Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands

Paolo Tosco; Philip K Ahring; Tino Dyhring; Dan Peters; Kasper Harpsøe; Tommy Liljefors; Thomas Balle

doi:10.1021/jm801060h

Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha₄ß₂ nicotinic ligands

Paolo Tosco, Philip K Ahring, Tino Dyhring, Dan Peters, Kasper Harpsøe, Tommy Liljefors, Thomas Balle

12 Citations (Scopus)

Abstract

Complementary 3D-QSAR modeling of binding affinity and functional potency is proposed as a tool to pinpoint the molecular features of the ligands, and the corresponding amino acids in the receptor, responsible for high affinity binding vs those driving agonist behavior and receptor activation. This approach proved successful on a series of nicotinic alpha(4)beta(2) ligands, whose partial/full agonist profile could be linked to the size of the scaffold as well as to the nature of the substituents.

Original language	English
Journal	Journal of Medicinal Chemistry
Volume	52
Issue number	8
Pages (from-to)	2311-2316
ISSN	0022-2623
DOIs	https://doi.org/10.1021/jm801060h
Publication status	Published - 2009

Keywords

Former Faculty of Pharmaceutical Sciences

Access to Document

10.1021/jm801060h

Cite this

Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency : a study on alpha₄ß₂ nicotinic ligands. / Tosco, Paolo; Ahring, Philip K; Dyhring, Tino et al.

In: Journal of Medicinal Chemistry, Vol. 52, No. 8, 2009, p. 2311-2316.

Research output: Contribution to journal › Journal article › Research › peer-review

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note = "Keywords: Binding Sites; Calcium; Cell Line; Drug Partial Agonism; Humans; Ligands; Models, Molecular; Molecular Conformation; Nicotine; Nicotinic Agonists; Pyridines; Quantitative Structure-Activity Relationship; Receptors, Nicotinic",

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AU - Balle, Thomas

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