Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti: a theoretical study.

A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages with two transition metal atoms M (M = Sc and Ti). An important charge transfer from metal atoms M to the boron cage takes place, stabilizing the endohedral compounds, as predicted with the genetic algorithm implemented. High-level coupled-cluster theory CCSD(T) calculations were carried out to confirm that the structures found are the lowest-energy isomers. For a deeper understanding of the doping effects and related charge transfer, the best structural motif of the B22 isomers was also determined when the bare cages are in anionic states, such as B222- and B224-. It was found that B22 has an appropriate size, geometric shape and electronic state to host the chosen metal atoms and, consequently, to form stable endohedrally doped compounds Ti@B22 (C2v, 4-Ti) and Sc@B22 (C2v, 5-Sc). The chemical bonding was analyzed in order to understand the molecular orbitals that these novel systems form. The cage aromaticity was evaluated by means of the nuclear independent chemical shift (NICS(0)iso) indices, the isochemical shielding surface (ICSSzz), the anisotropy of the current induced density (ACID) maps, and the magnetic ring current Gauge-Including Magnetically Induced Current (GIMIC) method, indicating that aromaticity plays a crucial role in the stabilization of endohedrally doped boron clusters. Finally, the thermodynamic stability of the latter, using parameters derived from density functional theory (DFT), was evaluated. Ab initio molecular dynamics (AIMD) simulations were performed to elucidate the stability, at high temperature, of the most stable endohedrally doped boron clusters 4-Ti and 5-Sc.

Microbial study of household hygiene conditions and associated Listeria monocytogenes infection risks for Peruvian women.

OBJECTIVES: To develop an exposure and risk assessment model to estimate listeriosis infection risks for Peruvian women. METHODS: A simulation model was developed utilising Listeria monocytogenes concentrations on kitchen and latrine surfaces in Peruvian homes, hand trace data from Peruvian women and behavioural data from literature. Scenarios involving varying proportions of uncontaminated, or 'clean', surfaces and non-porous surfaces were simulated. Infection risks were estimated for 4, 6 and 8 h of behaviours and interactions with surfaces. RESULTS: Although infection risks were estimated across scenarios for various time points (e.g. 4, 6, 8 h), overall mean estimated infection risks for all scenarios were ≥ 0.31. Infection risks increased as the proportions of clean surfaces decreased. Hand-to-general surface contacts accounted for the most cumulative change in L. monocytogenes concentration on hands. CONCLUSIONS: In addition to gaining insights on how human behaviours affect exposure and infection risk, this model addressed uncertainties regarding the influence of household surface contamination levels. Understanding the influence of surface contamination in preventing pathogen transmission in households could help to develop intervention strategies to reduce L. monocytogenes infection and associated health risks.

OBJECTIFS: Développer un modèle d'exposition et d'évaluation des risques pour estimer les risques d'infection par la listériose chez les femmes péruviennes. MÉTHODES: Un modèle de simulation a été développé en utilisant des concentrations de Listeria monocytogenes sur la surface des cuisines et des latrines dans des foyers péruviens, des données de traces de mains de femmes péruviennes et des données comportementales de la littérature. Des scénarios impliquant différentes proportions de surfaces non contaminées ou «propres¼ et de surfaces non poreuses ont été simulés. Les risques d'infection ont été estimés pour 4, 6 et 8 heures de comportements et d'interactions avec les surfaces. RÉSULTATS: Bien que les risques d'infection aient été estimés pour tous les scénarios à différents moments (par ex. à 4, 6 ou 8 heures), les risques d'infection globaux moyens estimés pour tous les scénarios étaient ≥ 0,31. Les risques d'infection augmentaient à mesure que les proportions de surfaces propres diminuaient. Les contacts entre la main et les surfaces générales contribuent pour le plus de changement cumulatif de la concentration de L. monocytogenes sur les mains. CONCLUSIONS: En plus de comprendre comment les comportements humains affectent l'exposition et le risque d'infection, ce modèle a traité des incertitudes quant à l'influence des niveaux de contamination des surfaces ménagers. Comprendre l'influence de la contamination de surface dans la prévention de la transmission d'agents pathogènes dans les ménages pourrait aider à développer des stratégies d'intervention pour réduire l'infection à L. monocytogenes et les risques associés pour la santé.

