Vibrational assignments of two polymorphic forms of metaxolone by using DFT calculations and the SQM methodology

A theoretical study has been performed on the musclerelaxant 5-[(3, 5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one, of generic name metaxolone (MTX), by using the hybridB3LYP/6-31G calculations in the gas phase and theexperimental available infrared and Raman spectra in thesolid phase. Three C1, C2 and C3 isomers were found in thepotential energy surface (PES) but only two of them, C1 andC2 correspond to those experimentally reported polymorphicforms A and B, respectively. The absence of C3 isomer couldbe easily explained by the quite high values in the dihedralC5-C7-O2-C9 and O1-C5-C7-O2 angles different from thoseexperimental structures reported for the two polymorphicforms A and B of MTX. On the other hand, the higher bondorders values together with the high topological propertiesobserved for the oxazolidinone ring of C1 could possiblysupport their existence despite this isomer has highest energythan C2 and C3. The natural bond orbital (NBO) analysesreveal the high stabilities of C1 and C2 while the atoms inmolecules(AIM) study suggests that the ringdimethylphenoxy-methyl practically do not have influence onthe properties of MTX. The frontier orbitals show that theisomers of MTX have reactivities and electrophilicity indexessimilar to antiviral thymidine while their nucleophilicityindexes present values closer to antimicrobial thione. Inaddition, the complete vibrational assignments of those twostable isomers were performed by using the experimentalavailable FT-IR and FT-Raman spectra, their normal internalcoordinates,the scaled quantum mechanical force field(SQMFF) methodology and the Molvib program.Theharmonic force fields for the two isomers and theircorresponding force constants were also reported. The forceconstants values are in agreement with values reported in theliterature for species with similar groups.Fil: Iramain, Maximiliano Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; ArgentinaFil: Márquez, María J.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; ArgentinaFil: Ledesma, Ana Estela. Universidad Nacional de Santiago del Estero. Facultad de Cs.exactas y Tecnologías. Departamento de Física y Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Inorgánica; Argentin

Hospital mortality in acute coronary syndrome: differences related to gender and use of percutaneous coronary procedures

<p>Abstract</p> <p>Background</p> <p>To identify differences among men and women with acute coronary syndrome in terms of in-hospital mortality, and to assess whether these differences are related to the use of percutaneous cardiovascular procedures.</p> <p>Methods</p> <p>Observational study based on the Minimum Basic Data Set. This encompassed all episodes of emergency hospital admissions (46,007 cases, including 16,391 women and 29,616 men) with a main diagnosis of either myocardial infarction or unstable angina at 32 hospitals within the Andalusian Public Health System over a four-year period (2000–2003). The relationship between gender and mortality was examined for the population as a whole and for stratified groups depending on the type of procedures used (diagnostic coronary catheterisation and/or percutaneous transluminal coronary angioplasty). These combinations were then adjusted for age group, main diagnosis and co-morbidityharlson score).</p> <p>Results</p> <p>During hospitalisation, mortality was 9.6% (4,401 cases out of 46,007), with 11.8% for women and 8.3% for men. There were more deaths among older patients with acute myocardial infarction and greater co-morbidity. Lower mortality was shown in patients undergoing diagnostic catheterisation and/or PTCA. After adjusting for age, diagnosis and co-morbidity, mortality affected women more than men in the overall population (OR 1.14, 95% CI: 1.06–1.22) and in the subgroup of patients where no procedure was performed (OR 1.16, 95% CI: 1.07–1.24). Gender was not an explanatory variable in the subgroups of patients who underwent some kind of procedure.</p> <p>Conclusion</p> <p>Gender has not been associated to in-hospital mortality in patients who undergo some kind of percutaneous cardiovascular procedure. However, in the group of patients without either diagnostic catheterisation or angioplasty, mortality was higher in women than in men.</p

Designing compression structures by topological mapping

Congreso celebrado en la Escuela de Arquitectura de la Universidad de Sevilla desde el 24 hasta el 26 de junio de 2015.The Force Density Method has been traditionally employed to seek the equilibrium shape of tension structures. Recently, the use of a process based on topology has been introduced to provide a first network in which the Force Density Method can be applied. Compression-only structures such as vaults and domes can also be modelled by means of the former approach if this is modified to get a design process similar to the Gaudí’s one based on hanging models. The conjunction of Topological Mapping and the Forced Density Method is first explained in the form-finding process of tension structures and, later on, the modifications to that approach are introduced so that an iterative procedure is obtained to get equilibrium shapes of compression-only structures. The versatility of this novel approach is presented by means of the analysis of some representative examples

