【摘 要】
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Potentiation of the function of the α7 nicotinic acet ylcholine receptor(a7-nAChR)is believed to provide a possible way for the treatment of cholinergic s ystem dysfunctions such as schizophrenia and
【机 构】
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College of Chemistry,Beijing Normal University No.19 Xinjiekouwai Street 100875
论文部分内容阅读
Potentiation of the function of the α7 nicotinic acet ylcholine receptor(a7-nAChR)is believed to provide a possible way for the treatment of cholinergic s ystem dysfunctions such as schizophrenia and Alzheimer s disease.Partial agonists of α7-nAChR are able to selectively induce desensitized states of the receptor.In this study,the binding profiles of 4 silent agonists with a chimera structure constructed from the extracellular domain of α7-nAChR and an acetylcholine binding protein was investigated with molecular docking,QM/MM method,molecular dynamics simulation and free energy calculation methods.We found that several residues were used to recognize the ligand,as well as a series residues to determine the activity.The result from this study disclose the binding mechanism and agonist mechanism of α7-nAChR and structural modifications required to improve the selectivity.
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