Stability of AumAgn (m + n = 1-6) clusters supported on a F-center MgO(100) surface.

A theoretical study has been performed for deposited AumAgn (m + n = 1-6) clusters. The combined use of the Mexican Enhanced Genetic Algorithm (MEGA) and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and therefore, find the global minimum configuration for each composition. We have performed calculations of clusters deposited on defects (oxygen vacancies) known as F centers on MgO (100) surfaces. Our results show interesting differences in the geometries of the clusters upon deposition and as a consequence in their electronic properties. The combination of two metals with different electronegativities creates an inhomogeneous charge distribution on their exposed surface producing good conditions for a catalytic process to take place.

Social interactions predict genetic diversification: an experimental manipulation in shorebirds.

Mating strategy and social behavior influence gene flow and hence affect levels of genetic differentiation and potentially speciation. Previous genetic analyses of closely related plovers Charadrius spp. found strikingly different population genetic structure in Madagascar: Kittlitz's plovers are spatially homogenous whereas white-fronted plovers have well segregated and geographically distinct populations. Here, we test the hypotheses that Kittlitz's plovers are spatially interconnected and have extensive social interactions that facilitate gene flow, whereas white-fronted plovers are spatially discrete and have limited social interactions. By experimentally removing mates from breeding pairs and observing the movements of mate-searching plovers in both species, we compare the spatial behavior of Kittlitz's and white-fronted plovers within a breeding season. The behavior of experimental birds was largely consistent with expectations: Kittlitz's plovers travelled further, sought new mates in larger areas, and interacted with more individuals than white-fronted plovers, however there was no difference in breeding dispersal. These results suggest that mating strategies, through spatial behavior and social interactions, are predictors of gene flow and thus genetic differentiation and speciation. Our study highlights the importance of using social behavior to understand gene flow. However, further work is needed to investigate the relative importance of social structure, as well as intra- and inter-season dispersal, in influencing the genetic structures of populations.

Isolation, genotyping and antimicrobial resistance of Shiga toxin-producing Escherichia coli.

Shiga toxin-producing Escherichia coli (STEC) is an enteric pathogen linked to outbreaks of human gastroenteritis with diverse clinical spectra. In this review, we have examined the currently methodologies and molecular characterization techniques for assessing the phenotypic, genotypic and functional characteristics of STEC O157 and non-O157. In particular, traditional culture and isolation methods, including selective enrichment and differential plating, have enabled the effective recovery of STEC. Following recovery, immunological serotyping of somatic surface antigens (O-antigens) and flagellum (H-antigens) are employed for the classification of the STEC isolates. Molecular genotyping methods, including multiple-locus variable-number tandem repeat analysis, arrays, and whole genome sequencing, can discriminate the isolate virulence profile beyond the serotype level. Virulence profiling is focused on the identification of chromosomal and plasmid genes coding for adhesins, cytotoxins, effectors, and hemolysins to better assess the pathogenic potential of the recovered STEC isolates. Important animal reservoirs are cattle and other small domestic ruminants. STEC can also be recovered from other carriers, such as mammals, birds, fish, amphibians, shellfish and insects. Finally, antimicrobial resistance in STEC is a matter of growing concern, supporting the need to monitor the use of these agents by private, public and agricultural sectors. Certain antimicrobials can induce Shiga toxin production and thus promote the onset of severe disease symptoms in humans. Together, this information will provide a better understanding of risks associated with STEC and will aid in the development of efficient and targeted intervention strategies.

A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO.

A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n ≤ 6) clusters. The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and, therefore, find efficiently and automatically the global minimum configuration for each composition. Our results show interesting effects on the geometries of the clusters on deposition. This occurs because the rhodium atoms (electronically) prefer to be in contact with the MgO surface, sometimes promoting planar clusters to become three-dimensional when deposited, and three-dimensional clusters in the gas phase to become two-dimensional. Together with the change in geometries, the magnetic moment is reduced from the gas phase, as the electrons rearrange themselves when the cluster interacts with the substrate.

Antimicrobial resistance profiles of Shiga toxin-producing Escherichia coli O157 and Non-O157 recovered from domestic farm animals in rural communities in Northwestern Mexico.

