title: Structure-Functional Study of Tyrosine and Methionine Dipeptides: An Approach to Antioxidant Activity Prediction.
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.
authors.affiliation: Bach Institute of Biochemistry of the Russian Academy of Sciences, Leninsky Prospekt, 33, bld 2, Moscow 119071, Russian. anna_torkova@mail.ru.
authors.forename: Anna
authors.initials: A
authors.lastname: Torkova
authors.affiliation: Bach Institute of Biochemistry of the Russian Academy of Sciences, Leninsky Prospekt, 33, bld 2, Moscow 119071, Russian. koroleva57@gmail.com.
authors.forename: Olga
authors.initials: O
authors.lastname: Koroleva
authors.affiliation: Department of Bioengineering and Bioinformatics, Moscow State University, GSP-1, Leninskie Hills, bld 73, Moscow 119234, Russian. khrameeva@genebee.msu.ru.
authors.forename: Ekaterina
authors.initials: E
authors.lastname: Khrameeva
authors.affiliation: Bach Institute of Biochemistry of the Russian Academy of Sciences, Leninsky Prospekt, 33, bld 2, Moscow 119071, Russian. fedorova_tv@mail.ru.
authors.forename: Tatyana
authors.initials: T
authors.lastname: Fedorova
authors.affiliation: Bach Institute of Biochemistry of the Russian Academy of Sciences, Leninsky Prospekt, 33, bld 2, Moscow 119071, Russian. snowsurfers1@gmail.com.
authors.forename: Mikhail
authors.initials: M
authors.lastname: Tsentalovich
mesh_terms: D000975:Antioxidants / Q000737:chemistry* / Q000494:pharmacology; D004151:Dipeptides / Q000737:chemistry* / Q000494:pharmacology; D008715:Methionine / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D014443:Tyrosine / Q000737:chemistry
chemical_list: D000975:Antioxidants; D004151:Dipeptides; D014443:Tyrosine; D008715:Methionine
keywords: antioxidant capacity; antioxidant descriptors; methionine dipeptides; quantum-chemical calculations; tyrosine dipeptides