In this work the spatial and electronic structure and vibrational spectra of the monomeric complexes of the natural dipeptide of carnosine with zinc for two tautomeric forms of N1H and N3H of its imidazole ring were studied by the quantum-chemical method of the DFT / B3LYP density functional in the 6-31G basis. Geometric and energy parameters were obtained, the values of partial charges on atoms were calculated, the frequencies and intensities of the absorption bands of the IR spectra of the complexes and the theoretical spectra of the complexes of both tautomeric forms were obtained. The paper presents energy parameters, the values of dipole moments and HOMO and LUMO orbitals as well as partial values of charges on the atoms of the complexes under study. The dipole moments of the molecules indicate a greater compactness of the spatial configuration of the complexes with the shape of the imidazole N3H ring. Theoretical interpretation of the obtained theoretical spectra of monomeric complexes of carnosine with zinc for two tautomeric forms on the distribution of potential energy over vibrational coordinates was made.
karnozin, kompleksy s cinkom, struktura, kvantovo-himicheskie raschety, kolebatel'nye spektry
1. Boldyrev A.A. Karnozin. M.: Izd-vo MGU, 1998, 320 c. [Boldyrev A.A. Carnosine. Moscow: Publishing house of the Moscow State University, 1998, 320 p. (In Russ.)]
2. Attanasio F., Cataldo S., Fisichella S., Nicoletti S., Nicoletti V.G., Pignataro B., Savarino A., Rizzarelli E. Protective effects of L- and D-carnosine on alpha-crystallin amyloid fibril formation: implications for cataract disease. Biochemistry, 2009, vol. 48, no. 27, pp. 6522-6531.
3. Dajani E.Z., Klamut M.J. Novel therapeutic approaches to gastric and duodenal ulcers: an update. Expert Opinion on Investigational Drugs, 2000, vol. 9, no. 7, pp. 1537-1544.
4. Takei M. Development of polaprezinc research. Yakugaku Zasshi, 2012, vol. 132, no. 3, pp. 271-277. (In Jap.)
5. Matsukura T., Tanaka H. Applicability of zinc complex of L-carnosine for medical use. Biochemistry, 2000, vol. 65, no. 7, pp. 817-823.
6. Sakae K., Agata T., Kamide R., Yanagisawa H. Effects of L-carnosine and its zinc complex (Polaprezinc) on pressure ulcer healing. Nutrition in Clinical Practice, 2013, vol. 28, no. 5, pp. 609-616.
7. Samborski P., Grzymisławski M. The Role of HSP70 Heat Shock Proteins in the Pathogenesis and Treatment of Inflammatory Bowel Diseases. Advances in Clinical and Experimental Medicine, 2015, vol. 24, no. 3, pp. 525-530.
8. Ooi T.C., Chan K.M., Sharif R. Antioxidant, Anti-inflammatory, and Genomic Stability Enhancement Effects of Zinc l-carnosine: A Potential Cancer Chemopreventive Agent? Nutrition and Cancer, 2017, vol. 69, no. 2, pp. 201-210.
9. Yamaguchi M. Role of nutritional zinc in the prevention of osteoporosis. Molecular and Cellular Biochemistry, 2010, vol. 338, no. 1-2, pp. 241-254.
10. Demukhamedova S.D., Alieva I.N. and Godjayev N.M. Spatial and electronic structure of monomeric and dimeric complexes of carnosine with zinc. J. Struct. Chem., 2010, vol. 51, no. 5, pp. 824-832.
11. Demukhamedova S.D., Alieva I.N., Gajiyev Z.I. Quantum chemistry investigation of the carnosine polymer complex with zinc. Fizika, 2010, vol. 16, no. 2, pp. 597-600.
12. Demuhamedova S.D., Alieva I.N., Gadzhiev Z.I., Godzhaev N.M. Ab initio issledovanie struktury i kolebatel'nogo spektra molekuly karnozina. Journal of Qafqaz University, 2009, № 27, c. 15-25. [Demukhamedova S.D., Alieva I.N. Hadjiev Z.I., Godjayev N.M. Ab initio investigation of carnosine molecule structure and vibration specter. Journal of Qafqaz University, 2009, no. 27, pp. 15-25 (In Russ.)]
13. Jamroz M.H. Vibrational Energy Distribution Analysis. VEDA 4, Warsaw, 2004-2010.
