Computational protocol: Caffeine Inhibits Acetylcholinesterase, But Not Butyrylcholinesterase

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Protocol publication

[…] The first polypeptide chain from the crystal structure of human AChE with donepezil was taken for modeling (pdb code 4EY7) []. The water and other molecules were removed, and the molecular program, Sirius (version 1.2, Supercomputer Center, San Diego, CA, USA), was used for preparation of the complex AChE inhibitors. Further structures were modified using the AutoDockTools scripts in order to be docked by AutoDock Vina 1.1.2 [] with default parameters, where the grid center was situated on the inhibitor, in compliance with the crystal structure, and the grid size was equal to 27 × 18 × 23 Å. The orientation with the lowest free energy of binding was only considered according to the Vina score. The results were visualized with the help of the Pymol software []. […]

Pipeline specifications

Software tools AutoDock, AutoDock Vina, PyMOL
Application Protein interaction analysis
Organisms Homo sapiens
Diseases Alzheimer Disease
Chemicals Acetylcholine, Caffeine, Dopamine, Epinephrine, Norepinephrine, Serotonin, Tacrine