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- W2049796656 abstract "A conformational analysis and docking study of nitrophenoxyalkylbenzylamine derivatives with inhibitory activities against acethylcholinesterase was carried out in an attempt to analyze their structure–activity relationships based on the enzyme–inhibitor interaction. First, stable conformers of the inhibitors alone were obtained from the conformational analysis by molecular dynamics. Next, a docking study of the inhibitors into the ligand binding site was performed. Among the resulting stable complex structures, it was found that in the case of the two stereoisomers with a 7-membered ring, the more active one of the two formed a much more stable complex structure. On the other hand, complex structures with comparable energies were obtained for both stereoisomers that had no 7-membered ring and showed similar inhibitory activities. Lastly, structural features of the complex models of a series of inhibitors with side chains of different lengths were evaluated and corresponded well to their inhibitory activities." @default.
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- W2049796656 date "2003-01-01" @default.
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- W2049796656 title "Conformational Analysis and Docking Study of Potent Acetylcholinesterase Inhibitors Having a Benzylamine Moiety" @default.
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- W2049796656 doi "https://doi.org/10.1273/cbij.3.46" @default.
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