Estudos estruturais e em química medicinal visando a identificação de novos inibidores da acetilcolinesterase Ipisox, Prisox, Ocisox, 4d, b07, 13b e c90

Abstract

This work presents a crystal chemistry study of seven compounds grouped into three classes: isoxazoles, pyrazoles and pyrazolines here called IPISOX, PRISOX, 4D, OCISOX, C90, B07 e 13B, in order to identify novel acetylcholinesterase inhibitors. The structures of the listed compounds were determined by X-ray diffraction method using monocrystalline samples of the aforementioned substances. The disagreement rates seen between the model and the model defined by the diffraction pattern were: 0.0708; 0.0399; 0.0513; 0.0562; 0.0726; 0.0519; 0.0457 to IPISOX, PRISOX, OCISOX, 4D, B07, 13B e C90, respectively. A appendix refers to several methods involved in the process of recrystallization was attached to work, since it received 13 of the 16 substances to study were improperly to be subjected to the technique of Xray diffraction. To obtain factors responsible for the stability of the lens system were carried Closed Layer Interactions Analysis (ICF). The average values of delocalized electron energies determined in kcal.mol-1 were: 19.00 (IPISOX) ; 23.00 (PRISOX) ; 12.00 (OCISOX and B07) ; 9.00 (4D) ; 6,00 (13B) and 5.00 (C90) . Such relocations are from electronic transitions of the type n * (donor receiver). Other electronic relocation of C-N *O-H and C-H *O-H were also observed for some compounds. However, the first mentioned are relevant to the stability of the electron lens packaging.