Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids
https://doi.org/10.37493/2307-910X.2023.4.7
Abstract
As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles. Quantum chemical modeling was carried out using the QChem software and the IQmol molecular editor. At the first stage, the modeling of the magnesium phosphate molecule and the molecules of essential amino acids was carried out, then the modeling of the molecular complex "amino acid- Mg3(PO4)2" was considered, in which the interaction of magnesium phosphate with an amino acid passed through an amino group. As a result, models of molecular complexes were obtained, and the values of the total energy of the molecular complex, the energies of the highest populated and lowest free molecular orbitals, chemical rigidity and the difference in the total energy of the amino acid and the molecular complex "amino acid- Mg3(PO4)2" were calculated. As a result, it was found that essential amino acids can be effective stabilizers of magnesium phosphate nanoparticles, which is confirmed by the values of the difference in total energy and chemical rigidity of molecular complexes. Due to the fact that the molecular complex of tryptophan and magnesium phosphate, in which the interaction of molecules occurs through the amino group in the in the indole ring of tryptophan, has the highest values of the difference in the total energy (∆E = 1946,223 kcal/mol) and chemical hardness (ε = 0.121 eV), it can be concluded that tryptophan is the optimal stabilizer for nanoparticles magnesium phosphate.
Keywords
computer quantum chemical modeling,
essential amino acids,
magnesium phosphate nanoparticles,
tryptophan,
chemical hardness
Supporting agencies: The study was carried out with the financial support of the Presidential Grants Council of the Russian Federation (project SP-476.2022.4).
About the Authors
A. A. Blinova
North Caucasus Federal University
Russian Federation
Russian Federation
Anastasiya A. Blinova – PhD, Assistant Professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
1, Pushkin St., Stavropol, 355029, 8-988-767-94-60
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
1, Pushkin St., Stavropol, 355029, 8-961-488-39-20
I. M. Shevchenko
North Caucasus Federal University
Russian Federation
Russian Federation
Irina M. Shevchenko – PhD, Assistant Professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
1, Pushkin St., Stavropol, 355029, 8-918-787-33-30
P. S. Leontev
North Caucasus Federal University
Russian Federation
Russian Federation
Pavel S. Leontev – Student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
1, Pushkin St., Stavropol, 355029, 8-928-010-69-02
D. D. Filippov
North Caucasus Federal University
Russian Federation
Russian Federation
Dionis D. Filippov – Student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology
1, Pushkin St., Stavropol, 355029, 8-905-445-83-53
E. S. Kuznetsov
Stavropol State Medical University
Russian Federation
Russian Federation
Egor S. Kuznetsov – Student of the Pedagogical Faculty
310, Mira St., 355017, Stavropol, 8-928-009-53-71
References
1. Salimi MH, Heughebaert JC, Nancollas GH. Crystal growth of calcium phosphates in the presence of magnesium ions. Langmuir. 1985;119-122.
2. Hawkesford MJ et al. Marschner's mineral nutrition of higher plants. Academic press. 2012;135-189.
3. Maathuis FJM. et al. Physiological functions of mineral macronutrients. Current opinion in plant biology. 2009;12(3):250-258.
4. Hawkesford MJ et al. Functions of macronutrients Marschner's Mineral Nutrition of Plants. Academic Press. 2023:201-281.
5. Bauer J, Gerss J. Longitudinal analysis of macronutrients and minerals in human milk produced by mothers of preterm infants. Clinical nutrition. 2011;30(2):215-220.
6. Muth AK, Park SQ. The impact of dietary macronutrient intake on cognitive function and the brain. Clinical Nutrition. 2021;40(6):3999-4010.
7. Costa-Pinto R, Gantner D. Macronutrients, minerals, vitamins and energy. Anaesthesia & Intensive Care Medicine. 2020;21(3):157-161.
8. Lindberg JS et al. Magnesium bioavailability from magnesium citrate and magnesium oxide. Journal of the American college of nutrition. 1990;99(1):48-55.
9. Hoy SM, Scott LJ, Wagstaff AJ. Sodium picosulfate/magnesium citrate: a review of its use as a colorectal cleanser. Drugs. 2009;69:123-136.
10. Ukholkina GB. Rol' magniya v zabolevaniyakh serdechno–sosudistoi sistemy. RMZh. 2011; 19(7):476-480.
11. Akhtar MI et. al. Magnesium, a drug of diverse use. Journal of the Pakistan Medical Association. 2011;61(12):1220.
12. Touyz RM. Magnesium in clinical medicine. Frontiers in Bioscience-landmark. 2004;9(2):1278-1293.
13. Bertran O et al. Synergistic approach to elucidate the incorporation of magnesium ions into hydroxyapatite. Chemistry – A European Journal. 2015;21(6):2537-2546.
14. Cole JC et al. Nitrogen, phosphorus, calcium, and magnesium applied individually or as a slow release or controlled release fertilizer increase growth and yield and affect macronutrient and micronutrient concentration and content of field-grown tomato plants. Scientia Horticulturae. 2016;211:420-430.
15. Sengupta J. et al. Physiologically important metal nanoparticles and their toxicity. Journal of Nanoscience and Nanotechnology. 2014;14(1):990-1006.
16. Whitby CP et al. Nanoparticle adsorption and stabilisation of surfactant-free emulsions. Journal of colloid and interface science. 2006;301(1):342-345.
17. Aguey-Zinsou KF, Ares-Fernández JR. Synthesis of colloidal magnesium: a near room temperature store for hydrogen. Chemistry of Materials. 2008;20(2):376-378.
18. Papina YuV, Godymchuk AYu. Agregativnaya ustoichivost' suspenzii nanochastits v rastvorakh aminokislot. Chetvertyi mezhdistsiplinarnyi nauchnyi forum s mezhdunarodnym uchastiem ―Novye materialy i perspektivnye tekhnologii‖, Moskva, 27–30 noyabrya 2018 goda. Tom I. Moskva: Buki Vedi; 2018. P. 413-415. (In Russ.).
19. Sultana S et al.Stability issues and approaches to stabilised nanoparticles based drug delivery system. Journal of Drug Targeting. 2020;28(5):468-486.
20. Maglakelidze D. G. i dr. Cintez i izuchenie struktury bioaktivnykh nanochastits silikata magniya. Nanoindustriya. 2023;16(3-4)(121):186-195. (In Russ.).
21. Nathanael K et al. Computational modelling and microfluidics as emerging approaches to synthesis of silver nanoparticles–A review. Chemical Engineering Journal. 2022;436:135178.
22. Karagiannakis NP, Skouras ED, Burganos VN. Modelling thermal conduction in nanoparticle aggregates in the presence of surfactants. Nanomaterials. 2020;10(11):2288.
23. Blinova AA i dr. Komp'yuternoe kvantovo-khimicheskoe modelirovanie vzaimodeistviya fosfata kal'tsiya s aminokislotami. Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov. 2022;14:352-361. (In Russ.).
24. Blinova AA et al. Synthesis and characterization of calcium silicate nanoparticles stabilized with amino acids. Micromachines. 2023;14(2):245.
Review
For citations:
Blinova A.A., Pirogov M.A., Shevchenko I.M., Leontev P.S., Filippov D.D., Kuznetsov E.S. Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids. Modern Science and Innovations. 2023;(4):64-71. https://doi.org/10.37493/2307-910X.2023.4.7
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