DFT study of structure and electronic properties of dapsone and its interactions with oxalic acid in the formation of the amorphous material
Details
- Presentation type: Apresentação de Pôster / Poster Communications
- Track: Density Functional Theory
- Keywords: DFT; dapsone; Leprosy; oxalic acid;
- 1 Universidade Federal do Maranhão
- 2 Centro de Ciências Sociais, Saúde e Tecnologia / Universidade Federal do Maranhão
DFT study of structure and electronic properties of dapsone and its interactions with oxalic acid in the formation of the amorphous material
Izzadora Quintanilha Soares
Universidade Federal do Maranhão
Abstract
Dapsone is an oral antibiotic used to treat diseases such as tuberculosis and leprosy.
Since theoretical methods are valuable for the study of chemical systems, ions formed from the drug dapsone and the coformer oxalic acid, as well as their interactions, were studied by means of DFT calculations.
The study allows the determination of properties of these systems, contributing to a better understanding of the formation and stability of the formed solid dispersion.
Spectroscopic and thermodynamical data, partial atomic charges, electrostatic potential maps, dipole moment, spacial distribution and energies of molecular orbitals were obtained from the optimized geometries calculated.
Based on the thermodynamical parameters determinted, it was observed that the variation of Gibbs energy associated with the interaction studied is negative, confirming it is spontaneous, contributing to the formation of the material.
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Izzadora Quintanilha Soares
Oi, Caroline. Obrigada. Boa pergunta! Bom, a variação da energia livre de Gibbs foi calculada por meio da equação ΔG = Ginteração - (Gcomposto1 + Gcomposto2), onde Ginteração corresponde à interação intermolecular fármaco-coformador, Gcomposto1 corresponde à energia livre do fármaco e Gcomposto2 corresponde à energia livre do coformador. Continuo à disposição. Abraços!