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dc.creatorErić, Slavica
dc.creatorSolmajer, Tom
dc.creatorKotnik, Miha
dc.creatorZloh, Mire
dc.creatorAgbaba, Danica
dc.date.accessioned2019-09-02T11:36:05Z
dc.date.available2019-09-02T11:36:05Z
dc.date.issued2013
dc.identifier.issn0026-9247
dc.identifier.urihttps://farfar.pharmacy.bg.ac.rs/handle/123456789/1984
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.publisherSpringer Wien, Wien
dc.relationMinistry of Science of Republic of Slovenia - P1-0012
dc.rightsrestrictedAccess
dc.sourceMonatshefte für Chemie Chemical Monthly
dc.subjectalpha(1)-Adrenergic antagonistsen
dc.subjectalpha(1)-Receptor subtype selectivityen
dc.subjectalpha(1)-Receptor modelingen
dc.subjectAgonists/antagonists PMF scoresen
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.typearticle
dc.rights.licenseARR
dcterms.abstractСолмајер, Том; Злох, Мире; Aгбаба, Даница; Котник, Миха; Ерић, Славица;
dc.citation.volume144
dc.citation.issue6
dc.citation.spage903
dc.citation.epage912
dc.citation.other144(6): 903-912
dc.citation.rankM22
dc.identifier.wos000318870600017
dc.identifier.doi10.1007/s00706-013-0966-y
dc.identifier.scopus2-s2.0-84877790634
dc.type.versionpublishedVersion


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