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QSAR model for predicting radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes

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dc.contributor.authorAbreu, Rui M.V.
dc.contributor.authorFerreira, Isabel C.F.R.
dc.contributor.authorQueiroz, Maria João R.P.
dc.date.accessioned2010-10-07T19:46:19Z
dc.date.available2010-10-07T19:46:19Z
dc.date.issued2009
dc.description.abstractA QSAR study was developed in order to model the antioxidant activity, specifically the radical scavenger activity (RSA), of 26 di(hetero)arylamines’ derivatives of benzo[b]thiophenes. The QSAR model was constructed, using the partial least squares projection of latent structures (PLS) method, and its robustness and predictability were verified by internal and external cross-validation methods. A total of 4 molecular descriptors, belonging to RDF (Radial Distribution Function) descriptors (RDF020e and RDF045e) and 2D-autocorrelation descriptors (GATS8p and MATS5e) were selected to build the QSAR model. RDF descriptors seem to relate the presence of electronegative atoms at the inner atmosphere of the compounds to increase RSA. 2D-Autocorrelation descriptors associate the presence of polarizable and electronegative pairs of atoms, at specific topological distance, with the RSA of the compounds. Finally this QSAR model proved to be a useful tool in the prediction of radical scavenger activity of congeneric compounds and will be used to guide the synthesis of new diarylamines in our laboratory.por
dc.identifier.citationAbreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P. (2009). QSAR model for predicting radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes. European Journal of Medicinal Chemistry. ISSN 0223-5234. 44:5, p. 1952-958por
dc.identifier.doi10.1016/j.ejmech.2008.11.011
dc.identifier.issn0223-5234
dc.identifier.urihttp://hdl.handle.net/10198/2649
dc.language.isoengpor
dc.publisherElsevierpor
dc.relationEVALUATION OF ANTIOXIDANT ACTIVITY OF DI HETEROARYLAMINES AND ANTITUMORAL ACTIVITY OF POLTCYCLIC HETEROAROMATIC COMPOUNDS, INCLUDING MOLECULAR MODELLING STUDIES
dc.subjectBenzo[b]thiophenespor
dc.subjectDi(hetero)arylaminespor
dc.subjectAntioxidantspor
dc.subjectQSARpor
dc.subjectPLSpor
dc.titleQSAR model for predicting radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenespor
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleEVALUATION OF ANTIOXIDANT ACTIVITY OF DI HETEROARYLAMINES AND ANTITUMORAL ACTIVITY OF POLTCYCLIC HETEROAROMATIC COMPOUNDS, INCLUDING MOLECULAR MODELLING STUDIES
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/POCI/POCI%2FQUI%2F59407%2F2004/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F27430%2F2006/PT
oaire.citation.endPage1958por
oaire.citation.startPage1952por
oaire.citation.titleEuropean Journal of Medicinal Chemistrypor
oaire.fundingStreamPOCI
person.familyNameAbreu
person.familyNameFerreira
person.givenNameRui
person.givenNameIsabel C.F.R.
person.identifier144781
person.identifier.ciencia-id0F19-0DE2-12A2
person.identifier.ciencia-id9418-CF95-9919
person.identifier.orcid0000-0002-7745-8015
person.identifier.orcid0000-0003-4910-4882
person.identifier.ridE-8500-2013
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.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspor
rcaap.typearticlepor
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