QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS TO PREDICT IN VITRO TEAC AND EC50 OF SYNTHETIC ANILINES
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| Format: | Artículo científico |
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Universidad Nacional de Colombia
2010
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| author | Geovanna Tafurt-García |
| author_facet | Geovanna Tafurt-García |
| contents | QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS TO PREDICT IN VITRO TEAC AND EC50 OF SYNTHETIC ANILINES Geovanna Tafurt-García Jairo René Martínez Elena Stashenko Leonor Y. Vargas Química an QSAR EC50 TEAC anilines Quantitative Structure-Activity Rela- tionships (QSAR) are useful in understan- ding 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-picrylhy- dracyl) radicals in order to evaluate their TEAC (mmol trolox/mmol antioxidant, Trolox Equivalent Antioxidant Capacity) and EC50 (mmol antioxidant/mmol initial DPPH, Antioxidant Equivalent Concen- tration to decrease the initial DPPH con- centration by 50 %) values, respectively. Different QSARs were developed based on these data, using theoretical descrip- tors derived from geometry-optimized molecular structures. A model with elec- tronic energy (EE), total charge weighted partial positively charged surface area (PPSA-2), and exact polarizability (azz) as descriptors showed satisfactory pre- dictive TEAC performance according to internal and external validation procedu- res. It can be useful in predicting data and setting a testing priority for those com- pounds not yet synthesized or for which experimental data are not available. 2010 artículo científico 0120-2804 https://www.redalyc.org/articulo.oa?id=309026683003 en http://www.redalyc.org/revista.oa?id=3090 Revista Colombiana de Química application/pdf Universidad Nacional de Colombia Revista Colombiana de Química (Colombia) Num.1 Vol.39 |
| format | Artículo científico |
| id | redalyc_309026683003 |
| institution | Redalyc |
| language | en |
| publishDate | 2010 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS TO PREDICT IN VITRO TEAC AND EC50 OF SYNTHETIC ANILINES Geovanna Tafurt-García Química an QSAR EC50 TEAC anilines QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS TO PREDICT IN VITRO TEAC AND EC50 OF SYNTHETIC ANILINES Geovanna Tafurt-García Jairo René Martínez Elena Stashenko Leonor Y. Vargas Química an QSAR EC50 TEAC anilines Quantitative Structure-Activity Rela- tionships (QSAR) are useful in understan- ding 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-picrylhy- dracyl) radicals in order to evaluate their TEAC (mmol trolox/mmol antioxidant, Trolox Equivalent Antioxidant Capacity) and EC50 (mmol antioxidant/mmol initial DPPH, Antioxidant Equivalent Concen- tration to decrease the initial DPPH con- centration by 50 %) values, respectively. Different QSARs were developed based on these data, using theoretical descrip- tors derived from geometry-optimized molecular structures. A model with elec- tronic energy (EE), total charge weighted partial positively charged surface area (PPSA-2), and exact polarizability (azz) as descriptors showed satisfactory pre- dictive TEAC performance according to internal and external validation procedu- res. It can be useful in predicting data and setting a testing priority for those com- pounds not yet synthesized or for which experimental data are not available. 2010 artículo científico 0120-2804 https://www.redalyc.org/articulo.oa?id=309026683003 en http://www.redalyc.org/revista.oa?id=3090 Revista Colombiana de Química application/pdf Universidad Nacional de Colombia Revista Colombiana de Química (Colombia) Num.1 Vol.39 |
| title | QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS TO PREDICT IN VITRO TEAC AND EC50 OF SYNTHETIC ANILINES |
| topic | Química an QSAR EC50 TEAC anilines |
| url | https://www.redalyc.org/articulo.oa?id=309026683003 |