 0.58 µM. For achethylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes against SM-Co complex, Ki values of 74.23 ± 5.02 µM and 101.21 ± 12.84 µM Ki were observed, respectively. Molecular docking studies were performed to compare the biological activities of ligands and ligand complexes against enzymes whose names are AChE for ID 4M0E, BChE for ID 5NN0, α-Gly for ID 1XSI respectively. Also, anticancer properties of the complexes studied. The doses of all compounds caused significant reductions in MCF-7 cell viability. Zr compound showed the best cytotoxic activity against the MCF-7 cell. SM ligand administered to PC-3 cells exhibited a more pronounced cytotoxic effect than the SM-Co and Zr compounds.Communicated by Ramaswamy H. Sarma.

Keywords: Anticancer; acetylcholinesterase; alpha-glycosidase; butyrylcholinesterase; enzyme inhibition; macrocyclic compounds; molecular docking.

MeSH terms

  • Acetylcholinesterase*
  • Butyrylcholinesterase*
  • Cholinesterase Inhibitors / pharmacology
  • Glycoside Hydrolases
  • Molecular Docking Simulation


  • Cholinesterase Inhibitors
  • Acetylcholinesterase
  • Butyrylcholinesterase
  • Glycoside Hydrolases