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

• Main Authors: Anna Torkova, Olga Koroleva, Ekaterina Khrameeva, Tatyana Fedorova, Mikhail Tsentalovich
• Format: Article
• Language: English
• Published: MDPI AG 2015-10-01
• Series: International Journal of Molecular Sciences
• Subjects: antioxidant capacity; methionine dipeptides; tyrosine dipeptides; antioxidant descriptors; quantum-chemical calculations
• Online Access: http://www.mdpi.com/1422-0067/16/10/25353

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.