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A partial least squares regression study with antioxidant flavonoid compounds |
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| Authors: | Karen C Weber Káthia M Honório Aline T Bruni Adriano D Andricopulo Albérico B F da Silva |
| Institution: | 1. Instituto de Química de S?o Carlos, Universidade de S?o Paulo, C.P. 780, 13566-590, S?o Carlos, SP, Brazil 2. Instituto de Física de S?o Carlos, Universidade de S?o Paulo, C.P. 369, 13560-570, S?o Carlos, SP, Brazil 3. Departamento de Física, IBILCE, Instituto de Biociências, Letras e Ciências Exatas, Universidade Estadual Paulista, 15054-000, S?o José do Rio Preto, SP, Brazil |
| Abstract: | The quantitative structure-activity relationship of a set of 19 flavonoid compounds presenting antioxidant activity was studied by means of PLS (Partial Least Squares) regression. The optimization of the structures and calculation of electronic properties were done by using the semiempirical method AM1. A reliable model (r 2=0.806 and q 2=0.730) was obtained and from this model it was possible to consider some aspects of the structure of the flavonoid compounds studied that are related with their free radical scavenging ability. The quality of the PLS model obtained in this work indicates that it can be used in order to design new flavonoid compounds that present ability to scavenge free radicals. |
| Keywords: | Flavonoid compounds Antioxidant activity PLS regression |
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