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Int. J. Mol. Sci. 2015, 16(10), 25353-25376; doi:10.3390/ijms161025353

Structure-Functional Study of Tyrosine and Methionine Dipeptides: An Approach to Antioxidant Activity Prediction

1
Bach Institute of Biochemistry of the Russian Academy of Sciences, Leninsky Prospekt, 33, bld 2, Moscow 119071, Russian
2
Department of Bioengineering and Bioinformatics, Moscow State University, GSP-1, Leninskie Hills, bld 73, Moscow 119234, Russian
*
Author to whom correspondence should be addressed.
Academic Editor: Marie-Christine Bacchus
Received: 6 August 2015 / Revised: 10 September 2015 / Accepted: 8 October 2015 / Published: 23 October 2015
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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. View Full-Text
Keywords: antioxidant capacity; methionine dipeptides; tyrosine dipeptides; antioxidant descriptors; quantum-chemical calculations antioxidant capacity; methionine dipeptides; tyrosine dipeptides; antioxidant descriptors; quantum-chemical calculations
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Torkova, A.; Koroleva, O.; Khrameeva, E.; Fedorova, T.; Tsentalovich, M. Structure-Functional Study of Tyrosine and Methionine Dipeptides: An Approach to Antioxidant Activity Prediction. Int. J. Mol. Sci. 2015, 16, 25353-25376.

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