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dc.contributor.authorMarciniec, Krzysztof-
dc.contributor.authorKurczab, Rafał-
dc.contributor.authorKsiążek, Maria-
dc.contributor.authorBębenek, Ewa-
dc.contributor.authorChrobak, Elwira-
dc.contributor.authorSatała, Grzegorz-
dc.contributor.authorBojarski, Andrzej J.-
dc.contributor.authorKusz, Joachim-
dc.contributor.authorZajdel, Paweł-
dc.identifier.citationChemistry Central Journal, Vol. 12, iss. 1 (2018), art. no. 55pl_PL
dc.descriptionThis work was supported by Grant KNW-1-015/K/7/O from Medical University of Silesia, Katowice, Poland. Calculations have been carried out using resources provided by Wroclaw Centre for Networking and Supercomputing (, Grant No. 382.pl_PL
dc.description.abstractA series of azinesulfonamide derivatives of long-chain arylpiperazines with variable-length alkylene spacers between sulfonamide and 4-arylpiperazine moiety is designed, synthesized, and biologically evaluated. In vitro methods are used to determine their affinity for serotonin 5-HT1A, 5-HT6, 5-HT7, and dopamine D2 receptors. X-ray analysis, two-dimensional NMR conformational studies, and docking into the 5-HT1A and 5-HT7 receptor models are then conducted to investigate the conformational preferences of selected serotonin receptor ligands in different environments. The bent conformation of tetramethylene derivatives is found in a solid state, in dimethyl sulfoxide, and as a global energy minimum during conformational analysis in a simulated water environment. Furthermore, ligand geometry in top-scored complexes is also bent, with one torsion angle in the spacer (τ2) in synclinal conformation. Molecular docking studies indicate the role of halogen bonding in complexes of the most potent ligands and target receptors.[pl_PL
dc.rightsUznanie autorstwa 3.0 Polska*
dc.subjectCrystal structurepl_PL
dc.subjectHalogen bondpl_PL
dc.subjectLong-chain arylpiperazinepl_PL
dc.titleStructural determinants influencing halogen bonding : a case study on azinesulfonamide analogs of aripiprazole as 5-HT1A, 5-HT7, and D2 receptor ligandspl_PL
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