BACKGROUND: Antimicrobial resistance in Shiga toxin-producing Escherichia coli (STEC) O157 and non-O157 is a matter of increasing concern. The aim of the present study was to investigate the antimicrobial resistance profiles of STEC O157 and non-O157 recovered from feces of domestic farm animals in the agricultural Culiacan Valley in Northwestern Mexico. FINDINGS: All of the examined STEC strains showed susceptibility to five antimicrobials, ceftazidime, ceftriaxone, ciprofloxacin, nalidixic acid, and trimethoprim-sulfamethoxazole. However, resistance to the four antimicrobials, ampicillin, cephalothin, chloramphenicol, and kanamycin was commonly observed. Interestingly, non-susceptibility to cephalothin was predominant among the examined STEC strains, corresponding to 85 % (22/26) of the O157:H7 from cattle, sheep and chicken and 73 % (24/33) of the non-O157 strains from cattle and sheep. Statistical analyses revealed that resistance to ampicillin was significantly correlated to 38 % (10/26) of STEC O157:H7 strains from multiple animal sources. Another significant correlation was found between serotype, source, and antimicrobial resistance; all of the O20:H4 strains, recovered from sheep, were highly resistant to tetracycline. Multidrug resistance profiles were identified in 42 % (22/53) of the non-susceptible STEC strains with clinically-relevant serotypes O8:H9, O75:H8, O146:H21, and O157:H7. CONCLUSIONS: STEC O157 and non-O157 strains, recovered from domestic farm animals in the Culiacan Valley, exhibited resistance to classes of antimicrobials commonly used in Mexico, such as aminoglycosides, tetracyclines, cephalosporins and penicillin but were susceptible to fluoroquinolones, quinolones, and sulfonamides. These findings provide fundamental information that would aid in the surveillance of antimicrobial resistance in an important agricultural region in Northwestern Mexico.

Ab initio and anion photoelectron study of AunRhm (n = 1-7, m = 1-2) clusters.

Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic binary AunRhm (n = 1-7 and m = 1-2) clusters in vacuo. Negative ion photoelectron spectra are presented with electron binding energies measured up to 3.493 eV. We discuss our computational results in the context of the PES experiment, in which the calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Theoretically, we investigate the low-lying energy structures and the spin isomers of each neutral, anionic and cationic species. The PES spectra, binding energies, fragmentation energy, electron affinities, vertical and adiabatic detached energies, HOMO-LUMO (H-L) gaps and vibrational spectra are presented and discussed. Our results show that the characteristic planarity for gold clusters is preserved for many of the bimetallic clusters. This study is therefore compared with the case of pure gold for which ample experimental and theoretical data are available. Both experimental and theoretical results obtained here are compared and discussed with previous theoretical studies on the same systems.

Prevalence and characterization of Listeria monocytogenes, Salmonella and Shiga toxin-producing Escherichia coli isolated from small Mexican retail markets of queso fresco.

Queso fresco (QF) is a handmade cheese consumed and produced in Latin America. In Mexico, QF production is associated with a microbiological risk. The aim of the study was to determine the incidence and characterization of Listeria monocytogenes, Salmonella spp., and Shiga toxin-producing Escherichia coli (STEC) in QF from retail markets of the north-western State of Sinaloa, Mexico, and to assess the effect of physicochemical parameters on Listeria presence. A total of 75 QF samples were obtained. L. monocytogenes, E. coli, and coliforms were detected in 9.3, 94, and 100%, respectively. Salmonella was not detected. STEC isolates showed virulence genes. Microbial loads were above the maximum values recommended by the Official Mexican Standards. Physicochemical parameters such as water activity (aw), moisture content, pH, and salinity played a role in Listeria prevalence in QF. Rigorous control in QF made in Culiacan, Mexico is needed to reduce the risk of foodborne pathogens.

Effectiveness of poliovirus concentration and recovery from treated wastewater by two electropositive filter methods.

