Theoretical Construction of Thermodynamic Relations for a Solvent-controlled Phase Transition to Improve the Bioavailability of Drugs: A Case Study of Indomethacin

de Brito, Kelvyn P. S.; Braga, Letícia S.; Ramalho, Teodorico C.; Cardoso, Tatiana R.; da Cunha, Elaine F. F.

doi:10.21608/ejchem.2021.104860.4841

	Theoretical Construction of Thermodynamic Relations for a Solvent-controlled Phase Transition to Improve the Bioavailability of Drugs: A Case Study of Indomethacin
Egyptian Journal of Chemistry
Article 46, Volume 65, Issue 7, July 2022, Page 465-472 PDF (395.77 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.104860.4841
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Authors
Kelvyn P. S. de Brito^* ¹; Letícia S. Braga²; Teodorico C. Ramalho²; Tatiana R. Cardoso³; Elaine F. F. da Cunha²
¹Department of Exact Sciences, Federal University of Lavras, PO Box 3037, 37200-000, Lavras-MG, Brazil
²Department of Chemistry, Federal University of Lavras, PO Box 3037, 37200-000, Lavras- MG, Brazil
³Department of Physics, Federal University of Lavras, PO Box 3037, 37200-000, Lavras-MG, Brazil
Abstract
The thermodynamic aspects of the polymorphic phase transition from α-indomethacin to γ-indomethacin are the fundamental key to find the most bioavailable phase of indomethacin. In the present work, varying the solvent permittivity changes the polymorphic transitions. Hence, the thermodynamic properties such as enthalpy, Gibbs free energy, and entropy of both indomethacin polymorphs are determined in terms of the solvent permittivity at T0=298.15 K and P0=1 atm., which are crucially related to the stability, spontaneity, and reversibility of the polymorphic transformation.
Keywords
Bioavailability; Indomethacin; DFT methods; Polymorphic phase transition; Thermodynamic functions


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