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dc.creatorSencanski, Milan V.
dc.creatorŠukalović, Vladimir
dc.creatorDošen-Mićović, Ljiljana
dc.creatorŠoškić, Vukić
dc.creatorAndrić, Deana
dc.creatorRoglić, Goran
dc.creatorKostić Rajačić, Slađana
dc.date.accessioned2019-01-30T17:31:31Z
dc.date.available2019-01-30T17:31:31Z
dc.date.issued2012
dc.identifier.issn1842-3582
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1057
dc.description.abstractMolecular modelling studies were undertaken in order to identify key interactions of selected ligands with alpha(1A) adrenergic receptor, responsible for their binding and presumably receptor activation. The previously made model of alpha(1A) 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)/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.subjectalpha(1A) adrenergic receptoren
dc.subjectmolecular modelingen
dc.subjectarylpiperazineen
dc.subjectmolecular dockingen
dc.subjectexplicit membrane simulationsen
dc.titleModeling interactions of alpha(1a) adrenergic receptor and different arylpiperazine ligandsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСоскиц, Вукиц; Сенцански, Милан В.; Aндриц, Деана Б.; Досен-Мицовиц, Љиљана И.; Костић Рајачић, Слађана; Роглиц, Горан М.; Шукаловић, Владимир;
dc.citation.volume7
dc.citation.issue4
dc.citation.spage1767
dc.citation.epage1777
dc.citation.other7(4): 1767-1777
dc.citation.rankM22
dc.identifier.rcubConv_2896
dc.identifier.wos000312710300043
dc.type.versionpublishedVersion


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