Conformational study of erythritol and threitol in the gas state by density functional theory calculations

Density functional theory calculations using the B3LYP functional and the 6-311++G(d,p) basis set were carried out on the isolated molecules of erythritol and L-threitol. For the meso isomer, a relatively large number of conformers have to be considered to describe the gas state structure. The lowest energy conformer is characterized by the establishment of a strong intramolecular H-bond between the two terminal hydroxyl groups, giving rise to a seven-membered ring and two additional weaker H-bonds between vicinal OH groups. In the case of L-threitol, two conformers are predominant in the gas state, and both are stabilized by the formation of a cyclic system of four intramolecular hydrogen bonds involving all OH groups. The conformational stability in both diastereomers is discussed in terms of the electronic energy and of the Gibbs energy. The weighted mean enthalpy of both diastereomers in the gas state at 298.15 K was obtained from the thermodynamic data and Boltzmann populations of the low-energy conformers.http://www.sciencedirect.com/science/article/B6TFF-4F31PT7-3/1/ae9dae05894f1bf2f4865221eb1b29b

Do Omega-3 fatty acids prevent atrial fibrillation after open heart surgery? A meta-analysis of randomized controlled trials

OBJECTIVES: N-3 polyunsaturated fatty acids have been proposed as a novel treatment for preventing postoperative atrial fibrillation due to their potential anti-inflammatory and anti-arrhythmic effects. However, randomized studies have yielded conflicting results. The objective of this study is to review randomized trials of N-3 polyunsaturated fatty acid use for postoperative atrial fibrillation. METHODS: Using the CENTRAL, PUBMED, EMBASE, and LILACS databases, a literature search was conducted to identify all of the studies in human subjects that reported the effects of N-3 polyunsaturated fatty acids on the prevention of postoperative atrial fibrillation in cardiac surgery patients. The final search was performed on January 30, 2011. There was no language restriction, and the search strategy only involved terms for N-3 polyunsaturated fatty acids (or fish oil), atrial fibrillation, and cardiac surgery. To be included, the studies had to be randomized (open or blinded), and the enrolled patients had to be >18 years of age. RESULTS: Four randomized studies (three double-blind, one open-label) that enrolled 538 patients were identified. The patients were predominantly male, the mean age was 62.3 years, and most of the patients exhibited a normal left atrial size and ejection fraction. N-3 polyunsaturated fatty acid use was not associated with a reduction in postoperative atrial fibrillation. Similar results were observed when the open-label study was excluded. CONCLUSIONS: There is insufficient evidence to suggest that treatment with N-3 polyunsaturated fatty acids reduces postoperative atrial fibrillation. Therefore, their routine use in patients undergoing cardiac surgery is not recommended

Interactions between Nef and AIP1 proliferate multivesicular bodies and facilitate egress of HIV-1

BACKGROUND: Nef is an accessory protein of primate lentiviruses, HIV-1, HIV-2 and SIV. Besides removing CD4 and MHC class I from the surface and activating cellular signaling cascades, Nef also binds GagPol during late stages of the viral replicative cycle. In this report, we investigated further the ability of Nef to facilitate the replication of HIV-1. RESULTS: To this end, first the release of new viral particles was much lower in the absence of Nef in a T cell line. Since the same results were obtained in the absence of the viral envelope using pseudo-typed viruses, this phenomenon was independent of CD4 and enhanced infectivity. Next, we found that Nef not only possesses a consensus motif for but also binds AIP1 in vitro and in vivo. AIP1 is the critical intermediate in the formation of multivesicular bodies (MVBs), which play an important role in the budding and release of viruses from infected cells. Indeed, Nef proliferated MVBs in cells, but only when its AIP1-binding site was intact. Finally, these functions of Nef were reproduced in primary macrophages, where the wild type but not mutant Nef proteins led to increased release of new viral particles from infected cells. CONCLUSION: We conclude that by binding GagPol and AIP1, Nef not only proliferates MVBs but also contributes to the egress of viral particles from infected cells

