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Coumarins and adenosine receptors: New perceptions in structure–affinity relationships

dc.contributor.authorFonseca A.
dc.contributor.authorMatos M.J.
dc.contributor.authorVilar S.
dc.contributor.authorKachler S.
dc.contributor.authorKlotz K.-N.
dc.contributor.authorUriarte E.
dc.contributor.authorBorges F.
dc.date.accessioned2020-09-02T22:17:54Z
dc.date.available2020-09-02T22:17:54Z
dc.date.issued2018
dc.identifier10.1111/cbdd.13075
dc.identifier.citation91, 1, 245-256
dc.identifier.issn17470277
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4496
dc.descriptionAdenosine receptor (AR) subtypes are involved in several physiological and pharmacological processes. Ligands that are able to selectively modulate one receptor subtype can delay or slow down the progression of diverse diseases. In this context, our research group focused its investigation into the discovery and development of novel, potent and selective AR ligands based on coumarin scaffold. Therefore, a series of 3-phenylcarboxamidocoumarins were synthesized and their affinity for the human AR subtypes was screened by radioligand binding assays for A 1 , A 2A and A 3 receptors and for A 2B by adenylyl cyclase assay. Compound 26 was found to be the most remarkable, with a hA 1 /hA 3 and hA 2A /hA 3 selectivity of 42, for the A 3 AR (K i  = 2.4 μm). Receptor-driven molecular modelling studies have provided valuable information on the binding/selectivity data of compound 26 and for the following optimization process. Moreover, compound 26 presents drug-like properties according to the general guidelines linked to the concept. © 2017 John Wiley & Sons A/S.
dc.language.isoen
dc.publisherBlackwell Publishing Ltd
dc.subjectadenosine receptors
dc.subjectcarboxamidocoumarin
dc.subjectcoumarins
dc.subject3 phenylcarboxamidocoumarin derivative
dc.subjectadenosine receptor
dc.subjectadenylate cyclase
dc.subjectcoumarin derivative
dc.subjectn (2 bromophenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (2 bromophenyl)coumarin 3 carboxamide
dc.subjectn (2 chlorophenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (2 chlorophenyl) 6 methylcoumarin 3 carboxamide
dc.subjectn (2 chlorophenyl)coumarin 3 carboxamide
dc.subjectn (2 hydroxyphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (2 hydroxyphenyl)coumarin 3 carboxamide
dc.subjectn (2 methoxyphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (2 methoxyphenyl)coumarin 3 carboxamide
dc.subjectn (2 methylphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (2 methylphenyl)coumarin 3 carboxamide
dc.subjectn (3 bromophenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (3 bromophenyl)coumarin 3 carboxamide
dc.subjectn (3 chlorophenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (3 chlorophenyl) 6 methylcoumarin 3 carboxamide
dc.subjectn (3 chlorophenyl)coumarin 3 carboxamide
dc.subjectn (3 hydroxyphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (3 hydroxyphenyl)coumarin 3 carboxamide
dc.subjectn (3 methoxyphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (3 methoxyphenyl)coumarin 3 carboxamide
dc.subjectn (3 methylphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (3 methylphenyl)coumarin 3 carboxamide
dc.subjectn (4 hydroxyphenyl) 6 methoxycoumarin 3 carboxamide
dc.subjectn (4 hydroxyphenyl)coumarin 3 carboxamide
dc.subjectn (4 methylphenyl)coumarin 3 carboxamide
dc.subjectunclassified drug
dc.subjectunindexed drug
dc.subjectadenosine receptor
dc.subjectcoumarin derivative
dc.subjectisoprotein
dc.subjectligand
dc.subjectArticle
dc.subjectbinding affinity
dc.subjectdrug receptor binding
dc.subjectdrug structure
dc.subjectdrug synthesis
dc.subjecthuman
dc.subjectmolecular docking
dc.subjectmolecular model
dc.subjectpriority journal
dc.subjectprocess optimization
dc.subjectstructure analysis
dc.subjectbinding site
dc.subjectchemistry
dc.subjectdrug design
dc.subjectmetabolism
dc.subjectprotein tertiary structure
dc.subjectradioassay
dc.subjectstructure activity relation
dc.subjectBinding Sites
dc.subjectCoumarins
dc.subjectDrug Design
dc.subjectHumans
dc.subjectLigands
dc.subjectMolecular Docking Simulation
dc.subjectProtein Isoforms
dc.subjectProtein Structure, Tertiary
dc.subjectRadioligand Assay
dc.subjectReceptors, Purinergic P1
dc.subjectStructure-Activity Relationship
dc.titleCoumarins and adenosine receptors: New perceptions in structure–affinity relationships
dc.typeArticle


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