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p. 2108-2112. Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2011-11-18T13:40:23Z No. of bitstreams: 1 20.pdf: 424875 bytes, checksum: 300031a1b92a3ac0622efeb336bd4106 (MD5) Made available in DSpace on 2011-11-18T13:40:23Z (GMT). No. of bitstreams: 1 20.pdf: 424875 bytes, checksum: 300031a1b92a3ac0622efeb336bd4106 (MD5) Previous issue date: 2010 This study represents an integrated approach towards understanding the electronic and structural aspects of 2-benzylamino-1,4-naphthalenedione, a representative 2-amino-napfthoquinone. To this end, theoretical calculations performed at the B3PW91/6-31+G(d) level of density functional theory, electrochemical and X-ray structural investigation were employed. Two intramolecular H-bonds and other two intermolecular H-bonds were observed, including non-classical interactions. Cyclic voltammogram (CV) and differential pulse voltammetry (DPV) show two pairs of peaks, being each one a monoelectronic process. São Paulo

p. 627-634. Submitted by JURANDI DE SOUZA SILVA (jssufba@hotmail.com) on 2011-12-21T15:23:52Z No. of bitstreams: 1 v20n4a06.pdf: 1247918 bytes, checksum: 64ea12a53a1e11439c127e54a5c6ad40 (MD5) Made available in DSpace on 2011-12-21T15:23:52Z (GMT). No. of bitstreams: 1 v20n4a06.pdf: 1247918 bytes, checksum: 64ea12a53a1e11439c127e54a5c6ad40 (MD5) Previous issue date: 2009 Guanil-hidrazonas poli-substituídas foram sintetizadas através da reação de guanilação de tiossemicarbazonas com aminas aromáticas e alifáticas, promovida HgCl2. Este método representa o primeiro emprego de tiossemicarbazonas como componente eletrofílico em reações de síntese de guanidinas mediadas por tiófilo, onde a introdução de cada substituinte dos nitrogênios das guanil-hidrazonas ocorreu de forma regiosseletiva. As atividades antibacteriana e antifúngica foram avaliadas e alguns derivados mostraram atividade em valores pequenos de concentração inibitória mínima e com amplo espectro de atividade. Estudou-se a estrutura cristalina de duas guanil-hidrazonas, determinando-se suas configurações e, as únicas interações relevantes observadas foram intermoleculares do tipo N-H...N e C-H...N. São Paulo

Texto completo: acesso restrito. p. 511-516 Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2014-01-24T15:21:53Z No. of bitstreams: 1 art%3A10.1007%2Fs00706-007-0600-y.pdf: 205436 bytes, checksum: 5a8ed5288f80c5b75e1707c1408da422 (MD5) Made available in DSpace on 2014-01-24T15:21:53Z (GMT). No. of bitstreams: 1 art%3A10.1007%2Fs00706-007-0600-y.pdf: 205436 bytes, checksum: 5a8ed5288f80c5b75e1707c1408da422 (MD5) Previous issue date: 2007 The antimicrobial activity of six N-phenyl- and fourteen N-benzoylthiourea derivatives were evaluated from their Minimal Inhibitory Concentration (MIC) values using the microdilution procedure against ten microorganisms. Most of the compounds exhibited selective activity against fungi and Gram-positive bacteria, which were very effectively inhibited by some of the tested thioureas. Additionally, SAR considerations and four novel X-ray diffraction structures of N-benzoylthioureas are included.

