Effect of Long-Range Corrections on Intermolecular Interactions and Vibrational Assignments of Ethylene Oxide Dimer. A Combined DFT and SQFF Study

Theoretical structural and vibrational study for the ethylene oxide dimer have been performed by using the experimental structure determined by X-ray diffraction, the vibrational spectra and, the functional hybrids B3LYP/6-311++G** and WB97XD/6-311++G** methods. Here, the effects of dispersion on intermolecular interactions and on complete assignments of infrared and Raman spectra of dimer have been performed combining the Pulay´s scaled quantum mechanical force field (SQMFF) methodology with those two levels of calculations in order to fit the theoretical wavenumbers values to the experimental ones. Calculations including long-range corrections have revealed similar optimized energy, volume and frequencies to calculated with the B3LYP/6-31G* method, lower correlations in the geometrical parameters, higher stabilization energy, higher values in the topological parameters and higher scaled force constants than the obtained at B3LYP/6-311++G** level. Natural bond order (NBO) and atoms in molecules theory (AIM) studies with both methods reveal two types of intermolecular interactions (C-O···H and C-O···O) in the ethylene oxide dimer in accordance with the bands observed in the experimental Raman spectrum at low temperatures and with the experimental structure determined at 100 K. The nature of those interactions and their topological properties were studied by using NBO and AIM calculations. The studied properties for the ethylene oxide dimer were analyzed and compared with those obtained for the monomer. Similar assignments of the vibrational modes for dimer were obtained using the three different methods

Assessment of carbon metabolism of Coffee Kawisari hybrid challenged by Hemileia vastatrix, the causal agent of Coffee Leaf Rust.

Plants have evolved sophisticated mechanisms to coordinate carbon metabolism during growth and development both under optimal and stress conditions. In coffee-rust biotrophic interactions, plants try to limit pathogen access to nutrients (e.g., sugars and sugar derivatives) and trigger immune responses, while Hemileia vastatrix (Hv) attempts to circumvent plant defences and control the host's primary metabolism for its own benefit. Previous proteomics data highlighted the up-regulation of proteins from photosynthesis, primary metabolism, and redox-related enzymes along the coffee resistance response. Coffee Kawisari hybrid - Hv interactions (resistant and susceptible reactions) were evaluated using a single sample fractionation method for metabolite and protein extraction. The microscopic evaluation of the Hv infection process revealed that coffee resistance was associated with early hypersensitive response and accumulation of phenolic-like compounds in host cell walls. GC-TOF-MS untargeted metabolomics allowed the identification of metabolic components, such as sugars, sugar derivatives, amino acids, phenylpropanoids, chlorogenic acids, alkaloids, and fatty acids (using the Golm Metabolome database). The overrepresentation of several caffeoylquinic acids in the resistance reaction may be linked to the accumulation of the phenolic-like compounds that were cytologically observed at the infection sites. Furthermore, sugar-related features also played a role in distinguishing between resistant and susceptible reactions, such as glucose and galactose. The cellular availability of mono and disaccharides is the result of the activity of several enzymes, e.g., sucrose synthase and invertases, that can be targeted by Hv in its strategy to manipulate plant carbon metabolism. The activity profile of these enzymes along the infection will be discussed. Proteomic analysis of the same samples (using the single sample fractionation method previously mentioned) is foreseen. The ultimate goal is to establish a connection between the metabolite and protein signatures.Financial support by the Access to Research Infrastructures, Horizon2020 Programme of the EU (EPPN2020 Grant Agreement 731013) and Foundation for Science and Technology (FCT) and FEDER funds through PORNorte under the project CoffeeRES (PTDC/ASP- PLA/29779/2017), UNIT LEAF (UID/AGR/04129/2020), UCIBIO (UIDP/04378/2020; UIDB/04378/ 2020) and i4HB (LA/P/0140/2020).N/

The Changing Landscape for Stroke\ua0Prevention in AF: Findings From the GLORIA-AF Registry Phase 2

Background GLORIA-AF (Global Registry on Long-Term Oral Antithrombotic Treatment in Patients with Atrial Fibrillation) is a prospective, global registry program describing antithrombotic treatment patterns in patients with newly diagnosed nonvalvular atrial fibrillation at risk of stroke. Phase 2 began when dabigatran, the first non\u2013vitamin K antagonist oral anticoagulant (NOAC), became available. Objectives This study sought to describe phase 2 baseline data and compare these with the pre-NOAC era collected during phase 1. Methods During phase 2, 15,641 consenting patients were enrolled (November 2011 to December 2014); 15,092 were eligible. This pre-specified cross-sectional analysis describes eligible patients\u2019 baseline characteristics. Atrial fibrillation disease characteristics, medical outcomes, and concomitant diseases and medications were collected. Data were analyzed using descriptive statistics. Results Of the total patients, 45.5% were female; median age was 71 (interquartile range: 64, 78) years. Patients were from Europe (47.1%), North America (22.5%), Asia (20.3%), Latin America (6.0%), and the Middle East/Africa (4.0%). Most had high stroke risk (CHA2DS2-VASc [Congestive heart failure, Hypertension, Age  6575 years, Diabetes mellitus, previous Stroke, Vascular disease, Age 65 to 74 years, Sex category] score  652; 86.1%); 13.9% had moderate risk (CHA2DS2-VASc = 1). Overall, 79.9% received oral anticoagulants, of whom 47.6% received NOAC and 32.3% vitamin K antagonists (VKA); 12.1% received antiplatelet agents; 7.8% received no antithrombotic treatment. For comparison, the proportion of phase 1 patients (of N = 1,063 all eligible) prescribed VKA was 32.8%, acetylsalicylic acid 41.7%, and no therapy 20.2%. In Europe in phase 2, treatment with NOAC was more common than VKA (52.3% and 37.8%, respectively); 6.0% of patients received antiplatelet treatment; and 3.8% received no antithrombotic treatment. In North America, 52.1%, 26.2%, and 14.0% of patients received NOAC, VKA, and antiplatelet drugs, respectively; 7.5% received no antithrombotic treatment. NOAC use was less common in Asia (27.7%), where 27.5% of patients received VKA, 25.0% antiplatelet drugs, and 19.8% no antithrombotic treatment. Conclusions The baseline data from GLORIA-AF phase 2 demonstrate that in newly diagnosed nonvalvular atrial fibrillation patients, NOAC have been highly adopted into practice, becoming more frequently prescribed than VKA in Europe and North America. Worldwide, however, a large proportion of patients remain undertreated, particularly in Asia and North America. (Global Registry on Long-Term Oral Antithrombotic Treatment in Patients With Atrial Fibrillation [GLORIA-AF]; NCT01468701

