Publication
Virtual screening of thieno[3,2-b]pyridine arylthioether (hetero)aryltriazole derivatives as potential tyrosine kinase VEGFR2 inhibitors.
| dc.contributor.author | Calhelha, Ricardo C. | |
| dc.contributor.author | Begouin, Agathe | |
| dc.contributor.author | Campos, Joana F. | |
| dc.contributor.author | Ferreira, Isabel C.F.R. | |
| dc.contributor.author | Queiroz, Maria João R.P. | |
| dc.contributor.author | Abreu, Rui M.V. | |
| dc.date.accessioned | 2014-05-09T10:04:58Z | |
| dc.date.available | 2014-05-09T10:04:58Z | |
| dc.date.issued | 2013 | |
| dc.description.abstract | Recently we presented a series of thieno[3,2-d]pyrimidinc ether I ,3-diaryl ureas with potent VEGFR2 inhibit ion activity. The binding mode was analyzed and the compounds showed a type-11 tyrosine kinase inhibition mode, with the thienopyrimidine moiety forming a Hydrogen Bond (H-bond) with CYS919 residue and the urea moiety forming a H-bonds with key residues G LU885 and ASP I 046 of the kinase domain. In this study, the potential of changing the more widely used urea moiety to a triazole moiety now in thieno[3,2-b)pyridine a rylthioethers, was analyzed. A number of 3D thieno[3.2-b ]pyrid ine arylthioethers (hetero )aryltriazole derivatives (Figure I) were designed and then molecular docking studies, using AutoDock4, were performed against a VEGFR2 crystal. | por |
| dc.identifier.citation | Calhelha, Ricardo C.; Begouin, Agathe; Campos, Joana F.; Ferreira, Isabel C.F.R.; Queiroz, Maria-João R. P.; Abreu, Rui M.V. (2013). Virtual screening of thieno[3,2-b]pyridine arylthioether (hetero)aryltriazole derivatives as potential tyrosine kinase VEGFR2 inhibitors. In XIX Encontro Galego-Português de Química. Vigo. ISBN 978-84-695-8688-4 | por |
| dc.identifier.issn | 978-84-695-8688-4 | |
| dc.identifier.uri | http://hdl.handle.net/10198/9475 | |
| dc.language.iso | eng | por |
| dc.peerreviewed | yes | por |
| dc.publisher | Colegio Oficial de Quimicos de Galicia | por |
| dc.title | Virtual screening of thieno[3,2-b]pyridine arylthioether (hetero)aryltriazole derivatives as potential tyrosine kinase VEGFR2 inhibitors. | por |
| dc.type | conference object | |
| dspace.entity.type | Publication | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876-PPCDTI/PTDC%2FQUI-QUI%2F111060%2F2009/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F68344%2F2010/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/SFRH/SFRH%2FBPD%2F36753%2F2007/PT | |
| oaire.citation.conferencePlace | Vigo, Espanha | por |
| oaire.citation.title | XIX Encontro Galego-Português de Química | por |
| oaire.fundingStream | 5876-PPCDTI | |
| oaire.fundingStream | SFRH | |
| oaire.fundingStream | SFRH | |
| person.familyName | Calhelha | |
| person.familyName | Ferreira | |
| person.familyName | Abreu | |
| person.givenName | Ricardo C. | |
| person.givenName | Isabel C.F.R. | |
| person.givenName | Rui M.V. | |
| person.identifier | 144781 | |
| person.identifier.ciencia-id | F313-E3CE-554E | |
| person.identifier.ciencia-id | 9418-CF95-9919 | |
| person.identifier.ciencia-id | 0F19-0DE2-12A2 | |
| person.identifier.orcid | 0000-0002-6801-4578 | |
| person.identifier.orcid | 0000-0003-4910-4882 | |
| person.identifier.orcid | 0000-0002-7745-8015 | |
| person.identifier.rid | J-2172-2014 | |
| person.identifier.rid | E-8500-2013 | |
| person.identifier.scopus-author-id | 6507978333 | |
| person.identifier.scopus-author-id | 36868826600 | |
| person.identifier.scopus-author-id | 7003290613 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | openAccess | por |
| rcaap.type | conferenceObject | por |
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