QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key parameter: the design of novel entities with adequate aqueous solubility brings many advantages to preclinical and clinical research and development, allowing improvement of the Absorption, Distribution, Metabolization, and Elimination/Toxicity profile and “screenability” of drug candidates in High Throughput Screening techniques. This work compiles recent QSPR linear models established by our research group devoted to the quantification of aqueous solubilities and their comparison to previous research on the topic

Captura potencial y efectiva de la fauna macro-bentónica asociada al Área Central (43° 30' S-48° S) de pesca de centolla (Lithodes santolla) en la Argentina

Fisheries targeting benthic species may have a negative impact on the bycatch and the seabed; however, passive gears such as traps are considered less harmful. The objective of this work was to evaluate the impact of the southern king crab (Lithodes santolla) trap fishing on the macrobenthic communities that are distributed in the Central Patagonian Area (44° S-47° S). The composition of the fauna present in the benthic communities of the Central Patagonian Area of the fishery for the southern king crab (potentially catchable fauna) was compared with the macrobenthic fauna that is retained in the traps (effectively captured or held fauna). The ‘potentially catchable’ benthic fauna was determined by means of a trawl collection, while the ‘effectively captured or held’ fauna was obtained from fishing with trap lines used by southern king crab vessels. In both cases, the data was collected during 2016 in the Central Patagonian Area. The number of registered taxa was considerably higher for the ‘potentially catchable’fauna (80 versus 15), with the taxa actually captured in traps representing only 18.7% of the total taxa that could potentially be captured. The ‘potentially catchable’ fauna is characterized (in biomass and frequency of appearance) by shrimp, sponges, brachiopods and tunicates, all sessile species with the exception of shrimp. The fauna ‘effectively captured’ by the traps was characterized by organisms with active predatory behavior (crabs and echinoderms), with a predominance of the spider crab (Libidoclaea granaria), although its spatial distribution does not coincide with the highest abundances of southern king crab. It was determined that the effect of trap fishing on the most abundant species (shrimp) as well as on those that have a relevant ecological role in the system (e.g. sponges and tunicates) is very low, since there was a clear differentiation between the macrobenthic fauna with the potential to be catchable and that effectively retained in the traps.Las pesquerías dirigidas a especies bentónicas pueden tener un impacto negativo sobre la fauna acompañante y el fondo marino; sin embargo, las artes de pesca pasivas como las trampas se consideran menos nocivas. El objetivo de este trabajo fue evaluar el impacto de la pesca con trampas para centolla (Lithodes santolla) sobre las comunidades macrobentónicas que se distribuyen en el Área Central Patagónica (44° S-47° S). Se comparó la composición de la fauna presente en las comunidades bentónicas del área donde se desarrolla la pesquería dirigida a la centolla (fauna potencialmente capturable) con la fauna macrobentónica que queda retenida en las trampas (fauna efectivamente capturada o retenida). La fauna bentónica “potencialmente capturable” se determinó mediante recolección por red de arrastre mientras que la fauna “efectivamente capturada” se obtuvo a partir de la pesca con líneas de trampas empleadas por buques centolleros. En ambos casos los datos fueron recabados durante 2016 en el Área Central Patagónica. El número de taxones registrados fue considerablemente mayor para la fauna “potencialmente capturable” (80 versus 15), representando los taxones efectivamente capturados en trampas solo un 18,7% del total de los taxones que potencialmente pueden ser capturados. La fauna “potencialmente capturable” está caracterizada (en biomasa y frecuencia de aparición) por langostino, esponjas, braquiópodos y tunicados, todas especies sésiles a excepción del langostino. La fauna “efectivamente capturada” por las trampas fue caracterizada por organismos de comportamiento predatorio activo (cangrejos y equinodermos), con una predominancia del cangrejo araña (Libidoclaea granaria), aunque la distribución espacial de este no es coincidente con las mayores abundancias de centolla. Se determinó que el efecto de la pesca con trampas sobre una de las especies más abundantes (langostino) así como sobre aquellas que presentan un rol ecológico relevante en el sistema (ejemplo esponjas y tunicados) es muy bajo, ya que existió una clara diferenciación entre la fauna macrobentónica con potencial de ser capturada y la efectivamente retenida en las trampas

