Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling

Acetylcholinesterase (AChE) is an essential enzyme that terminates cholinergic transmission by rapid hydrolysis of the neurotransmitter acetylcholine. Compounds inhibiting this enzyme can be used (inter alia) to treat cholinergic deficiencies (e.g. in Alzheimer's disease), but may also act as d...

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Veröffentlicht in:	PloS one 2011-11, Vol.6 (11), p.e26039
Hauptverfasser:	Berg, Lotta, Andersson, C David, Artursson, Elisabet, Hörnberg, Andreas, Tunemalm, Anna-Karin, Linusson, Anna, Ekström, Fredrik
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Acetylcholine Acetylcholinesterase Acetylcholinesterase - chemistry Acetylcholinesterase - metabolism Alzheimer's disease Amino acids Antidotes Binding Binding Sites Biology Catalysis Charge distribution Chemical bonds Chemistry Cholinergic transmission Cholinesterase Inhibitors - analysis Cholinesterase Inhibitors - chemistry Cholinesterase Inhibitors - pharmacology Computational chemistry Computational neuroscience Computer programs Computer Science Computer simulation Coordination compounds Crystal structure Crystallography Crystallography, X-Ray Dose-Response Relationship, Drug Drugs Electron density Enzymatic activity Enzymes Genetic algorithms High-throughput screening High-Throughput Screening Assays - methods Humans Hydrolysis Inhibitors Inhibitory Concentration 50 Lead compounds Ligands Medical screening Models, Molecular Molecular docking Molecular Dynamics Simulation Molecular modelling Molecular structure Molecular Targeted Therapy Mus musculus Natural products Nerve agents Nervous system Neurodegenerative diseases Optimization Organic chemistry Pharmaceutical sciences Polarity Proteins R&D Research & development Sarin Side effects Toxins
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