Enteric viruses are often present in low numbers in various water matrices. Virus sampling therefore involves multiple concentration steps to condense large samples down to small volumes for detection by cell culture or molecular assays. The NanoCeram® Virus Sampler has been demonstrated to be effective for the recovery of viruses from tap water, surface waters, and seawater. The goal of this study was to evaluate a new method using NanoCeram® filters for the recovery of poliovirus 1 (PV-1) from treated wastewater. Activated sludge effluent samples were spiked with PV-1 and concentrated in side-by-side tests by two methods: (1) NanoCeram® filtration, elution with sodium polyphosphate buffer, secondary concentration via centrifugal ultrafiltration; and (2) 1MDS filtration, elution with beef extract, secondary concentration via organic flocculation. The virus retention and elution efficiencies did not differ significantly between the two methods. In contrast, the secondary concentrate volume was smaller for the NanoCeram® method (8.4 vs. 30 mL) and the secondary concentration efficiencies were different between the two methods with 98 % for centrifugal ultrafiltration (NanoCeram® and 45 % for organic flocculation (1MDS). The overall method efficiencies were significantly different (P ≤ 0.05) with the NanoCeram® method yielding a 57 % and the 1MDS a 23 % virus recovery. In addition, there appeared to be less interference with viral detection via polymerase chain reaction with the NanoCeram® concentrates. This NanoCeram® method therefore is able to efficiently recover PV-1 from large volumes of wastewater and may serve as an inexpensive alternative to the standard 1MDS filter method for such applications.

Sanitizing alternatives for Escherichia coli and Salmonella typhimurium on bell peppers at household kitchens.

Fresh fruits and vegetables are known to play an important role as carriers of disease-causing organisms in household kitchens. The aims of this study were to assess and compare the effectiveness of sodium hypochlorite, organic acid-based and silver-based products to reduce Escherichia coli and Salmonella typhimurium inoculated on individual bell pepper pieces. Inoculated bell pepper pieces (n = 5) were submerged in sodium hypochlorite, organic acid-based and silver-based product solutions, at the concentration specified in the product label for sanitization of fruits and vegetables. Sodium hypochlorite reduced E. coli and Salmonella typhimurium by 3.13 Log10/25 cm(2) and 2.73 Log10/25 cm(2), respectively. Organic-based and silver-based products reduced E. coli and S. typhimurium by 2.23 Log10/25 cm(2), 1.74 Log10/25 cm(2) and 2.10 Log10/25 cm(2), 1.92 Log10/25 cm(2), respectively. The results showed that greater attention is needed in selecting sanitizing products to kill or remove human pathogens from fresh produce to minimize risk of foodborne infections.

Joint photoelectron and theoretical study of (Rh(m)Co(n))⁻ (m=1-5, n=1-2) cluster anions and their neutral counterparts.

Anion photoelectron spectroscopic experiments and calculations based on density functional theory have been used to investigate and uniquely identify the structural, electronic, and magnetic properties of both neutral and anionic (Rh(m)Co(n)) and (Rh(m)Co(n))(-) (m=1-5, n=1-2) clusters, respectively. Negative ion photoelectron spectra are presented for electron binding energies up to 3.493 eV. The calculated electron affinities and vertical detachment energies are in good agreement with the measured values. Computational results for geometric structures and magnetic moments of both cluster anions and their neutrals are presented.

New method using a positively charged microporous filter and ultrafiltration for concentration of viruses from tap water.

The methods used to concentrate enteric viruses from water have remained largely unchanged for nearly 30 years, with the most common technique being the use of 1MDS Virozorb filters followed by organic flocculation for secondary concentration. Recently, a few studies have investigated alternatives; however, many of these methods are impractical for use in the field or share some of the limitations of this traditional method. In the present study, the NanoCeram virus sampler, an electropositive pleated microporous filter composed of microglass filaments coated with nanoalumina fibers, was evaluated. Test viruses were first concentrated by passage of 20 liters of seeded water through the filter (average filter retention efficiency was ≥ 99.8%), and then the viruses were recovered using various salt-based or proteinaceous eluting solutions. A 1.0% sodium polyphosphate solution with 0.05 M glycine was determined to be the most effective. The recovered viruses were then further concentrated using Centricon Plus-70 centrifugal ultrafilters to a final volume of 3.3 (±0.3 [standard deviation]) ml; this volume compares quite favorably to that of previously described methods, such as organic flocculation (~15 to 40 ml). The overall virus recovery efficiencies were 66% for poliovirus 1, 83% for echovirus 1, 77% for coxsackievirus B5, 14% for adenovirus 2, and 56% for MS2 coliphage. In addition, this method appears to be compatible with both cell culture and PCR assays. This new approach for the recovery of viruses from water is therefore a viable alternative to currently used methods when small volumes of final concentrate are an advantage.

