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dc.creatorĐikić, Teodora
dc.creatorVučićević, Jelica
dc.creatorLaurila, Jonne
dc.creatorRadi, Marco
dc.creatorVeljković, Nevena V.
dc.creatorXhaard, Henri
dc.creatorNikolić, Katarina M.
dc.date.accessioned2021-01-28T09:21:37Z
dc.date.available2021-01-28T09:21:37Z
dc.date.issued2020
dc.identifier.issn1868-1743
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/8887
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.
dc.language.isoen
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.subjectoff-targeten
dc.subjecttarget fishingen
dc.subjectreverse dockingen
dc.subjectGPCRsen
dc.subjectimidazolinesen
dc.titleDeciphering Imidazoline Off‐targets by Fishing in the Class A of GPCR fielden
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractЂикић, Теодора; Лаурила, Јонне; Xхаард, Хенри; Вељковић, Невена; Николић, Катарина; Ради, Марцо; Вучићевић, Јелица;
dc.rights.holder© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.citation.volume39
dc.citation.issue7
dc.citation.spage1900165
dc.identifier.wos000547000100002
dc.identifier.doi10.1002/minf.201900165
dc.identifier.pmid32078760
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85081654976


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