Texto completo: acesso restrito. p.32–39 Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2013-11-04T11:43:29Z No. of bitstreams: 1 Silvio Cunha.pdf: 266922 bytes, checksum: 4445b82708b0cf11f9e50dce2fab1938 (MD5) Made available in DSpace on 2013-11-04T11:43:29Z (GMT). No. of bitstreams: 1 Silvio Cunha.pdf: 266922 bytes, checksum: 4445b82708b0cf11f9e50dce2fab1938 (MD5) Previous issue date: 2005 Reaction of 4-aminoantipyrine with acetylacetone, ethyl acetoacetate, benzoyl isothiocyanate, phenyl isothiocyanate, maleic anhydride and methoxymethylene Meldrum's acid afforded a series of new antipyrine derivatives. The antibacterial activity of the synthesized compounds against Micrococcus luteus ATCC 9341, Staphilococcus aureus ATCC 29737, and Escherichia coli ATCC 8739 was evaluated and the minimal inhibitory concentration determined. Modest activity was found only to the maleamic acid obtained from the reaction of 4-aminoantipyrine and maleic anhydride. 1H NMR investigation of this maleamic acid showed that it is slowly converted to the corresponding toxic maleimide. The structures of three derivatives were determined by X-ray diffraction analysis.

p. 2479-2481 Submitted by Bruna Lessa (lessbruna@gmail.com) on 2012-09-05T16:51:09Z No. of bitstreams: 1 (196).pdf: 278900 bytes, checksum: c8bd49668c8cd0d3b536972a1c19e217 (MD5) Made available in DSpace on 2012-09-05T16:51:09Z (GMT). No. of bitstreams: 1 (196).pdf: 278900 bytes, checksum: c8bd49668c8cd0d3b536972a1c19e217 (MD5) Previous issue date: 2004-12-06 The solid-state structure of the title enaminone, C15H17N1O7, the C adduct obtained from the reaction of 4-aminopent-3-en- 2-one with methoxymethylene Meldrum's acid, has been investigated by X-ray diffraction, and several structural features are different from the previously described structure of the corresponding N adduct. The carbonyl group of the enaminone moiety of the C adduct is not coplanar with the enamine fragment. One bifurcated intramolecular NÐH O hydrogen bond [2.688 (2) and 2.668 (2) A Ê ] and two intermolecular CÐH O hydrogen bonds [3.339 (3) and 3.379 (3) A Ê ] are observed. The structure packs in a linear fashion along the [100] direction.

p. 107-112 Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-01-20T13:44:45Z No. of bitstreams: 1 Silvio Cunha.pdf: 285803 bytes, checksum: 98f13e6c5b394c1025a4a7c3edbe11a5 (MD5) Made available in DSpace on 2014-01-20T13:44:45Z (GMT). No. of bitstreams: 1 Silvio Cunha.pdf: 285803 bytes, checksum: 98f13e6c5b394c1025a4a7c3edbe11a5 (MD5) Previous issue date: 2003 The reaction of acyclic enaminones with methoxymethylene Meldrum's acid afforded N-adduct and/or C-adduct of enaminones in moderate to good yields. The regiochemistry of this reaction depends on the N-amino substituent of the enaminone. The C-adduct is a precursor to 2-pyridones. X-ray analysis of two N-adducts were investigated and the Z-s-Z configuration assigned.

p. 629-634 Submitted by Edileide Reis (leyde-landy@hotmail.com) on 2014-02-03T15:31:23Z No. of bitstreams: 1 Silvio Cunha.pdf: 427996 bytes, checksum: e61aabba309cf51472303da3f67a1dcc (MD5) Made available in DSpace on 2014-02-03T15:31:23Z (GMT). No. of bitstreams: 1 Silvio Cunha.pdf: 427996 bytes, checksum: e61aabba309cf51472303da3f67a1dcc (MD5) Previous issue date: 2002 The reaction of N-(p-tolyl)-maleimide with enaminones afforded succinimide-containing enaminones in moderate to good yields, and these compounds were evaluated against E. coli and S. aureus, but no significant antibacterial activity was observed. The regiochemistry of the compounds was examined mechanistically within frontier molecular orbital considerations. In the solid state three-dimensional structure there is the formation of cooperative inter- and intramolecular NH...O and CH...O hydrogen

