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A partial least squares regression study with antioxidant flavonoid compounds

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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.

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Acknowledgements

The authors acknowledge the financial support given by CAPES and FAPESP (Brazilian agencies).

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Authors and Affiliations

  1. Instituto de Química de São Carlos, Universidade de São Paulo, C.P. 780, 13566-590, São Carlos, SP, Brazil

    Karen C. Weber & Albérico B. F. da Silva

  2. Instituto de Física de São Carlos, Universidade de São Paulo, C.P. 369, 13560-570, São Carlos, SP, Brazil

    Káthia M. Honório & Adriano D. Andricopulo

  3. Departamento de Física, IBILCE, Instituto de Biociências, Letras e Ciências Exatas, Universidade Estadual Paulista, 15054-000, São José do Rio Preto, SP, Brazil

    Aline T. Bruni

Authors
  1. Karen C. Weber
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  2. Káthia M. Honório
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  3. Aline T. Bruni
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  4. Adriano D. Andricopulo
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  5. Albérico B. F. da Silva
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Correspondence to Albérico B. F. da Silva.

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Weber, K.C., Honório, K.M., Bruni, A.T. et al. A partial least squares regression study with antioxidant flavonoid compounds. Struct Chem 17, 307–313 (2006). https://doi.org/10.1007/s11224-006-9048-7

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  • DOI: https://doi.org/10.1007/s11224-006-9048-7

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