Synthesis of natural ether lipids and 1-O-hexadecylglycero-arylboronates via an epoxide-ring opening approach: Potential antifouling additives to marine paint coatings

In this paper a new and efficient procedure for the synthesis of natural 1-O- alkyl glyceryl ethers such as chimyl (1), batyl (2) and selachyl (3) is described. Alkyl glycidyl ethers (4-6) were synthetized using solvents free reactions. A stereospecific ring-opening reaction of epoxides (4-6) with phenylboronic acid in dry dioxane, giving rise to cyclic arylboronates in high yields (90-98%). Seven new 1-O-hexadecylglycero-arylboronates (7-f) and chimyl alcohol (1) were evaluated in laboratory antifouling assays

Enthalpy of Sublimation in the Study of the Solid State of Organic Compounds. Application to Erythritol and Threitol

The enthalpies of sublimation of erythritol and L-threitol have been determined at 298.15 K by calorimetry. The values obtained for the two diastereomers differ from one another by 17 kJ mol -1 . An interpretation of these results is based on the decomposition of this thermodynamic property in a term coming from the intermolecular interactions of the molecules in the crystal (∆ int H°) and another one related with the conformational change of the molecules on going from the crystal lattice to the most stable forms in the gas phase (∆ conf H°). This last term was calculated from the values of the enthalpy of the molecules in the gas state and of the enthalpy of the isolated molecules with the crystal conformation. Both quantities were obtained by density functional theory (DFT) calculations at the B3LYP/6-311G++(d,p) level of theory. The results obtained in this study show that the most important contribution to the differences observed in the enthalpy of sublimation are the differences in the enthalpy of conformational change (13 kJ mol -1 ) rather than different intermolecular forces exhibited in the solid phase. This is explained by the lower enthalpy of threitol in the gas phase relative to erythritol, which is attributed to the higher strength of the intramolecular hydrogen bonds in the former. The comparison of the calculated infrared spectra obtained for the two compounds in the gas phase supports this interpretation

Dual-energy X-ray absorptiometry study of body composition in patients with lipodystrophy

Inst Estadual Diabet & Endocrinol, Metab Unit, Rio de Janeiro, BrazilUniversidade Federal de São Paulo, Dept Endocrinol & Metab, São Paulo, BrazilDENSSO, Rio de Janeiro, BrazilUniversidade Federal de São Paulo, Dept Endocrinol & Metab, São Paulo, BrazilWeb of Scienc

Safflower oil: an integrated assessment of phytochemistry, antiulcerogenic activity, and rodent and environmental toxicity

Gastric ulcers are a significant medical problem and the development of complications lead to significant mortality rates worldwide. In Brazil, Carthamus tinctorius L., Asteraceae, seeds essential oil, the safflower oil, is currently used as a thermogenic compound and as treatment for problems related to the cardiovascular system. In this study, by Raman spectroscopy, it was shown that oleic and linoleic acids are the compounds present in higher concentrations in the safflower oil. We demonstrated that safflower oil (750 mg/kg, p.o.) decrease the ulcerogenic lesions in mice after the administration of hydrochloric acid-ethanol. The gastric ulcers induced by non-steroidal anti-inflammatory drug (NSAID) in mice treated with cholinomimetics were treated with four different doses of safflower oil, of which, the dose of 187.5 mg/kg (p.o.) showed significant antiulcerogenic properties (**p < 0.01). Moreover, the safflower oil at doses of 187.5 mg/kg (i.d.) increased the pH levels, gastric volume (**p < 0.01) and gastric mucus production (***p < 0.001), and decreased the total gastric acid secretion (***p < 0.001). The acute toxicity tests showed that safflower oil (5.000 mg/kg, p.o.) had no effect on mortality or any other physiological parameter. Ecotoxicological tests performed using Daphnia similis showed an EC50 at 223.17 mg/l, and therefore safflower oil can be considered “non-toxic” based on the directive 93/67/EEC on risk assessment for new notified substances by European legislation. These results indicate that the antiulcer activity of Safflower oil may be due to cytoprotective effects, which serve as support for new scientific studies related to this pathology.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Universidade Santa Cecília Programa de Pós-graduação em Sustentabilidade de Ecossistemas Costeiros e Marinhos Laboratório de Pesquisa em Produtos NaturaisUniversidade Estadual de Campinas Departamento de Fisiologia e Biofísica Laboratório de Produtos NaturaisUniversidade Santa Cecília Laboratório de EcotoxicologiaUniversidade Federal de São Paulo (UNIFESP) Instituto do MarUniversidade Camilo Castelo Branco Instituto de Engenharia BiomédicaUNIFESP, Instituto do MarFAPESP: 2009/01788-5SciEL

