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

Anna Torkova, Olga Koroleva, Ekaterina Khrameeva, Tatyana Fedorova, Mikhail Tsentalovich
2015 International Journal of Molecular Sciences  
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
more » ... onsible 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.
doi:10.3390/ijms161025353 pmid:26512651 pmcid:PMC4632805 fatcat:hkk2vaxsbvcb5ftechw55g6hde