Difração de raios X por policristais: uma ferramenta para caracterização e determinação estrutural do protótipo a fármaco LASSBio-1755

• Ano de defesa: 2014
• Autor(a) principal: Bastos, Isadora Tairinne de Sena
• Orientador(a): Barroso, Regina Cely Rodrigues
• Banca de defesa: Perlingeiro, Pedro Jorge Von Ranke , Costa, Fanny Nascimento , Braz, Delson
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade do Estado do Rio de Janeiro
• Programa de Pós-Graduação: Programa de Pós-Graduação em Física
• Departamento: Centro de Tecnologia e Ciências::Instituto de Física Armando Dias Tavares
• País: BR
• Palavras-chave em Português: N-acilidrazônas; Determinação estrutural; Difração de raios X por policristais
• Palavras-chave em Inglês: N-acylhydrazones; Structure determination; Powder diffraction
• Área do conhecimento CNPq: CNPQ::CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA
• Link de acesso: http://www.bdtd.uerj.br/handle/1/12938

New drug prototypes are constantly being synthesized and many others crystal structures are still unknown. As important as the design and synthesis of new drugs is their structural characterization, since the structure conformation) can be directly related to the therapeutic action. The use of X-ray diffraction has been very important in the structural determination of new synthesized compounds. In this work we determined the crystal structure of LASSBio-1755 with X-ray powder diffraction data. This compound was synthesized in the Laboratory of Evaluation and Synthesis of Bioactive Substances (LASSBio®) of the Federal University do Rio de Janeiro. The compound LASSBio-1755 belongs to a new class of cycloalkyl-N-acylhydrazonic compounds planned for the development of derivatives with antinociceptive and anti-inflammatory activities. This compound crystallized in a triclinic system (P ), with unit cell parameters a = 4,86647(9) Å, b = 9,3108(2) Å, c = 11,3402(2) Å, α = 106,649(1)°, β = 101,958(1)°, γ = 82,629(2)° and V = 480,30(2) Å3. The crystal structure of LASSBio-1755 consists of two formula units per unit cell (Z = 2), thus accommodating one molecule in the asymmetric unit (Z' = 1). The Rietveld method was used to refine the crystal structure and the goodness-of-fit indicator as well as Rfactors were χ2 = 1.131, RBragg = 0,856%, Rwp = 4,174% and Rexp= 3,692%. Differential scanning calorimetry, thermogravimetric analysis and Fourier transform infrared spectroscopy techniques were also used to analyze the compound LASSBio-1755 and their results corroborate those obtained through the technique of X-ray diffraction by polycrystals.