Effect of the intra-alveolar administration of dexamethasone on swelling, trismus, and pain after impacted lower third molar extraction:a randomized, double-blind clinical trial

To evaluate the efficacy of intra-alveolar administration of dexamethasone 4 mg in the control of edema, trismus, and pain resulting from the extraction of impacted lower third molars and the drug permeability through the oral mucosa by in silico prediction. The randomized, double-blind, split-mouth clinical trial included patients who had both impacted lower third molars in equivalent positions. Hemiarches were divided into control side when dexamethasone was administered orally and experimental side when dexamethasone was administered using the intra-alveolar route. Patients were evaluated considering edema, trismus, and pain. The permeability of dexamethasone through the oral mucosa was assessed by in silico prediction. Student?s t-test was selected for comparative analysis of edema and trismus, and the chi-square test analyzed the distribution of postoperative pain between the sides. There were no significant differences between the routes of administration in measuring symptoms between the pre and postoperative times (p>0.05). In silico prediction suggested that dexamethasone molecular characteristics facilitate intra-alveolar administration. Intra-alveolar administration had similar efficacy to oral administration in controlling symptoms of post-surgical inflammation of impacted lower third molars

Leucemia linfocítica crônica: anormalidades cromossômicas e a sua relação com o estágio clínico CD38 e o ZAP-70

Chronic lymphocytic leukemia is the most prevalent type of leukemia in the West. It is characterized by an extremely variable clinical course. The aim of the study was to detect the most frequent chromosomal abnormalities in patients with CLL using FISH, and assess them regarding age, gender, clinical stage and CD38 and ZAP-70 expressions. We found 51.7% of the patients with chromosome abnormalities. The most frequent one was del 13q14 in 34.5% of cases. It was associated to other alterations in 17.2%. 17p13 deletions were found in 17.2% and trisomy 12 in 13.8% (in isolation in 6.9% and associated to del 13q14, in 6.9% of the cases). An 11q22 deletion was found in one case associated to a 13q14 deletion. To better evaluate the relationship between chromosome aberrations and other prognostic factors in CLL, two cytogenetics groups were considered: favorable (13q deletion in isolation and no alteration) and unfavorable outcomes (trisomy 12, 17p13 deletion, 11q22 deletion and two simultaneous alterations).The unfavorable alterations were more frequently seen among young individuals (<60y). There were more females (70%) than males in this group (p=0.04). In relation to the Binet's staging system, patients with unfavorable cytogenetic alterations, tended to be B and C stages, while in the favorable group prevailed patients in stage A. Additionally, patients with poor prognostic cytogenetics tended to express CD38 and ZAP-70 proteins.A leucemia linfocítica crônica (LLC) é o tipo de leucemia mais prevalente no Ocidente e é caracterizada por curso clínico extremamente variável. O objetivo deste estudo foi detectar as anomalias cromossômicas mais freqüentes em pacientes com LLC, empregando a técnica FISH, e correlacioná-las com idade, sexo, estádio clínico, expressão de CD 38 e ZAP-70. Foram encontradas alterações cromossômicas em 51,7% dos pacientes. A mais freqüente foi a del 13q14, observada em 34,5% dos casos e que esteve associada a outras anomalias em 17,2%. Deleção 17p13 foi encontrada em 17,2% e trissomia 12 em 13,8% (isolada em 6,9% e associada à del 13q14 em 6,9%). Deleção 11q22 foi observada em um caso em concomitância à del 13q14. Para melhor avaliar a relação entre alteração cromossômica e outros fatores prognósticos em LLC, dois grupos citogenéticos foram considerados: favorável (deleção 13q isolada e ausência de alterações) e desfavorável (trissomia 12, deleção 17p13, deleção 11q22 e duas anomalias simultâneas). As alterações desfavoráveis foram mais freqüentemente observadas em indivíduos jovens (<60 anos) e em mulheres (70%)(p=0,04). Em relação ao sistema de estadiamento de Binet, houve tendência dos pacientes com alterações cromossômicas desfavoráveis apresenteram-se nos estágios B e C enquanto no grupo favorável prevaleceram aqueles com estágio A. Em adição, pacientes com achados citogenéticos de prognóstico desfavorável tiveram tendência a expressar proteínas CD 38 e ZAP-70.Universidade Federal de São Paulo (UNIFESP) Escola Paulista de MedicinaUNIFESP, EPMSciEL