Relationships between the occurrence of Giardia and Cryptosporidium and physicochemical properties of marine waters of the Pacific Coast of Mexico.

Untreated sewage has adversely affected the quality of marine recreational waters worldwide. Exposure to marine recreational water with poor microbial quality may pose a threat to bathers. The objectives of this study were to assess the effect of physicochemical parameters on Cryptosporidium and Giardia presence in marine recreational water of Sinaloa, Mexico, by Logistic Regression Analyses. Thirty-two 10-litre water samples were collected from two tourist beaches, Altata and Mazatlan, between November 2006 and May 2007. Water samples were processed by the EPA 1623 method and pH, temperature, salinity and turbidity were also determined. Cryptosporidium and Giardia were present in 71 and 57% of the samples collected from Altata, respectively. In Mazatlan, Cryptosporidium and Giardia were found in 83 and 72% of the samples, respectively. The overall concentration of Cryptosporidium ranged from 150 to 2,050 oocysts/10 L with an average of 581 oocysts/10 L and Giardia ranged from 10 to 300 cysts/10 L with an average of 73 cysts/10 L. The occurrence of both parasites increased in water with decreasing temperatures and increasing turbidity of the water.

Risk assessment of cryptosporidium and giardia in water irrigating fresh produce in Mexico.

A rise in foodborne outbreaks in the United States associated with fresh produce has resulted in increased concerns with the importation of fruits and vegetables. Mexico is a major exporter of produce to the United States, particularly tomatoes and bell peppers. A quantitative microbial risk assessment (QMRA) was conducted to evaluate the public health impact of protozoan-laden water irrigating produce in Culiacan, Sinaloa, Mexico. Specifically, a QMRA was conducted to address the human health impact associated with consumption of tomatoes, bell peppers, cucumbers, and lettuce irrigated with water contaminated with Cryptosporidium and Giardia. Yearly infection risks were estimated and assumed a 120-day exposure in a given year. Annual risks range from 9 x 10(-6) for Cryptosporidium at the lowest concentration associated with bell peppers to almost 2 x 10(-1) for exposure to Giardia on lettuce at the highest detected concentration. With the relatively high number of illnesses resulting from produce-related outbreaks, addressing pre- and postharvest points of contamination for fruits and vegetables consumed raw should be a food industry priority. This research shows how QMRA can be used to interpret microbial contamination data for public health significance and subsequently provide the foundation for guideline development.

Patients' perspective in Chilean primary care: a questionnaire validation study.

OBJECTIVE: The aim of this study was to adapt and validate an instrument for assessing quality of care from the patients' perspective in the context of Chilean primary care. METHODS: The 'Health Centre Assessment Questionnaire' is made up of six multiple-item scales and two single-item scales addressing eight key areas of primary care activity. A further two single-item scales ask about the overall satisfaction and the way in which the centre deals with patients' health issues. The adaptation process was developed according to methods described in the specialized literature. The instrument was initially pre-tested in a sample of 100 primary care patients. The validation was carried out in 10 urban public primary healthcare centres where 2896 patients were invited to complete the questionnaire. The validity and reliability of the instrument was assessed using standard psychometric techniques. RESULTS: Ninety nine per cent (2870) of those approached completed the questionnaire. It was acceptable to most of the patients as reflected by the high response rate, and a full range of possible scores in most of the scales. Reliability was good as reflected by high internal consistency and homogeneity. Validity was supported by the confirmation of scaling assumptions, the moderate correlations between multiple-item scales, and by the confirmation of our 'a priori' hypothesis. CONCLUSIONS: The questionnaire could be a useful instrument for assessing a number of important dimensions in Chilean primary care. It is acceptable, reliable and valid. Further work is required to evaluate its validity against external criteria and its test-retest reliability.

[In vitro effect of caffeine on internal mammary artery rings used in cardiac revascularization surgery]. / Acción in vitro de la cafeína en anillos de arteria mamaria interna utilizada en cirugía de revascularización cardiaca.

