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dc.rights.licenseAtribución-NoComercial 4.0 Internacional
dc.contributor.authorTafurt García, Geovanna
dc.contributor.authorMartinez, Jairo René
dc.contributor.authorStashenko, Elena
dc.contributor.authorVargas, Leonor Y.
dc.date.accessioned2019-06-26T14:03:12Z
dc.date.available2019-06-26T14:03:12Z
dc.date.issued2010
dc.identifier.urihttps://repositorio.unal.edu.co/handle/unal/30001
dc.description.abstractQuantitative Structure-Activity Relationships (QSAR) are useful in understanding how chemical structure relates to the biological activity of natural or synthetic compounds and for designing newer and better compounds. In the present study, 22 N-arylmethyl substituted anilines were treated with ABTS (2,2’-azinobis- (3- ethylbenzothiazoline-6-sulfonic-acid)) and DPPH (2,2-diphenyl-1-picrylhydracyl) radicals in order to evaluate their TEAC (mmol trolox/mmol antioxidant, Trolox Equivalent Antioxidant Capacity) and EC50 (mmol antioxidant/mmol initial DPPH, Antioxidant Equivalent Concentration to decrease the initial DPPH concentration by 50 %) values, respectively. Different QSARs were developed based on these data, using theoretical descriptors derived from geometry-optimized molecular structures. A model with electronic energy (EE), total charge weighted partial positively charged surface area (PPSA-2), and exact polarizability (alfa - zz) as descriptors showed satisfactory predictive TEAC performance according to internal and external validation procedures. It can be useful in predicting data and setting a testing priority for those compounds not yet synthesized or for which experimental data are not available.
dc.format.mimetypeapplication/pdf
dc.language.isospa
dc.publisherUniversidad Nacional de Colombia
dc.relationhttp://revistas.unal.edu.co/index.php/rcolquim/article/view/16130
dc.relation.ispartofUniversidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de Química
dc.relation.ispartofRevista Colombiana de Química
dc.relation.ispartofseriesRevista Colombiana de Química; Vol. 39, núm. 1 (2010); 33-45 0120-2804
dc.rightsDerechos reservados - Universidad Nacional de Colombia
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.titleQuantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines
dc.typeArtículo de revista
dc.type.driverinfo:eu-repo/semantics/article
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.eprintshttp://bdigital.unal.edu.co/20075/
dc.identifier.eprintshttp://bdigital.unal.edu.co/20075/2/
dc.relation.referencesTafurt García, Geovanna and Martinez, Jairo René and Stashenko, Elena and Vargas, Leonor Y. (2010) Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines. Revista Colombiana de Química; Vol. 39, núm. 1 (2010); 33-45 0120-2804 .
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.coarversionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.contentText
dc.type.redcolhttp://purl.org/redcol/resource_type/ART
oaire.accessrightshttp://purl.org/coar/access_right/c_abf2


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Atribución-NoComercial 4.0 InternacionalThis work is licensed under a Creative Commons Reconocimiento-NoComercial 4.0.This document has been deposited by the author (s) under the following certificate of deposit