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- W2058757934 abstract "Abstract( − )-Meptazinol is an analgesic with an additional acetylcholinesterase (AChE) inhibitory activity. In order to investigate the formation mechanism of its biological conformation observed in AChE-bis( − )-meptazinol complex, two different and naturally stable conformers of ( − )-meptazinol hydrochloride in solution were determined and identified by nuclear magnetic resonance (NMR) and molecular dynamic simulations. Moreover, ab initio calculations and NMR evidence showed the difficulties in conformer interconversion. In combination with the results of conformational comparison, it was proposed that the pharmacophoric conformer of ( − )-meptazinol might come from the conformer with less favourable energy rather than the conformer with the lowest energy.Keywords:: ( − )-meptazinol hydrochloridetheoretical calculationnuclear magnetic resonance studyconformations AcknowledgementsThis work was supported by the National Natural Science Foundation of China (Nos 30271539, 30901857 and 81172919) and a grant from the National High Technology Research and Development Programme of China (863 Programme) (No. 2012AA021102).Notes1. These authors contributed equally to this work." @default.
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- W2058757934 date "2013-11-01" @default.
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- W2058757934 title "Theoretical and NMR investigations on the conformations of ( − )-meptazinol hydrochloride in solution" @default.
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- W2058757934 doi "https://doi.org/10.1080/08927022.2013.794272" @default.
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