Evidence and relevance of spatially chaotic magnetic field lines in MCF devices

International audienceNumerical evidence for the existence of spatially chaotic magnetic field lines about the collapse phase of tokamak sawteeth with incomplete reconnection is presented. This uses the results of extensive test particle simulations in different sets of electromagnetic perturbations tested against experimental JET measurements. In tokamak sawteeth, that form a laboratory prototype of magnetic reconnection, the relative magnetic perturbation δB/B may reach a few percents. This does not apply to tokamak operating regimes dominated by turbulence where δB/B is usually not larger than 10 −4. However, this small magnetic perturbation being sustained by a large spectrum of modes is shown to be sufficient to ensure the existence of stochastic magnetic field lines. This has important consequences for magnetic confinement fusion (MCF) where electrons are dominantly governed by the magnetic force. Indeed some overlap between magnetic resonances can locally induce chaotic magnetic field lines enabling the spatial redistribution of the electron population and of its thermal content. As they are the swiftest plasma particles, electrons feed back the most rapid perturbations of the magnetic fiel

Clutch fullness index as an early indicator of overexploitation of the Southern King Crab: Implications for fisheries management

Southern king crab is a high-value fishing resource commercially exploited in the Argentine Patagonia (south 44° S) since 2004. The ovigerous mass size of females, estimated as the clutch fullness index (CFI), has been used as a proxy for qualitative fecundity and an indicator of population health. In 2015, the use of CFI allowed the early detection of signs of overexploitation of the Southern king crab. This study aimed to assess temporal variations in the CFI in relation to fishing effort and management measures. Data were collected from commercial vessels between January and May from 2012 to 2020 in the Central Patagonian Sector (comprising the San Jorge gulf and adjacent shelf waters, 43°30′- 48°S). The Correspondence Analysis and hierarchical cluster analysis showed that the CFI varied among years. The variation of the CFI was opposite to the fishing effort. The CFI decreased between 2015 and 2017 (from 80% of females with 100% CFI in 2014 to 43% in 2017), and increased since 2018 (from 57% in 2018 to 78% in 2020). This is probably due to the implementation of two new management measures (extended closed season and the regulation of an annual catch quota). Two indicators of L. santolla reproductive status are proposed based on empirical data. The first one is the proportion of non-ovigerous mature females during the incubation period, which could reflect a male shortage during the mating period must not exceed 10% and the second one is the proportion of females with a complete clutch must be greater than 40%. The CFI variations and the proposed indicators can constitute an alternative to the crabs traditional management.Fil: Firpo, Carla Alejandrina. Instituto Nacional de Investigaciones y Desarrollo Pesquero; ArgentinaFil: Militelli, Maria Ines. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones Marinas y Costeras. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Instituto de Investigaciones Marinas y Costeras; Argentina. Instituto Nacional de Investigaciones y Desarrollo Pesquero; ArgentinaFil: Chaparro, Mauro Alejandro Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Cs.exactas y Naturales. Centro Marplatense de Investigaciones Matematicas.; ArgentinaFil: Mauna, Andrea Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Instituto Nacional de Investigaciones y Desarrollo Pesquero; ArgentinaFil: Lértora, Hugo Pablo. Instituto Nacional de Investigaciones y Desarrollo Pesquero; Argentin

