title: Model structure-activity relationship studies of potential tropane 5HT1A, 5HT2A, and D2receptor ligands.
abstract: The two-stages studies of structure-activity relationship for model ligands of 5HT1A, 5HT2A, and D2receptors were performed. On the first stage, the pharmacophores of two potential ligands of known in vitro binding to 5HT1A, 5HT2A, D2receptors and model pharmacophore of strongly interacting D2receptor ligands were found and their parameters were related to affinity data. The analyzed parameters were hydrophobic, hydrophilic, aromatic, donor and acceptor of proton centers. The geometry of spatial distribution of these properties was also investigated in comparative analysis. The studied, model compounds were two 3β-acylamine derivatives of tropane. The second stage includes docking of studied compounds to D2receptor model and the comparison of its quality with in vivo binding data. The obtained results are consistent with in vitro binding data and applied procedure accurate estimates the affinity of potential ligands to D2receptors.
authors.affiliation: Department of Drug Technology and Pharmaceutical Biotechnology, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Słowiński
authors.forename: Jacek
authors.initials: J
authors.lastname: Stefanowicz
authors.forename: Martyna Z
authors.initials: MZ
authors.lastname: Wróbel
authors.forename: Franciszek
authors.initials: F
authors.lastname: Herold
authors.forename: Andrzej
authors.initials: A
authors.lastname: Mazurek
authors.forename: Franciszek
authors.initials: F
authors.lastname: Pluciński
authors.forename: Aleksander P
authors.initials: AP
authors.lastname: Mazurek
authors.forename: Irena
authors.initials: I
authors.lastname: Wolska
keywords: Antipsychotics; D2 receptor; SAR; Tropane derivatives