No presente trabalho foi feita a síntese, caracterização de sete bischalconas simétricas, das quais duas são inéditas, e a elucidação estrutural por meio da cristalografia de uma delas, além da análise cito toxicológica de todos os compostos contra 3 linhagens diferentes de câncer. Após sintetizados os compostos foram caracterizados por Ressonância Magnética Nuclear (RMN) de 1 H, ponto de fusão, infravermelho (IV), Espectrometria de Massas (EM) e análise elementar de C e H (CHN). Os compostos foram obtidos pela reação de condensação aldólica entre a acetona e os benzaldeídos para substituídos, com rendimento entre 81,19 e 26,92%. Os resultados das análises de RMN de 1 H, EM e CHN confirmaram que foram obtidosos compostos esperados com elevada pureza. O estudo cristalográfico foi escolhido como técnica para elucidação da estrutura cristalina pois vem mostrando ser de fundamental importância para conhecer o arranjo molecular e assim servindo como uma ferramenta importantíssima para a farmacologia e demais áreas afins. Os dados da molécula inédita foram obtidos por difração de Raios X de monocristal, assim permitindo avaliar os parâmetros geométricos, as distâncias e os ângulos interatômicos, interações intermoleculares e o arranjo supramolecular. O cristal selecionado cristalizou-se no sistema monoclínico com quatro operações de simetria e uma desordem de 50% em dois de seus átomos, suas distâncias interatômicas e seus ângulos de ligação foram medidos e comparados com estruturas previamente depositadas no banco de dados Cambridge Crystallographic Data Center (CCDC). Com auxílio da Ressonância Magnética Nuclear no estado sólido (RMN-s) de 13 C e análise teórica de energia detectou-se a presença do confôrmero misto anti-syn. Considerando o grande avanço nos estudos das bischalconas e no seu potencial inibidor tumoral esses compostos foram enviados para o Núcleo de Pesquisas e Desenvolvimento de Medicamentos (NPDM) da Universidade Federal do Ceará (UFC), com o intuito de avaliar sua atividade antitumoral contra células de câncer humano, linhagens SNB-19 (glioblastoma), PC-3 (próstata) e HCT-116 (colon), obtendo valores de inibição de crescimento na faixa de 11% a 100% e em relação a capacidade de inibir (CI 50 ) de 50% da proliferação celular de 0,48 a 13,17 μg.ml -1 , sendo o melhor composto o 5. In the present work the synthesis, characterization of seven symmetric bischalcones, of which two are unpublished, and the structural elucidation by means of the crystallography of one of them, besides the cytotoxic analysis of all the compounds against 3 different lines of cancer. After synthesizing the compounds were characterized by 1 H Nuclear Magnetic Resonance (NMR), melting point, infrared (IR), Mass Spectrometry (MS) and elemental analysis of C and H (CHN). The compounds were obtained by the reaction of aldol condensation between the acetone and the benzaldehydes for substituted, in a yield of between 81.19 and 26.92%. The results of 1 H NMR, MS and CHN analyzes confirmed that the expected compounds were obtained in high purity. The crystallographic study was chosen as a technique to elucidate crystalline structure because it has been shown to be of fundamental importance to know the molecular arrangement and thus serving as an important tool for pharmacology and other related areas. The data of the unpublished molecule were obtained by X-ray diffraction of monocrystal, thus allowing to evaluate the geometric parameters, the distances and the interatomic angles, intermolecular interactions and the supramolecular arrangement. The selected crystal crystallized in the monoclinic system with four symmetry operations and a 50% disorder in two of its atoms, its interatomic distances and its binding angles were measured and compared with structures previously deposited in the Cambridge Crystallographic Data Center (CCDC). With the aid of 13 C solid-state nuclear magnetic resonance (NMR-s) and theoretical energy analysis, the presence of the mixed anti-syn confomer was detected. Considering the great advance in the studies of bischalcone and its potential tumor inhibitor, these compounds were sent to the Nucleus of Research and Development of Medicines (NRDM) of the Federal University of Ceará (UFC), with the purpose of evaluating its antitumor activity against the human cancer cells (SNB-19) (glioblastoma), PC-3 (prostate) and HCT-116 (colon), obtaining values of inhibition of growth in the 11% to 100%, and the ability to inhibit (IC 50 ) 50% of cell proliferation from 0.48 to 13.17 μg.ml -1 , the best compound being the 5. Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES