Structure-functional study of tyrosine and methionine dipeptides: An approach to antioxidant activity prediction

Anna Torkova, Olga Koroleva, Ekaterina Khrameeva, Tatyana Fedorova, Mikhail Tsentalovich

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

Quantum chemical methods allow screening and prediction of peptide antioxidant activity on the basis of known experimental data. It can be used to design the selective proteolysis of protein sources in order to obtain products with antioxidant activity. Molecular geometry and electronic descriptors of redox-active amino acids, as well as tyrosine and methionine-containing dipeptides, were studied by Density Functional Theory method. The calculated data was used to reveal several descriptors responsible for the antioxidant capacities of the model compounds based on their experimentally obtained antioxidant capacities against ABTS (2,2′-Azino-bis-(3-ethyl-benzothiazoline-6-sulfonate)) and peroxyl radical. A formula to predict antioxidant activity of peptides was proposed.

Original languageEnglish
Pages (from-to)25353-25376
Number of pages24
JournalInternational Journal of Molecular Sciences
Volume16
Issue number10
DOIs
Publication statusPublished - 23 Oct 2015
Externally publishedYes

Keywords

  • Antioxidant capacity
  • Antioxidant descriptors
  • Methionine dipeptides
  • Quantum-chemical calculations
  • Tyrosine dipeptides

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