Quantitative structure - Antioxidant activity relationships of flavonoid compounds

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Abstract

A quantitative structure - antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

Original languageEnglish
Pages (from-to)1079-1088
Number of pages10
JournalMolecules
Volume9
Issue number12
DOIs
Publication statusPublished - Dec 2004

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Keywords

  • Antioxidants
  • Chemometrics
  • Flavonoids
  • Free radicals
  • PLS
  • Partial least squares
  • QSAR

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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