Creación y evaluación de híbridos clonales de espárrago

Los productores de espárrago del cinturón hortícola de Rosario disponen de materiales genéticos importados desde el hemisferio norte que han sido seleccionados en condiciones diferentes a las del país, o bien reproducen poblaciones existentes sin mejorar; es necesario en este contexto lograr materiales de adaptación local que presenten buenas características de rendimiento y calidad. El objetivo de este trabajo fue evaluar 23 híbridos clonales de origen nacional para seleccionar los que presenten características sobresalientes. Los materiales fueron evaluados en tres repeticiones para producción de espárrago blanco y dos repeticiones para producción de espárrago verde, junto a los cv. testigos UC157 F1 y Argenteüil, en un diseño en bloques completos aleatorizados, tanto para características productivas como de calidad. El análisis de variancia demostró existencia de diferencias significativas entre materiales para todas las variables analizadas, y mediante un análisis de agrupamientos se conformaron grupos de híbridos con características homogéneas. Los dos grupos selectos para la producción de espárrago blanco estuvieron formados por los híbridos HEZ-4, HEZ-17, HEZ-23, HEZ-16 y HEZ-8 con los cuales se lograron incrementos de 16.2% en rendimiento total (RE) y 12.0% en rendimiento de mercado (REM) con respecto al cv. Argenteüil. El grupo selecto para producción de verde fue conformado por los híbridos HEZ-4, HEZ-17, HEZ-23 y HEZ-19, que mostraron incrementos de 27.6% en RE y 41.7% en REM con respecto a UC157 F1.In Rosario, Argentina, asparagus growers use either materials imported from the Northern hemisphere, selected in different ecological conditions, or local unselected populations. In this context it is necessary to obtain genetic materials with local adaptation, high yield and good quality characteristics. The aim of the present work was to evaluate 23 clonal hybrids obtained from elite parents and select those progenies with outstanding performance. The genetic materials were evaluated in a complete randomized blocks design as green and blanched asparagus with two and three replicates respectively. The cv. UC157 F1 and Argenteüil were used as controls. Significant differences between materials were found in the analysis of variance, and groups with homogeneous characteristics were conformed by a Cluster Analysis. Two clusters, formed by the hybrids HEZ-4, HEZ-17, HEZ-23, HEZ-16 and HEZ-8, were selected for the production of blanched asparagus, because they showed increments of 16.2% in total yield (RE) and 12.0% in marketable yield (REM) compared with cv. Argenteüil. The cluster selected for green asparagus production was formed by the hybrids HEZ-4, HEZ-17, HEZ-23 and HEZ-19, that showed increments of 27.6% in RE and 41.7% in REM compared with UC157 F1

Redistribution of high energy alpha particles due to sawteeth with partial reconnection

The redistribution of high energy alpha particles due to internal kink modes is studied in plasmas with ITER-like parameters. The exact particle trajectories in the total fields, equilibrium plus perturbation, are calculated. The equilibrium magnetic field is obtained by analytically solving the Grad–Shafranov equation and the perturbed electric and magnetic fields are reconstructed using ideal MHD and the experimental information about the displacement eigenfunction. The (1, 1), (2, 2) and (2, 1) modes are included and the effect of changing their amplitude and frequency is determined. The results show that if the conditions are similar to those reported in Igochine et al (2007 Nucl. Fusion 47 23), the peak density of counter-passing particles decreases between 25% and 40% (depending on the energy); the peak of the trapped particles density shifts outwards by approximately 10% of the minor radius and the total on axis density decreases by more than 25%. This redistribution occurs inside the q = 1 surface. The addition of a (2, 1) mode, which can produce the stochastization of the magnetic field, significantly increases particle redistribution and allows particles to spread beyond the q = 1 surface. Different groups of particles (co-passing, counter-passing, trapped) respond differently to the perturbations.Fil: Farengo, Ricardo. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (centro Atómico Bariloche); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; ArgentinaFil: Ferrari, Hugo Emilio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); ArgentinaFil: Garcia Martinez, Pablo Luis. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Firpo, M. C.. Centre National de la Recherche Scientifique; FranciaFil: Ettoumi, W.. Centre National de la Recherche Scientifique; FranciaFil: Lifschitz, A. F.. Centre National de la Recherche Scientifique; Franci

Toward a Spectrophotometric Characterization of the Chilean Night Sky. A First Quantitative Assessment of ALAN across the Coquimbo Region

Light pollution is recognized as a global issue that, like other forms of anthropogenic pollution, has a significant impact on ecosystems and adverse effects on living organisms. Plentiful evidence suggests that it has been increasing at an unprecedented rate at all spatial scales. Chile—which, thanks to its unique environmental conditions, has become one of the most prominent astronomical hubs of the world—seems to be no exception. In this paper we present the results of the first observing campaign aimed at quantifying the effects of artificial lights at night on the brightness and colors of the Chilean sky. Through the analysis of photometrically calibrated all-sky images captured at four representative sites with an increasing degree of anthropization, and the comparison with state-of-the-art numerical models, we show that significant levels of light pollution have already altered the appearance of the natural sky even in remote areas. Our observations reveal that the light pollution level recorded in a small town of the Coquimbo Region is comparable with that of Flagstaff, Arizona, a ten times larger Dark Sky city, and that a mid-size urban area that is a gateway to the Atacama Desert displays photometric indicators of night sky quality that are typical of the most densely populated regions of Europe. Our results suggest that there is still much to be done in Chile to keep light pollution under control and thus preserve the darkness of its night sky—a natural and cultural heritage that it is our responsibility to protect