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Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids

A.A. Blinova, A.V. Blinov, M.A. Pirogov, K.A. Ogurkov, D.G. Maglakelidze, A.A. Yakovenko

North Caucasus Federal University

DOI: 10.26456/pcascnn/2022.14.352

Original article

Abstract: In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference between the amino acid molecule, and the «calcium phosphate – amino acid» system ∆E, the energy of the highest occupied molecular orbital EHOMO, the energy of the lowest free molecular orbital ELUMO, and the chemical rigidity of the system η were calculated. In this work, 8 essential proteinogenic amino acids were considered as stabilizers. As a result of the data analysis, it is found that all the presented interactions are energetically favorable: ∆E > 3370 kcal/mol, and the chemical rigidity of these interactions is in the range from 0,049 to 0,090 eV. Based on the obtained data, the most stable and energetically favorable interaction is the «calcium phosphate – Lys» system (∆E = 3395,848 ± 0,151 kcal/mol, η = 0,085 ± 0,006 eV). To confirm the data obtained, the samples were examined by IR spectroscopy. It has been established that the interaction of the amino acid lysine with the surface of a calcium phosphate particle occurs when oxygen is bound to amino groups in the lysine molecule.

Keywords: quantum chemical modeling, calcium phosphate, valine, leucine, isoleucine, methionine, threonine, lysine, phenylalanine, tryptophan, chemical rigidity, IR spectroscopy method, total energy of the molecular complex

  • Anastasiya A. Blinova – Ph. D., Assistant professor, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Andrey V. Blinov – Ph. D., Assistant professor, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Maxim A. Pirogov – 3rd year student, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Kirill A. Ogurkov – 2nd year student, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • David G. Maglakelidze – 4nd year student, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University
  • Andrey A. Yakovenko – 2nd year student, Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology, North Caucasus Federal University

Reference:

Blinova, A.A. Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids / A.A. Blinova, A.V. Blinov, M.A. Pirogov, K.A. Ogurkov, D.G. Maglakelidze, A.A. Yakovenko // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2022. — I. 14. — P. 352-361. DOI: 10.26456/pcascnn/2022.14.352. (In Russian).

Full article (in Russian): download PDF file

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