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dc.creatorĐikić, Teodora
dc.creatorVučićević, Jelica
dc.creatorLaurila, Jonne
dc.creatorRadi, Marco
dc.creatorVeljković, Nevena
dc.creatorXhaard, Henri
dc.creatorNikolić, Katarina
dc.date.accessioned2020-08-14T09:51:49Z
dc.date.available2020-08-14T09:51:49Z
dc.date.issued2020
dc.identifier.issn1868-1743
dc.identifier.urihttps://farfar.pharmacy.bg.ac.rs/handle/123456789/3639
dc.description.abstractBased on the finding that a central antihypertensive agent with high affinity for I1-type imidazoline receptors – rilmenidine, shows cytotoxic effects on cultured cancer cell lines, it has been suggested that imidazoline receptors agonists might have a therapeutic potential in the cancer therapy. Nevertheless, potential rilmenidine side effects caused by activation of α-adrenoceptors, or other associated receptors and enzymes, might hinder its therapeutic benefits. Considering that human α-adrenoceptors belong to the rhodopsin-like class A of G-protein-coupled receptors (GPCRs) it is reasonable to assume that imidazolines might have the affinity for other receptors from the same class. Therefore, to investigate possible off-target effects of imidazoline ligands we have prepared a reverse docking protocol on class A GPCRs, using imidazoline ligands and their decoys. To verify our in silico results, three ligands with high scores and three ligands with low scores were tested for antagonistic activity on α2- adrenoceptors.en
dc.publisherWiley-VCH Verlag
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172033/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS//
dc.rightsrestrictedAccess
dc.sourceMolecular Informatics
dc.subjectGPCRs
dc.subjectimidazolines
dc.subjectoff-target
dc.subjectreverse docking
dc.subjecttarget fishing
dc.titleDeciphering Imidazoline Off-targets by Fishing in the Class A of GPCR fielden
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВучићевић, Јелица; Вељковић, Невена; Николић, Катарина; Лаурила, Јонне; Xхаард, Хенри; Ради, Марцо; Ђикић, Теодора;
dc.citation.volume39
dc.citation.issue7
dc.citation.rankM21
dc.identifier.wos000547000100002
dc.identifier.doi10.1002/minf.201900165
dc.identifier.scopus2-s2.0-85081654976
dc.type.versionpublishedVersion


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Приказ основних података о документу