INTRODUCTION: The vasodilator effect of caffeine in animal models arteries has been demonstrated previously. However, studies with the same methodology using human arteries in vitro have not been performed. OBJECTIVES: The in vitro vasoactive effects of caffeine was evaluated on human internal mammary arteries. MATERIALS AND METHODS: Internal mammary artery rings were used (n = 20). Endothelial function was evaluated with acetylcholine at a concentration of 3.16 x 10 -6 M, nitroglycerine at cumulative concentrations of 10 -11 M to 10 -4 M and caffeine with cumulative concentrations of 10 -8 M to 10 -4 M. RESULTS: Nitroglycerin produced a maximum relaxation percentage of 87.4 +/- 12.3%, caffeine a percentage of 86.9 +/- 21.0% in arteries with functional endothelium, and of 71.6 +/- 28.6% in arteries with endothelial dysfunction. No differences were detected among the three groups ( p=0.289). Similarly, no differences were found between EC 50 in arteries with functional endothelium (1.66 x 10 -5 +/-1.57 x 10 -5 M) and dysfunctional arteries (7.8 x 10 -5 +/-14.6 x 10 -5 M). Nitroglycerine proved more potent than caffeine (EC 50 = 4.3 x 10 -9 +/-4.4 x 10 -9 M) ( p=0.013). CONCLUSIONS: Although nitroglycerin was a more potent vasodilator, caffeine had a strong arterial vasodilator effect regardless of endothelial function in human arteries.

Acción in vitro de la cafeína en anillos de arteria mamaria interna utilizada en cirugía de revascularización cardiaca / In vitro effect of caffeine on internal mammary artery rings used in cardiac revascularization surgery

Introducción. El efecto vasodilatador de la cafeína en las arterias de modelos animales ya ha sido demostrado. Se desconocen estudios con la misma metodología in vitro utilizando arterias humanas. Objetivos. Evaluar los efectos vasoactivos in vitro de la cafeína en la arteria mamaria interna de humanos. Materiales y métodos. Se utilizaron 80 anillos de arteria mamaria interna (n=20 pacientes). La funcionalidad del endotelio se evaluó con acetilcolina a una concentración de 3,16x10 -6 M, de nitroglicerina con dosis acumulativas de 10 –11 M a 10 –4 M y de cafeína con concentraciones acumulativas de 10 –8 M a 10 –4 M. Resultados. La nitroglicerina indujo un porcentaje máximo de relajación de 87,4±12,3 por ciento, la cafeína, de 86,9±21,0 por ciento en arterias con endotelio funcional y de 71,6±28,6 por ciento en arterias con disfunción endotelial. No se encontraron diferencias entre los tres grupos ( p=0,289). Tampoco se encontraron diferencias en la EC 50 en arterias con endotelio funcional (1,66x10 -5 ±1,57x10 -5 M) y arterias disfuncionales (7,75x10 -5 ±14,64x10 -5 M). La nitroglicerina resultó más potente que la cafeína (EC 50 = 4,30x10 -9 ±4,35x10 -9 M) ( p=0,013). Conclusiones. Aunque la nitroglicerina fue un vasodilatador más potente, la cafeína tuvo un fuerte efecto vasodilatador arterial in vitro independientemente de la funcionalidad del endotelio en arterias humanas.

Efecto vasodilatador in vitro de la cafeína en aorta de conejos ateroscleróticos / In-vitro vasodilator effect of caffeine in atherosclerotic aorta rabbits

