Thermodynamic properties of temozolomide in crystalline and gaseous aggregate states

  • Yana N. Yurkshtovich Belarusian State University, 4 Niezaliežnasci Avenue, Minsk 220030, Belarus
  • Andrey V. Blokhin Belarusian State University, 4 Niezaliežnasci Avenue, Minsk 220030, Belarus https://orcid.org/0000-0002-8135-493X
DOI: https://doi.org/10.33581/2520-257X-2022-1-18-30

Abstract

Temozolomide (4-methyl-5-oxo-2,3,4,6,8-pentazabicyclo[4,3,0]nona-2,7,9-triene-9-carboxamide) is an active component of antitumor immunosuppressive alkylating drugs, and it used largely for the treatment of various types of malignant tumors, including malignant gliomas that are difficult to treat by surgery (glioblastoma multiforme and anaplastic astrocytoma). Wide field of temozolomide application dictates the need for its comprehensive thermodynamic study. In this work temperature dependance of the temozolomide heat capacity was obtained using the adiabatic calorimetry method and the standard thermodynamic functions of crystalline temozolomide were calculated in the temperature range 80–370 K. Standard thermodynamic functions of the temozolomide in the ideal gas state were calculated using the statistical thermodynamics approach in the temperature range 0–1000 K. To obtain the standard internal energy and enthalpies of combustion and formation of crystalline temozolomide at T = 298.15 K the combustion bomb calorimetry was used. Standard enthalpy of formation of the gaseous temozolomide was calculated in the framework of the isodesmic reactions method using quantum chemical computing. To calculate standard sublimation enthalpy of temozolomide the electrostatic potential model was applied. The results obtained can find application in solving problems of optimisation of temozolomide production processes and to validate experimentally obtained values of thermodynamic properties of the temozolomide.

Author Biographies

Yana N. Yurkshtovich, Belarusian State University, 4 Niezaliežnasci Avenue, Minsk 220030, Belarus

assistant at the department of physical chemistry, faculty of chemistry

Andrey V. Blokhin, Belarusian State University, 4 Niezaliežnasci Avenue, Minsk 220030, Belarus

doctor of science (chemistry), full professor; head of the department of physical chemistry, faculty of chemistry

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Published
2022-03-22
Keywords: temozolomide, thermodynamic properties, heat capacity, enthalpy of formation, enthalpy of combustion, sublimation enthalpy
Supporting Agencies This work was supported by state program of scientific research «Chemical processes, reagents and technologies, bioregulators and bioorganic chemistry» for 2021–2025 (assignment No. 2.1.1).
How to Cite
Yurkshtovich, Y. N., & Blokhin, A. V. (2022). Thermodynamic properties of temozolomide in crystalline and gaseous aggregate states. Journal of the Belarusian State University. Chemistry, 1, 18-30. https://doi.org/10.33581/2520-257X-2022-1-18-30
Issue
No 1 (2022): Journal of the Belarusian State University. Chemistry
Section
Original Articles

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