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dc.contributor.authorEric, Slavica
dc.contributor.authorSolmajer, Tom
dc.contributor.authorKotnik, Miha
dc.contributor.authorZloh, Mire
dc.contributor.authorAgbaba, Danica
dc.date.accessioned2013-10-21T14:00:51Z
dc.date.available2013-10-21T14:00:51Z
dc.date.issued2013-06
dc.identifier.citationEric , S , Solmajer , T , Kotnik , M , Zloh , M & Agbaba , D 2013 , ' Study of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulations ' , Monatshefte für Chemie/Chemical Monthly , vol. 144 , no. 6 , pp. 903-912 . https://doi.org/10.1007/s00706-013-0966-y
dc.identifier.issn0026-9247
dc.identifier.otherPURE: 2092378
dc.identifier.otherPURE UUID: 15efa528-7cd3-453b-a70e-6d18cf8e3b00
dc.identifier.otherWOS: 000318870600017
dc.identifier.otherScopus: 84877790634
dc.identifier.urihttp://hdl.handle.net/2299/11830
dc.description.abstractModeling of alpha(1a), alpha(1b), and alpha(1d) adrenergic receptor subtypes has been performed using InsightII software and bovine rhodopsin as a template. Adrenaline and noradrenaline, as endogenous agonists, were docked to validate the developed models, explore the putative binding sites, and calculate relative docking scores. alpha(1)-Adrenergic antagonists with the highest order of selectivity and activity at specific receptor subtypes were then chosen for docking into the corresponding receptor models. Docking simulations were performed using the FlexX module implemented in the Sybil program. PMF scoring functions of the obtained complexes calculated as relative to PMF scoring functions for noradrenaline-receptor subtype complexes were then used for correlation with selectivity on different alpha(1)-adrenergic subtypes. Good correlations were obtained for most receptor subtype-selectivity pairs: (1) using PMF scores calculated for ligands in complex with alpha(1a)-receptor subtype, r = 0.7503 for alpha(1a/1b) and r = 0.6336 for alpha(1a/1d) selectivity; (2) using PMF scores calculated for ligands in complex with alpha(1b) receptor subtype, r = 0.7632 for alpha(1a/1b) and r = 0.7061 for alpha(1b/1d) selectivity; (3) using PMF scores for ligands in complex with alpha(1d) receptor subtype, r = 0.7377 for alpha(1a/1d) and r = 0.9913 for alpha(1b/1d) selectivity.en
dc.format.extent10
dc.language.isoeng
dc.relation.ispartofMonatshefte für Chemie/Chemical Monthly
dc.subjectalpha(1)-Receptor subtype selectivity
dc.subjectAMINO-ACIDS
dc.subjectPROTEIN-COUPLED RECEPTOR
dc.subjectALPHA(1B)-ADRENERGIC RECEPTOR
dc.subjectBINDING-SITE
dc.subjectAGONIST BINDING
dc.subjectADRENERGIC-RECEPTOR
dc.subjectCRYSTAL-STRUCTURE
dc.subjectalpha(1)-Adrenergic antagonists
dc.subjectalpha(1)-Receptor modeling
dc.subjectLIGAND-BINDING
dc.subjectAgonists/antagonists PMF scores
dc.subjectDRUG DISCOVERY
dc.subjectA(2A) ADENOSINE RECEPTOR
dc.titleStudy of the selectivity of alpha(1)-adrenergic antagonists by molecular modeling of alpha(1a)-, alpha(1b)-, and alpha(1d)-adrenergic receptor subtypes and docking simulationsen
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.description.statusPeer reviewed
rioxxterms.versionofrecordhttps://doi.org/10.1007/s00706-013-0966-y
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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