Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4ß2 nicotinic ligands
Research output: Contribution to journal › Journal article › Research › peer-review
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 |
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Journal | Journal of Medicinal Chemistry |
Volume | 52 |
Issue number | 8 |
Pages (from-to) | 2311-2316 |
ISSN | 0022-2623 |
DOIs | |
Publication status | Published - 2009 |
Bibliographical 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
- Former Faculty of Pharmaceutical Sciences
Research areas
ID: 13086822