On April 30, 2011, Dey, Raja; Chen, Lin published an article.Computed Properties of 32462-30-9 The title of the article was In search of allosteric modulators of α7-nAChR by solvent density guided virtual screening. And the article contained the following:
Nicotinic acetylcholine receptors (nAChR) are pentameric ligand gated ion channels whose activity can be modulated by endogenous neurotransmitters as well as by synthetic ligands that bind the same or distinct sites from the natural ligand. The subtype of α7 nAChR has been considered as a potential therapeutic target for Alzheimer’s disease, schizophrenia, and other neurol. and psychiatric disorders. A homol. model was developed for α7 nAChR based on 2 high resolution crystal structures with Brookhaven Protein Data Bank (PDB) codes 2QC1 and 2WN9 for threading on one monomer and then for building a pentamer, resp. A number of small mol. binding sites are identified using Pocket Finder of Internal Coordinate Mechanics (ICM). Remarkably, these computer-identified sites match perfectly with ordered solvent densities found in the high-resolution crystal structure of α1 nAChR, suggesting that the surface cavities in the α7 nAChR model are likely binding sites of small mols. A high throughput virtual screening by flexible ligand docking of 5008 small mol. compounds was performed at 3 potential allosteric modulator (AM) binding sites of α7 nAChR using Molsoft ICM software. Some exptl. verified allosteric modulators of α7 (CCMI comp-6, LY 7082101, 5-HI, TQS, PNU-120596, genistein, and NS-1738) ranked among top 100 compounds, while the rest of the compounds in the list could guide further search for new allosteric modulators. The experimental process involved the reaction of H-Phg(4-OH)-OH(cas: 32462-30-9).Computed Properties of 32462-30-9
The Article related to nicotinic acetylcholine receptor allosteric modulator virtual screening homol modeling, Pharmacology: Effects Of Nervous System- and Behavior-Affecting Drugs and Neuromuscular Agents and other aspects.Computed Properties of 32462-30-9
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