Deciphering Imidazoline Off-Targets by Fishing in the Class A of GPCR field

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dc.contributor.author Djikic, Teodora
dc.contributor.author Vucicevic, Jelica
dc.contributor.author Laurila, Jonne
dc.contributor.author Radi, Marco
dc.contributor.author Veljkovic, Nevena
dc.contributor.author Xhaard, Henri
dc.contributor.author Nikolic, Katarina M.
dc.date.accessioned 2021-02-19T22:55:06Z
dc.date.available 2021-12-18T03:45:56Z
dc.date.issued 2020-07
dc.identifier.citation Djikic , T , Vucicevic , J , Laurila , J , Radi , M , Veljkovic , N , Xhaard , H & Nikolic , K M 2020 , ' Deciphering Imidazoline Off-Targets by Fishing in the Class A of GPCR field ' , Molecular informatics , vol. 39 , no. 7 , 1900165 . https://doi.org/10.1002/minf.201900165
dc.identifier.other PURE: 132843736
dc.identifier.other PURE UUID: e359f604-53ce-4e8a-abc3-4822257a18e7
dc.identifier.other RIS: urn:9F89A34316BE0B62C305DAC3EACC2CD3
dc.identifier.other WOS: 000547000100002
dc.identifier.uri http://hdl.handle.net/10138/326822
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.format.extent 12
dc.language.iso eng
dc.relation.ispartof Molecular informatics
dc.rights unspecified
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject ALPHA(2)-ADRENOCEPTORS
dc.subject BINDING-AFFINITY
dc.subject CRYSTAL-STRUCTURE
dc.subject GPCRs
dc.subject I-1-IMIDAZOLINE RECEPTOR
dc.subject IDENTIFICATION
dc.subject LIGAND
dc.subject MODELS
dc.subject PROTEIN
dc.subject REVERSE DOCKING
dc.subject SITES
dc.subject imidazolines
dc.subject off-target
dc.subject reverse docking
dc.subject target fishing
dc.subject 317 Pharmacy
dc.subject 318 Medical biotechnology
dc.subject 1182 Biochemistry, cell and molecular biology
dc.title Deciphering Imidazoline Off-Targets by Fishing in the Class A of GPCR field en
dc.type Article
dc.contributor.organization Division of Pharmaceutical Chemistry and Technology
dc.contributor.organization Division of Pharmaceutical Biosciences
dc.contributor.organization Drug Research Program
dc.contributor.organization Pharmaceutical Design and Discovery group
dc.contributor.organization Computational Adme
dc.description.reviewstatus Peer reviewed
dc.relation.doi https://doi.org/10.1002/minf.201900165
dc.relation.issn 1868-1743
dc.rights.accesslevel openAccess
dc.type.version acceptedVersion

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