The Quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems
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...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
North-Caucasus Federal University
2024-09-01
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| Series: | Современная наука и инновации |
| Subjects: | |
| Online Access: | https://msi.elpub.ru/jour/article/view/1620 |
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| Summary: | 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). |
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| ISSN: | 2307-910X |