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Synthesis, docking, enzymatic and cellular assays of thieno[3,2-b]pyridine-thioether-1,3-diarylureas as VEGFR2 inhibitors

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dc.contributor.authorQueiroz, Maria João R.P.
dc.contributor.authorPeixoto, Daniela
dc.contributor.authorCalhelha, Ricardo C.
dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorFroufe, Hugo J.C.
dc.contributor.authorFerreira, Isabel C.F.R.
dc.contributor.authorCosta, Raquel
dc.contributor.authorSoares, Raquel
dc.date.accessioned2013-01-14T10:11:39Z
dc.date.available2013-01-14T10:11:39Z
dc.date.issued2012
dc.description.abstractVascular endothelial growth factor receptor 2 (VEGFR2) is a class of tyrosine kinase receptors, expressed primarily in endothelial cells , and is activated by the specific binding of VEGF to the VEGFR2 extracellular regulatory domain, undergoing autophosphorylation, triggering signaling pathways leading to endothelial cell proliferation and subsequent angiogenesis.111 Small molecules may actas inhibitors by competing for the ATP-binding si te of the VEGFR2 intracellular tyrosine kinase domain, thereby preventing the intracellular signaling that leads to angiogenesisYl Herein, we report the synthesis of nove! nine 1-aryl-3-[2-, 3- or 4-(thieno[3,2-b]pyridin-7-ylthio)phenyl]ureas as VEGFR2 inhibitors. The compounds presented below, with the arylurea in the meta position to the thioether, showed the lowest IC50 values (0.4-0.9 ]lM) in enzymatic assays. Using molecular docking (A) and molecular dynamics simulations, a convincing rationalization was achieved to explain the highest potency of these compounds.por
dc.identifier.citationQueiroz, Maria João; Peixoto, Daniela; Calhelha, Ricardo C.; Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Costa, Raquel; Soares, Raquel (2012). Synthesis, docking, enzymatic and cellular assays of thieno[3,2-b]pyridine-thioether-1,3-diarylureas as VEGFR2 inhibitors. In 3º Encontro Nacional de Química Terapêutica e 1st Portuguese-Spanish-Brazilian Meeting on Medicinal Chemistry. Aveiropor
dc.identifier.urihttp://hdl.handle.net/10198/7899
dc.language.isoengpor
dc.peerreviewedyespor
dc.relationPEst-C/QUI/UI686/2011
dc.relationPEstOE/AGR/UI0690/2011
dc.relationStrategic Project - UI 38 - 2011-2012
dc.titleSynthesis, docking, enzymatic and cellular assays of thieno[3,2-b]pyridine-thioether-1,3-diarylureas as VEGFR2 inhibitorspor
dc.typeconference object
dspace.entity.typePublication
oaire.awardTitleStrategic Project - UI 38 - 2011-2012
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/PEst-OE%2FSAU%2FUI0038%2F2011/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876-PPCDTI/PTDC%2FQUI-QUI%2F111060%2F2009/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F68344%2F2010/PT
oaire.citation.conferencePlaceAveiropor
oaire.citation.title3º Encontro Nacional de Química Terapêutica e 1st Portuguese-Spanish-Brazilian Meeting on Medicinal Chemistry, 28 a 30 de Novembropor
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream5876-PPCDTI
oaire.fundingStreamSFRH
person.familyNameCalhelha
person.familyNameAbreu
person.familyNameFerreira
person.givenNameRicardo C.
person.givenNameRui M.V.
person.givenNameIsabel C.F.R.
person.identifier144781
person.identifier.ciencia-idF313-E3CE-554E
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-id9418-CF95-9919
person.identifier.orcid0000-0002-6801-4578
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0003-4910-4882
person.identifier.ridJ-2172-2014
person.identifier.ridE-8500-2013
person.identifier.scopus-author-id6507978333
person.identifier.scopus-author-id7003290613
person.identifier.scopus-author-id36868826600
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspor
rcaap.typeconferenceObjectpor
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