New ligands with affinity for the α4β2 subtype of nicotinic acetylcholine receptors. Synthesis, receptor binding, and 3D-QSAR modeling

…, GM Olsen, P Ahring, TD Jørgensen…

Index: Audouze, Karine; Nielsen, Elsebet stergaard; Olsen, Gunnar M.; Ahring, Philip; Jorgensen, Tino Dyhring; Peters, Dan; Liljefors, Tommy; Balle, Thomas Journal of Medicinal Chemistry, 2006 , vol. 49, # 11 p. 3159 - 3171

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Citation Number: 25

Abstract

A new series of piperazines, diazepanes, diazocanes, diazabicyclononanes, and diazabicyclodecanes with affinity for the α4β2 subtype of nicotinic acetylcholine receptors were synthesized on the basis of results from a previous computational study. A predictive 3D-QSAR model was developed using the GRID/GOLPE approach (R 2= 0.94, Q 2= 0.83, SDEP= 0.34). The SAR was interpreted in terms of contour maps of the PLS coefficients ...