Banca de DEFESA: JORGE ROBERTO ASSUNÇÃO CARDOSO

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE: JORGE ROBERTO ASSUNÇÃO CARDOSO
DATA: 29/09/2017
HORA: 08:30
LOCAL: Auditorio da Química - CCN/UFPI
TÍTULO: Análise Computacional do Aumento da Solubilidade da Dapsona atraves da Formação do Complexo de Inclusão Dapsona/β- ciclodextrina
PALAVRAS-CHAVES: dapsone, β -Cyclodextrins, Host / guest inclusion complexes, Theoretical calculations
PÁGINAS: 90
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

Synthesized in 1908, 4, 4 diaminodiphenylsulfone (dapsone) and its antibacterial effects began to be studied in the late 1930s; dapsone (dap) has low polarity, it is poorly soluble and seeking to increase its solubility is a way to enjoy its potential as a drug. The theoretical study of the host-guest complex formed by drug molecule, dapsone and β- cyclodextrin(β-CD) was permformed in order to increase the solubility of the drug in question. We used the Density Functional Theory(DFT), and level of theory B3LYP method together with the base set 6-31g (d, p) for obtaining the interaction energies for each system and subsequent obtaining of the variation of the energy between these systems (∆Ei = -387.904,140 kcal/mol); the analysis of the IR graphs show that the dap and β-CD spectra (calculated) are consistent with the literature data because they present bands in the same regions (3.699cm-1 to N-H/stretch, 1.268cm-1 to S=O/stretch and 1.670cm-1 to N-H/deformation.), furthermore the complexation actually occurred in an effective way, because the spectra referring to the complex does not have the characteristic bands of dap alone, so a subsequent comparison with the experimental data, confirmed the effectiveness of the complexation and the consequent increase of the solubility; the evaluation of the magnetic dipole moment of dap before and after the complexation in β-CD (7.7639 and 12.5796 debye, respectively) was also used as confirmation parameter of the increase of the solubility, besides than, the DFT calculations with solvent effect show that the formation of inclusion is spontaneous and enthalpy driven

MEMBROS DA BANCA:
Presidente - 778.751.253-91 - FRANCISCO DAS CHAGAS ALVES LIMA - UESPI
Interno - 2157495 - ANDERSON NOGUEIRA MENDES
Interno - 1551616 - CHISTIANE MENDES FEITOSA
Externo à Instituição - OLÍMPIO PEREIRA DE SÁ NETO - UESPI