Introducción. Se desconocen los efectos directos de la cafeína en arterias con disfunción endotelial y aterosclerosis. Objetivo. Evaluar los efectos vasoactivos in vitro de la cafeína en anillos de aorta de conejos ateroscleróticos. Metodología. La aterosclerosis fue inducida en conejos (n = 10) alimentados con dieta aterogénica (1% colesterol, durante 16 semanas) (grupo 1). El grupo control (n = 10) recibió una dieta estándar libre de colesterol (grupo 2). Al final de las 16 semanas, se sacrificó a los animales y se determinó el colesterol sérico. Los estudios de reactividad vascular y análisis morfométrico se llevaron a cabo en anillos de aorta torácica. Se estudió la reactividad vascular en respuesta a la acetilcolina, la nitroglicerina y la cafeína a 3 dosis correspondientes al contenido de esta sustancia de 1, 2 y 3 triples cafés expresso. Resultados. La relajación máxima a la acetilcolina en arterias de conejos sanos (22,5 ± 16,8%) fue mayor que en arterias de conejos ateroscleróticos (3,6 ± 3,7%; p = 0,006). Aunque el efecto vasodilatador de la cafeína fue dependiente de la concentración (p < 0,001), no se encontraron diferencias entre las arterias provenientes de conejos sanos (75,73 ± 11,20%) y las de conejos ateroscleróticos (68,19 ± 15,07%; p = 0,238). La nitroglicerina produjo una relajación menor que la cafeína, tanto en arterias de conejos sanos (32,78 ± 12,30%), como en las de conejos enfermos (73,48 ± 18,93%; p < 0,001). El EC50 (concentración del agente vasodilatador que causa un 50% de relajación) fue similar para los 2 vasodilatadores (p = 0,178). Las lesiones aórticas en el grupo 1 consistieron en placas tempranas. El recubrimiento endotelial (CD31) fue del 92,2 ± 5,6% y el 92 ± 4,8%, respectivamente (p = 0,927). Conclusiones. La cafeína ejerce un potente efecto vasodilatador arterial in vitro, independiente de la presencia o la ausencia de aterosclerosis (AU)

Introduction. The effects of caffeine on arteries with endothelial dysfunction and atherosclerosis are unknown. Objective. To evaluate the in-vitro vasoactive effects of caffeine on aortic rings from atherosclerotic rabbits. Methodology. Atherosclerosis was induced in rabbits (n = 10) fed an atherogenic diet (1% cholesterol) (group 1). The control group (n = 10) received a cholesterol-free diet (group 2). At 16 weeks we evaluated serum cholesterol, and all the animals were sacrificed. Thoracic aorta rings were obtained for vasoreactivity studies and morphometric analyses. Agonists were nitroglycerine, acetylcholine, and caffeine at 3 doses corresponding to one, 2 and 3 triple espressos. Results. Arterial relaxation with acetylcholine in arteries from healthy rabbits (22.5 ± 16.8%) was greater than in arteries from atherosclerotic rabbits (3.6 ± 3.7%; p = 0.006). Although the vasodilator effect of caffeine was dependent on the concentration (p < 0.001), no differences were found between arteries from healthy rabbits (75.73 ± 11.20%) and those from diseased rabbits (68.19 ± 15.07%; p = 0.238). Nitroglycerine generated less relaxation than caffeine, both in arteries from healthy rabbits (32.78 ± 12.30%) and from diseased rabbits (73.48 ± 18.93%; p < 0.001). The EC50 (half maximal effective concentration) was similar for both vasodilators (p = 0.178). The aortic lesions in group 1 consisted of early plaques. The endothelial covering (CD31) was 92.2 ± 5.6% and 92 ± 4.8% respectively (p = 0.927). Conclusions. Caffeine exerts a potent arterial vasodilator effect in-vitro regardless of the presence or absence of aterosclerosis (AU)

H2O nucleation around Au+.

First principles electronic structure calculations have been carried out to investigate the ground state geometry, electronic structure, and the binding energy of [Au(H2O)n]+ clusters containing up to 10 H2O molecules. It is shown that the first coordination shell of Au+ contains two H2O molecules forming a H2O-Au+-H2O structure with C2 symmetry. Subsequent H2O molecules bind to the previous H2O molecules forming stable and fairly rigid rings, each composed of 4 H2O molecules, and leading to a dumbbell structure at [Au(H2O)8]+. The 9th and the 10th H2O molecules occupy locations above the Au+ cation mainly bonded to one H2O from each ring, leading to structures where the side rings are partially distorted and forming structures that resemble droplet formation around the Au+ cation. The investigations highlight quantum effects in nucleation at small sizes and provide a microscopic understanding of the observed incremental binding energy deduced from collision induced dissociation that indicates that [Au(H2O)n]+ clusters with 7-10 H2O molecules have comparable binding energy. The charge on the Au+ is shown to migrate to the outside H2O molecules, suggesting an interesting screening phenomenon.