Acetylcholinesterase as a Target for Heliotridine-Type Alkaloids Isolated from Plants: A Computational Study

The enzyme acetylcholinesterase (AChE) acts in mammalians and insects. Its inhibitors are considered to treat human disease and to develop insecticides. Docking calculations were performed by using AutoDock Vina and Protein–Ligand ANTSystem (PLANTS) on the Torpedo californica AChE complexes of natural pyrrolizidine alkaloids previously evaluated in vitro as AChE inhibitors. Due to the known hepatoxicity of these alkaloids, the computational analysis was also directed to their activity on Drosophila melanogaster AChE (6XYU). The parameters here predicted for human and eco-toxicities may serve as a further indication in future investigations of these natural structures as scaffolds for the potential development of insecticides.