DESCRIÇÃO DO SERVIÇO DE CONSULTA DE REVISÃO DA FARMACOTERAPIA, PARA PACIENTES ATENDIDOS EM UMA FARMÁCIA UNIVERSITÁRIA EM GOIÂNIA, GOIÁS, BRASIL.

Introdu&ccedil;&atilde;o e objetivos: Segundo a Organiza&ccedil;&atilde;o Mundial de Sa&uacute;de, 50% dos medicamentos possuem o uso irracional. Para solucionar este problema, foi proposta a realiza&ccedil;&atilde;o da consulta de revis&atilde;o da farmacoterapia, que &eacute; um exame estruturado e cr&iacute;tico de medicamentos de um paciente, com o objetivo de chegar a um acordo com o paciente sobre o tratamento. Este vem otimizando o impacto dos medicamentos, minimizando o n&uacute;mero de problemas relacionados com estes e reduzindo o desperd&iacute;cio1. Metodologia: Este foi um estudo transversal, descritivo, realizado por meio de an&aacute;lise dos dados secund&aacute;rios da Farm&aacute;cia Universit&aacute;ria, aprovado no Comit&ecirc; de &Eacute;tica em Pesquisa. Resultados e discuss&otilde;es: Foram atendidos 21 pacientes, 19 mulheres e 2 homens, dos quais 11 vieram por demanda espont&acirc;nea e 10 ap&oacute;s a avalia&ccedil;&atilde;o pr&eacute;via do farmac&ecirc;utico no ato da dispensa&ccedil;&atilde;o. A m&eacute;dia de medicamentos utilizados foi de 8,2 &plusmn; 4 por pessoa. Foram identificados problemas relacionados aos medicamentos (PRM) em 61,9% dos pacientes, com uma m&eacute;dia de aproximadamente 2,2 PRMs por paciente, resultando em poss&iacute;veis 28 resultados negativos associados a medicamentos (RNM) que foram evitados. Em rela&ccedil;&atilde;o &agrave; frequ&ecirc;ncia, 100% dos pacientes compareceram na primeira consulta, 71,4% na segunda e 28,6% na terceira e &uacute;ltima consulta. Conclus&otilde;es: A partir dos dados, pode-se perceber a import&acirc;ncia da consulta de revis&atilde;o para a sa&uacute;de do indiv&iacute;duo, uma vez que 28 RNM podem ter sido evitados. Contudo, devem ser feitas mais an&aacute;lises relacionadas a esse sistema, envolvendo o porqu&ecirc; da n&atilde;o comparecimento do paciente nas consultas de revis&atilde;o