CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Modeling the adiabatic potential of mercaptopurine tautomers and conformers
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Read | Erman Yevgeniy A., Alykova Olga M., Smirnov Vladimir V., Grechukhina Oksana N., Kartashov Maksim V., Popov Andrey A. Modeling the adiabatic potential of mercaptopurine tautomers and conformers // Caspian journal : management and high technologies. — 2012. — №4. — pp. 71-80. |
Erman Yevgeniy A. - Ph.D. (Engineering), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Alykova Olga M. - Ph.D. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Grechukhina Oksana N. - Ph.D. (Physics and Mathematics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Kartashov Maksim V. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
Popov Andrey A. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kof@aspu.ru
The article relates that mercaptopurine is a cytostatic preparation belonging in medical practice to a group of anti-metabolites. Its tautomer derivatives are a basis of the whole class of antineoplastic medicines. According to the paper, mercaptopurine tautomers and its conformers can be considered as purine 4SH-substitutes. This fact is used as a criterion for justifying the reliability of the received estimates of its adiabatic parameter potential in studied connections. Additional justification of its specified reliability provides probable coincidence of the results of theoretical and experimental interpretation of its oscillatory ranges, as well as for its interface-related fragments in electronic structures. The research work implements the DFT/b3LYP/6-311G method of theoretical modeling of structure and vibrational spectra for tautomers of N7 and N9 mercaptopurine and for 4S-H1-purine, while also giving an interpretation of the available experimental data. The commentary says that spectral identification of the 4S-purine tautomers enables them to be used to alter the provision of strips in the vibrational spectra of compounds and in their intensity. Generally, flat fluctuations would occur in a range above 700 cm-1 (note that the 600 cm-1 example is lower than the non-planar deformation fluctuations of NH bonds, which normally settle down in range). The studied connections, being in a condensed state, are formed by dimers. The general regularity of change of fundamental frequencies of fluctuations is thus observed upon transition from a monomer to a dimer with a hydrogen bond. The frequency of non-planar fluctuation of communication of NH adjoining the hydrogen bond in the IR spectra is very intense, and could possibly be used for spectral identification of the mercaptopurine dimers.
Key words: mercaptopurine,vibrational spectra,molecular spectra,IR spectra,adiabatic potential,force constants