La evolución de la biotecnología en el campo de las patentes y su aplicación en los medicamentos biológicos

La biotecnología es un sector en auge y en continuo crecimiento. Prueba de ello son los numerosos productos obtenidos mediante sus técnicas que se encuentran en el mercado o bien están protegidos por patente. La protección de las innovaciones de la biotecnología tiene lugar mediante el título de patente, un modelo de propiedad industrial recogido en el Sistema de patentes, regulado por la nueva reforma de la Ley de patentes 24 de julio 2015 (LP 24/2015). Gracias a las patentes se fomenta el desarrollo científico y tecnológico, permitiendo que los productos biotecnológicos sean competitivos en el mercado y pudiéndose proyectar a nivel internacional. Las invenciones biotecnológicas son patentables siempre y cuando reúnan tres requisitos primordiales que son la novedad, la actividad inventiva y la aplicación industrial, y siempre que no caigan en ninguna de las prohibiciones legales ni excepciones que se recogen en la LP 24/2015. Si dicha invención es objeto de patente será divulgada en una solicitud formalmente cumplimentada donde se recojan todas las características que la definen, así como la posible solución al problema técnico que se plantea. Esta solicitud se podrá presentar por cualquiera de las tres vías; nacional, europea o internacional. Actualmente dentro de las patentes biotecnológicas han adquirido especial importancia aquellas dirigidas a los fármacos biotecnológicos, en concreto los que derivan de la técnica de ADN recombinante. Este tipo de medicamentos, como los anticuerpos monoclonales, han permitido responder a enfermedades de forma más concreta, actuando en una diana celular o vía de señalización concreta

Alcohol Protective Behavioral Strategies in Young Spanish Adults in the Community: A Prospective Study of Perceived Effi cacy and Social Norms

Background: Protective behavioral strategies (PBS) have been shown to be useful for reducing excessive alcohol use and alcohol-related problems. However, research on the explanatory factors of PBS is limited. This paper prospectively examines the contribution of perceived effi cacy of PBS in reducing alcohol-related consequences and perceived descriptive norms of close peers´ PBS use in young adults. The mediating role of perceived effi cacy of PBS between descriptive norms of PBS use and personal PBS use is also examined. Method: Targeted sampling was used to recruit a community-based sample of 339 young Spanish adults aged 18-25 years, who completed baseline and two-month follow-up questionnaires. Three types of PBS (serious harm reduction-SHR, manner of drinking-MOD, and stopping/limiting drinking-SLD) were measured. Results: Both perceived effi cacy and descriptive norms at baseline were positively associated with personal PBS use (SHR, MOD and SLD) at follow-up. A partial mediation effect of perceived effi cacy between descriptive norms and personal PBS use was found for the three PBS subscales. Conclusions: Our fi ndings support the usefulness of correcting misperceptions of PBS use by peers in interventions aimed at reducing excessive drinking and alcohol-related consequences in young adults in the community. Moreover, PBS perceived effi cacy should be included as a component of these interventions.Antecedentes: las estrategias conductuales de protección (ECP) han mostrado utilidad para reducir el consumo excesivo de alcohol y sus problemas asociados, aunque la investigación sobre sus factores explicativos es escasa. Este trabajo examina la contribución de la efi cacia percibida de las ECP para reducir las consecuencias negativas del alcohol, y la norma descriptiva percibida del uso de PBS de los iguales, en adultos jóvenes. Además, analiza el papel mediador de la efi cacia percibida entre norma descriptiva y ECP. Método: mediante muestreo dirigido a poblaciones diana, 339 jóvenes españoles (18-25 años) comunitarios cumplimentaron cuestionarios basal y de seguimiento (dos meses), midiéndose tres tipos de ECP (reducción de daños-RR, forma de beber-FB, parar/limitar el consumo- PLC). Resultados: efi cacia y norma se asociaron positivamente con el uso de ECP (RR/FB/PLC) en el seguimiento. Para los tres tipos de ECP se detectó un efecto de mediación parcial de la efi cacia percibida entre la norma y el uso de ECP. Conclusiones: corregir percepciones erróneas del uso de ECP de los iguales puede ser útil en las intervenciones dirigidas a reducir el uso excesivo de alcohol y sus consecuencias en adultos jóvenes comunitarios, al igual que la inclusión de la efi cacia percibida como uno de sus componentes

