Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid»
A.A. Blinova1, E.S. Kastarnova2, M.A. Pirogov1, Ye..S. Kuznetsov3, P.S. Leontiev1, D.D. Filippov1
1 North Caucasus Federal University
2 Stavropol State Agrarian University
3 Stavropol State Medical University
Abstract: In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles – essential amino acid» was determined using quantum chemical simulation. To begin with, quantum chemical simulation of individual molecules of manganese silicate and essential amino acids was carried out, after which molecular systems «manganese silicate nanoparticles – essential amino acids» were modeled, in which an oxygen atom attached to silicon atom in manganese silicate was combined with an ionized amino group of amino acids. As a result, it was found that the molecular systems «manganese silicate nanoparticles – essential amino acids» are energetically advantageous and chemically stable. Based on the data obtained, it can be concluded that the optimal configuration of these molecular systems is the interaction of manganese silicate with lysine through the ionized α-amino group of lysine. This molecular system has the highest values of the difference in total energy (ΔE = 73.268 kcal/mol) and chemical hardness (η = 0.144 eV), which are indicators of energy benefits and chemical stability of molecular system. After mixing manganese acetate, L-lysine and sodium silicate, manganese silicate nanoparticles stabilized with L-lysine were obtained.
Keywords: manganese silicate nanoparticles, essential amino acids, quantum chemical modeling, lysine, IR spectroscopy
- Anastasia A. Blinova – Ph. D., Docent, Department of Physics and Technology of Nanostructures and Materials, North Caucasus Federal University
- Elena S. Kastarnova – Ph. D., Researcher, Department of Therapy and Pharmacology, Stavropol State Agrarian University
- Maxim A. Pirogov – 4th year student, Department of Physics and Technology of Nanostructures and Materials of the Faculty of Physics and Technology, North Caucasus Federal University
- Yegor S. Kuznetsov – 3rd year student, Pediatric Faculty, Stavropol State Medical University
- Pavel S. Leontiev – 3rd year student, Department of Physics and Technology of Nanostructures and Materials of the Faculty of Physics and Technology, North Caucasus Federal University
- Dionis D. Filippov – 3rd year student, Department of Physics and Technology of Nanostructures and Materials of the Faculty of Physics and Technology, North Caucasus Federal University
Blinova, A.A. Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid» / A.A. Blinova, E.S. Kastarnova, M.A. Pirogov, Ye..S. Kuznetsov, P.S. Leontiev, D.D. Filippov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2023. — I. 15. — P. 940-949. DOI: 10.26456/pcascnn/2023.15.940. (In Russian).
Full article (in Russian): download PDF file
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