The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems
https://doi.org/10.37493/2307-910X.2024.2.7
Abstract
Within the framework of this work, a quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems was carried out using the quantum chemical modeling method in the IQmol molecular editor using the QChem program. Quantum chemical modeling was carried out through the interaction of the selenium atom with various functional groups of amino acids in the C-terminal region of the K-casein. The main parameters analyzed were the difference in the total energy of the amino acid sequence in the C-terminal section of the K-casein with the total energy of the interaction of the selenium atom with a given molecular structure (∆E), as well as chemical rigidity (η). As a result, it was found that the enrichment of dairy products with selenium-containing nanoscale systems is energetically advantageous (∆E ≥ 2399.650 kcal/mol) and chemically stable (0.053 ≤ η ≤ 0.070 eV), and the optimal interaction configuration is the connection of a selenium atom with the C-terminal site of Kcasein through the hydroxyl group of serine bound by a peptide bond with glutamic acid (∆E = 2400.139 kcal/mol, η = 0.070 eV).
Keywords
Supporting agencies: the research was carried out at the expense of a grant from the Russian Science Foundation No. 23-16-00120, https://rscf.ru/project/23-16-00120/.
About the Authors
Z. A. Rekhman
North-Caucasus Federal University
Russian Federation
Russian Federation
Zafar A. Rekhman – Assistant at the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
M. A. Pirogov
North-Caucasus Federal University
Russian Federation
Russian Federation
Maxim A. Pirogov – Student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
A. V. Serov
North-Caucasus Federal University
Russian Federation
Russian Federation
Alexander V. Serov – Dr. Sci. (Techn.), Associate Professor of the Department of Inorganic and Physical Chemistry, Faculty of Chemistry
Stavropol
I. M. Shevchenko
North-Caucasus Federal University
Russian Federation
Russian Federation
Irina M. Shevchenko – PhD, Associate Professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
A. V. Blinov
North-Caucasus Federal University
Russian Federation
Russian Federation
Andrey V. Blinov – PhD, Head of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
Stavropol
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Review
For citations:
Rekhman Z.A., Pirogov M.A., Serov A.V., Shevchenko I.M., Blinov A.V. The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems. Modern Science and Innovations. 2024;(2):69-75. (In Russ.) https://doi.org/10.37493/2307-910X.2024.2.7
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