QUANTUM CHEMICAL MODELING OF THE TYPE OF COORDINATION OF MANGANESE WITH VITAMIN B2 AND ESSENTIAL AMINO ACIDS
https://doi.org/10.37493/2307-910X.2022.4.6
Abstract
Within the framework of this study, quantum chemical modeling of the type of coordination of manganese with vitamin B2 and essential amino acids was carried out. The interaction of manganese with amino acids was carried out through the carboxyl group and amino group of the amino acid, interaction with vitamin B2 was carried out through various pairs of enolic oxygen and a neighboring nitrogen heteroatom. As a result of modeling, it was found that all the presented interactions are energetically favorable (∆E ≥ 2331,756 kcal/mol) and chemically stable (η ≥ 0.096 eV). The coordination of manganese with vitamin B2 and essential amino acids occurs through N3 and enolic oxygen attached to the C2 atom in the pyrimidine ring of vitamin B2, and through the carboxyl group and amino group attached to the C2 atom of amino acids.
Supporting agencies: The study was supported financially by the Council for Grants of the President of the Russian Federation (project MK-478.2022.5)
About the Authors
A. A. Gvozdenko
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Gvozdenko Alexey A., Assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
M. A. Pirogov
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Pirogov Maxim A., student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
A. V. Blinov
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Blinov Andrey V., Ph. D., Assistant professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
Al. B. Golik
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Golik Alexey B., Assistant of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
A. A. Yakovenko
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Yakovenko Andrey A., student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
A. A. Blinova
FSAEI HE "North-Caucasus Federal University"
Russian Federation
Russian Federation
Blinova Anastasiya A., Ph. D., assistant professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Pushkin str. 1, 355029 Stavropol
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Review
For citations:
Gvozdenko A.A., Pirogov M.A., Blinov A.V., Golik A.B., Yakovenko A.A., Blinova A.A. QUANTUM CHEMICAL MODELING OF THE TYPE OF COORDINATION OF MANGANESE WITH VITAMIN B2 AND ESSENTIAL AMINO ACIDS. Modern Science and Innovations. 2022;(4):58-67. https://doi.org/10.37493/2307-910X.2022.4.6
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