Confirmation of symmetrical distributions of clinical attachment loss and tooth loss in a homogeneous Mexican adult male population

Background/purpose To ascertain whether or not clinical attachment loss and tooth loss are present with similar severity and prevalence across the two sides of the mouth in a homogeneous sample of urban male adults. Materials and methods A cross-sectional study was carried out on 161 policemen (a largely homogeneous group in terms of ethnic background, socioeconomic status, sex, occupation, and medical/dental insurance) in Campeche, Mexico. Periodontal examinations were undertaken using the Florida Probe System in a dental chair by one trained and standardized examiner (kappa ≥ 0.60) to determine clinical attachment loss and tooth loss. We examined six sites in all teeth present in the mouth (a maximum of 168 sites, no third molars). Because of correlated data between observations, McNemar (for tooth loss) and Wilcoxon (for attachment loss) signed-rank tests were used to compare right and left sites within the same patient. Results The mean age was 38.4 ± 11.0 years. The mean number of teeth present was 24.4 ± 4.6; the mean number of periodontal sites/person was 146.7 ± 27.8. All P values were ≥ 0.05 (except for attachment loss in the upper first premolars), suggesting that there were no statistically significant differences between the right and left sides for the frequency of presentation of these two conditions. Conclusion Tooth loss and attachment loss measurements largely resemble each other on both sides of the mouth

Comparative Baseline Levels of Heavy Metals and Histopathological Notes in Fish From two Coastal Ecosystems of South-West of Spain

This work reports the comparative study of heavy metal water concentrations from two coastal ecosystems of Cadiz Gulf (SWSpain): Bay of Cadiz and Ria ofHuelva estuary in samples taken on years 1999-2000. Sampling zones showed different heavymetal levels. Statistical analysis of dissolved trace metal concentrations (Cu, Zn, Cd and Pb) showed significant differences between Huelva and Cadiz zones based on the Cu level, with a marked seasonal factor and different metal sources (Industrial, geological, urban,...), observing a higher Cu concentration in Ria de Huelva respect to Bay of Cadiz. On the other hand, to evaluate the pollutant effects on aquatic biota, a histopathological analysis have been conducted in specimens of flat fish, Solea senegalensis from both zones. Lesions weremore severe in fish fromRia ofHuelva, being themost significant alterations: gill hyperplasia, fusion of secondary lamellae, disorganization of the hepatic parenchyma, cellular hypertrophy and vascular congestion in liver and tubular occlusion, loss of interstitial tissue and lipid-like vacuoles in kidney. Obtained results are useful as reference data for future environmental monitoring studies in these zones where to establish a heavy metal concentration temporal trend would be necessary

Oral lichenoid lesions related to contact with dental materials : a literature review

Oral lichenoid lesions related to contact are defined as oral-cavity eruptions with an identifiable etiology, and are clinically and histologically similar to oral lichen planus. Within this group are found oral lichenoid lesions related to contact with dental materials (OLLC), the most common being those related to silver amalgam. Currently, it remains difficult to diagnose these lesions due to the clinical and histopathological similarity with oral lichen planus and other oral mucosa lesions of lichenoid characteristics. In the present paper, we carry out an updated review of the tests for, and the different characteristics of OLLC, which may aid the diagnosis. For this review, we made searches in the Pubmed® and Cochrane® databases. Among the literature we found several published papers, from which we have used review papers, case papers, cohort studies, case and control studies, and a meta-analysis study. After carrying out this review, we can conclude that the diagnosis of these lesions is still difficult and controversial. However, there are different aspects in the clinical presentation, pathological study and results obtained when replacing suspect materials, which, when taken together, may be useful when establishing the final diagnosis of OLLC