Assessing the binding of cholinesterase inhibitors by docking and molecular dynamics studies

Keyphrases

• Acetylcholinesterase 66%
• Acetylcholinesterase Enzyme 33%
• Acetylcholinesterase Inhibitors (AChEI) 100%
• Anti-Alzheimer Drugs 33%
• AutoDock Vina 33%
• Binding Affinity 33%
• Binding Mechanism 33%
• Binding Pocket 100%
• Biological Evaluation 33%
• Biophysical Characterization 33%
• Carbamylation 33%
• Complex Structure 33%
• Docking Dynamics 100%
• Donepezil 66%
• Drug Inhibitors 33%
• Energy Score 33%
• Enzyme Binding 66%
• Enzyme Complex 33%
• FDA-approved Drugs 33%
• Free Energy 33%
• Galantamine 66%
• General Stability 33%
• Gorges 66%
• Hydrogen Bonds (H-bonds) 33%
• Molecular Dynamics 33%
• Molecular Dynamics Simulation 33%
• Molecular Dynamics Study 100%
• PatchDock 33%
• Rivastigmine 100%
• Similarity Search 33%
• Simulation Runs 33%
• Torpedo 33%
• Water Molecule 33%
• X-ray Structure 66%
• ZINC Database 33%

Biochemistry, Genetics and Molecular Biology

• Acetylcholinesterase 100%
• AutoDock 33%
• Binding Affinity 33%
• Bioassay 33%
• Butyrylcholinesterase 100%
• Carbamoylation 33%
• Cholinesterase 100%
• Computer Simulation 33%
• Conformation 33%
• Dynamics 100%
• Enzyme 66%
• Enzyme Binding 66%
• Enzyme Inhibitor Complex 33%
• Hydrogen Bond 33%
• X Ray 66%