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Deciphering Imidazoline Off-targets by Fishing in the Class A of GPCR field
dc.creator | Đikić, Teodora | |
dc.creator | Vučićević, Jelica | |
dc.creator | Laurila, Jonne | |
dc.creator | Radi, Marco | |
dc.creator | Veljković, Nevena | |
dc.creator | Xhaard, Henri | |
dc.creator | Nikolić, Katarina | |
dc.date.accessioned | 2020-08-14T09:51:49Z | |
dc.date.available | 2020-08-14T09:51:49Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1868-1743 | |
dc.identifier.uri | https://farfar.pharmacy.bg.ac.rs/handle/123456789/3639 | |
dc.description.abstract | Based 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.publisher | Wiley-VCH Verlag | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172033/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS// | |
dc.rights | restrictedAccess | |
dc.source | Molecular Informatics | |
dc.subject | GPCRs | |
dc.subject | imidazolines | |
dc.subject | off-target | |
dc.subject | reverse docking | |
dc.subject | target fishing | |
dc.title | Deciphering Imidazoline Off-targets by Fishing in the Class A of GPCR field | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Вучићевић, Јелица; Вељковић, Невена; Николић, Катарина; Лаурила, Јонне; Xхаард, Хенри; Ради, Марцо; Ђикић, Теодора; | |
dc.citation.volume | 39 | |
dc.citation.issue | 7 | |
dc.citation.rank | M21 | |
dc.identifier.wos | 000547000100002 | |
dc.identifier.doi | 10.1002/minf.201900165 | |
dc.identifier.scopus | 2-s2.0-85081654976 | |
dc.type.version | publishedVersion |