Molecular Docking of New Active Compounds Towards the Acetylcholinesterase Enzyme

Abstract

Molecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study molecular docking study was performed for 54 Acetylcholinesterase Inhibitors compounds.