Exploring Different Virtual Screening Strategies for Acetylcholinesterase Inhibitors
Figure 1
Active site of AChE. (a) Surface view of the active site gorge and donepezil in the active site of PDB ID 1eve. Surface view generated using AutoDock 4.0. (b) Active site of the different PDBs was aligned. Depicting the amino acid residues of different subsites of the active site. Different ligand engages different water molecules. PDBs: 1eve (donepezil): grey; 1gpk (huperzine): blue; 1odc (tacrine): red; 1gqr (rivastigmine): green; and 1ax9 (edrophonium): yellow. Representation: amino acid residues in wire, ligands in tube, and water molecules in ball and stick.
