Abstract A virtual simulation experiment was designed to study the interaction between donepezil and acetylcholinesterase by molecular docking technique based on the MOE software. The docking experiment helps students to learn basic molecular docking skills via molecular structure preparation, molecular mechanics-based docking and data analysis. It also improves their understanding of the stereochemical effect in the interaction between ligand and receptor. The computer experiment could be used either as a classroom demonstration or a lab exercise to enhance students' learning interests and cultivate their research-guided learning ability.
WANG Ze. Virtual Simulation Experiment for Undergraduates Based on MOE Software: Molecular Docking Study on Donepezil-Acetylcholinesterase Interaction[J]. Chinese Journal of Chemical Education, 2022, 43(4): 107-111.
