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dc.creatorSencanski, M.V.
dc.creatorŠukalović, Vladimir
dc.creatorDošen-Mićović, Ljiljana
dc.creatorŠoškić, Vukić
dc.creatorAndrić, Deana
dc.creatorRoglić, Goran
dc.creatorKostić Rajačić, Slađana
dc.date.accessioned2019-01-30T17:33:31Z
dc.date.available2019-01-30T17:33:31Z
dc.date.issued2012
dc.identifier.issn1842-3582
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1146
dc.description.abstractMolecular modelling studies were undertaken in order to identify key interactions of selected ligands with α1A adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of α1A adrenergic receptor was optimized by molecular dynamics and different arylpiperazine ligands were docked. The results show a high correlation to the experimentally determined binding affinities. Ligand orientations and its interactions with specific amino acid residues in the binding site explain trends in its structure-activity relationship. The key interactions for those trends are mainly aromatic, which are suggested by the calculation of their ESP surfaces.en
dc.publisherInst Materials Physics, Bucharest
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172032/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceDigest Journal of Nanomaterials and Biostructures
dc.subjecta1a adrenergic receptoren
dc.subjectArylpiperazineen
dc.subjectExplicit membrane simulationsen
dc.subjectMolecular dockingen
dc.subjectMolecular modelingen
dc.titleModeling interactions of α1a adrenergic receptor and different arylpiperazine ligandsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractРоглиц, Г.М.; Сенцански, М.В.; Досен-Мицовиц, Л.И.; Соскиц, В.; Aндриц, Д.Б.; Шукаловић, Владимир; Костић Рајачић, Слађана;
dc.citation.volume7
dc.citation.issue4
dc.citation.spage1761
dc.citation.epage1777
dc.citation.other7(4): 1761-1777
dc.citation.rankM22
dc.identifier.rcubConv_4301
dc.identifier.scopus2-s2.0-84869010180
dc.type.versionpublishedVersion


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