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Type: Artigo de periódico
Title: Conformational and stereoeletronic investigations of muscarinic agonists of acetylcholine by NMR and theoretical calculations
Author: da Silva, JCA
Ducati, LC
Rittner, R
Abstract: NMR solvent effects and theoretical calculations showed muscarinic agonists present a large stability for their near synclinal conformations, indicating the presence of significant stabilization factors. Analysis of the results clearly indicated that this stability is not determined by the dihedral around the substituted C-C ethane bond, as stated by some authors, but a consequence of the geometry adopted in order to maximize N+/O interactions in this type of molecules. It can be assumed that acetylcholine and its muscarinic agonists exhibit their biologic activity when the positively charged nitrogen and the oxygen atoms are in the same side of the molecule within an interatomic distance ranging from 3.0 to 6.0 angstrom. (C) 2012 Elsevier B.V. All rights reserved.
Subject: Acetylcholine (ACh(+))
Muscarinic acetylcholine receptor (mAChR)
Muscarinic agonists
Conformational analysis
Theoretical calculations
NMR data
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.molstruc.2012.02.015
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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