Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines
Quantitative 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...
- Autores:
-
Tafurt García, Geovanna
Martinez, Jairo René
Stashenko, Elena
Vargas, Leonor Y.
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2010
- Institución:
- Universidad Nacional de Colombia
- Repositorio:
- Universidad Nacional de Colombia
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.unal.edu.co:unal/30001
- Acceso en línea:
- https://repositorio.unal.edu.co/handle/unal/30001
http://bdigital.unal.edu.co/20075/
http://bdigital.unal.edu.co/20075/2/
- Palabra clave:
- Rights
- openAccess
- License
- Atribución-NoComercial 4.0 Internacional
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Atribución-NoComercial 4.0 InternacionalDerechos reservados - Universidad Nacional de Colombiahttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Tafurt García, Geovannadc2ea1c4-da1a-4307-a428-a71d2a874e40300Martinez, Jairo René4bdb9224-5721-4a4b-90c7-5ee1b5531e0f300Stashenko, Elenacc9c0738-1f66-437e-aa9a-cf90b3c0fc0e300Vargas, Leonor Y.142736bc-89cc-48a3-81d6-83c9cfe153463002019-06-26T14:03:12Z2019-06-26T14:03:12Z2010https://repositorio.unal.edu.co/handle/unal/30001http://bdigital.unal.edu.co/20075/http://bdigital.unal.edu.co/20075/2/Quantitative 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.application/pdfspaUniversidad Nacional de Colombiahttp://revistas.unal.edu.co/index.php/rcolquim/article/view/16130Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de QuímicaRevista Colombiana de QuímicaRevista Colombiana de Química; Vol. 39, núm. 1 (2010); 33-45 0120-2804Tafurt 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 .Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilinesArtículo de revistainfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Texthttp://purl.org/redcol/resource_type/ARTORIGINAL16130-49967-1-PB.pdfapplication/pdf235756https://repositorio.unal.edu.co/bitstream/unal/30001/1/16130-49967-1-PB.pdf82eb1cf580e7dd46dcdd74a02e84b2a7MD51THUMBNAIL16130-49967-1-PB.pdf.jpg16130-49967-1-PB.pdf.jpgGenerated Thumbnailimage/jpeg8015https://repositorio.unal.edu.co/bitstream/unal/30001/2/16130-49967-1-PB.pdf.jpg12fb7069e0f819c3b238a7f94293368fMD52unal/30001oai:repositorio.unal.edu.co:unal/300012022-11-24 23:02:51.478Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co |
dc.title.spa.fl_str_mv |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
spellingShingle |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title_short |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title_full |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title_fullStr |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title_full_unstemmed |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
title_sort |
Quantitative structure–activity relationships to predict in vitro teac and ec50 of synthetic anilines |
dc.creator.fl_str_mv |
Tafurt García, Geovanna Martinez, Jairo René Stashenko, Elena Vargas, Leonor Y. |
dc.contributor.author.spa.fl_str_mv |
Tafurt García, Geovanna Martinez, Jairo René Stashenko, Elena Vargas, Leonor Y. |
description |
Quantitative 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. |
publishDate |
2010 |
dc.date.issued.spa.fl_str_mv |
2010 |
dc.date.accessioned.spa.fl_str_mv |
2019-06-26T14:03:12Z |
dc.date.available.spa.fl_str_mv |
2019-06-26T14:03:12Z |
dc.type.spa.fl_str_mv |
Artículo de revista |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
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Text |
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http://purl.org/redcol/resource_type/ART |
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http://purl.org/coar/resource_type/c_6501 |
status_str |
publishedVersion |
dc.identifier.uri.none.fl_str_mv |
https://repositorio.unal.edu.co/handle/unal/30001 |
dc.identifier.eprints.spa.fl_str_mv |
http://bdigital.unal.edu.co/20075/ http://bdigital.unal.edu.co/20075/2/ |
url |
https://repositorio.unal.edu.co/handle/unal/30001 http://bdigital.unal.edu.co/20075/ http://bdigital.unal.edu.co/20075/2/ |
dc.language.iso.spa.fl_str_mv |
spa |
language |
spa |
dc.relation.spa.fl_str_mv |
http://revistas.unal.edu.co/index.php/rcolquim/article/view/16130 |
dc.relation.ispartof.spa.fl_str_mv |
Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de Química Revista Colombiana de Química |
dc.relation.ispartofseries.none.fl_str_mv |
Revista Colombiana de Química; Vol. 39, núm. 1 (2010); 33-45 0120-2804 |
dc.relation.references.spa.fl_str_mv |
Tafurt 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.spa.fl_str_mv |
Derechos reservados - Universidad Nacional de Colombia |
dc.rights.coar.fl_str_mv |
http://purl.org/coar/access_right/c_abf2 |
dc.rights.license.spa.fl_str_mv |
Atribución-NoComercial 4.0 Internacional |
dc.rights.uri.spa.fl_str_mv |
http://creativecommons.org/licenses/by-nc/4.0/ |
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info:eu-repo/semantics/openAccess |
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Atribución-NoComercial 4.0 Internacional Derechos reservados - Universidad Nacional de Colombia http://creativecommons.org/licenses/by-nc/4.0/ http://purl.org/coar/access_right/c_abf2 |
eu_rights_str_mv |
openAccess |
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application/pdf |
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Universidad Nacional de Colombia |
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Universidad Nacional de Colombia |
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