Omecamtiv mecarbil in chronic heart failure with reduced ejection fraction, GALACTIC‐HF: baseline characteristics and comparison with contemporary clinical trials

Aims: The safety and efficacy of the novel selective cardiac myosin activator, omecamtiv mecarbil, in patients with heart failure with reduced ejection fraction (HFrEF) is tested in the Global Approach to Lowering Adverse Cardiac outcomes Through Improving Contractility in Heart Failure (GALACTIC‐HF) trial. Here we describe the baseline characteristics of participants in GALACTIC‐HF and how these compare with other contemporary trials. Methods and Results: Adults with established HFrEF, New York Heart Association functional class (NYHA) ≥ II, EF ≤35%, elevated natriuretic peptides and either current hospitalization for HF or history of hospitalization/ emergency department visit for HF within a year were randomized to either placebo or omecamtiv mecarbil (pharmacokinetic‐guided dosing: 25, 37.5 or 50 mg bid). 8256 patients [male (79%), non‐white (22%), mean age 65 years] were enrolled with a mean EF 27%, ischemic etiology in 54%, NYHA II 53% and III/IV 47%, and median NT‐proBNP 1971 pg/mL. HF therapies at baseline were among the most effectively employed in contemporary HF trials. GALACTIC‐HF randomized patients representative of recent HF registries and trials with substantial numbers of patients also having characteristics understudied in previous trials including more from North America (n = 1386), enrolled as inpatients (n = 2084), systolic blood pressure < 100 mmHg (n = 1127), estimated glomerular filtration rate < 30 mL/min/1.73 m2 (n = 528), and treated with sacubitril‐valsartan at baseline (n = 1594). Conclusions: GALACTIC‐HF enrolled a well‐treated, high‐risk population from both inpatient and outpatient settings, which will provide a definitive evaluation of the efficacy and safety of this novel therapy, as well as informing its potential future implementation

Effects of infection with the viral complex alfalfa dwarf disease on productivity traits and coumestrol production in alfalfa plants

Programa de capacitación y perfeccionamiento, Resolución 1029/2012. Financiación de ANPCyT BID PICT 2017-3594Context. Viral infections generate yield losses in alfalfa due to the impact on growth, seed production, impaired nitrogen fixation and fungal disease susceptibility, but also stimulate production of coumestrol, which can exhibit oestrogenic activity in livestock and human. Aims. We investigated the change in coumestrol content and its relationship with morphological and productivity traits in alfalfa plants infected with alfalfa viral complex. Methods. Seven genotypes from cultivar Monarca SP-INTA and six of Traful PV-INTA were used. Plants were cloned and treated as non-infected and infected with alfalfa viral complex (alfalfa dwarf disease). Productivity and morphological traits were assessed. Disease symptoms were used to estimate the genotype severity index (GSI, %), coumestrol content was determined by high pressure liquid chromatography. Key results. Viral infection reduced internode distance (iD) for the majority of Monarca genotypes, whereas in Traful one was affected, generating dwarfism. The iD reduction positively correlated with GSI only in Monarca genotypes. Coumestrol content varied between genotypes of each of the two cultivars. Monarca genotypes ranged between 350 and 1140 (infected and non-infected) ppm, and Traful genotypes ranged between 0 and 942 (infected and non-infected) ppm. However, viral infection promoted coumestrol increase in three genotypes only. Conclusions. All Monarca genotypes studied seem to be more sensitive to viral infections than those of Traful, as GSI demonstrated. Independently of cultivar, coumestrol content increased for three genotypes. High coumestrol content was correlated with low GSI. Implications. The knowledge of genotype response to viral infections would be useful for breeders to select superior genotypes as well as to originate new cultivars either as forage or as natural sources of phytoestrogens.EEA ManfrediFil: Silva, Mercedes Pilar. Instituto Nacional de Tecnología Agropecuaria (INTA). Estación Experimental Agropecuaria Manfredi; ArgentinaFil: Basigalup, Horacio Daniel. Instituto Nacional de Tecnología Agropecuaria (INTA). Estación Experimental Agropecuaria Manfredi; ArgentinaFil: Chiacchiera, Stella Maris. Instituto de Micología y Micotoxicología (IMICO); ArgentinaFil: Trucco, Verónica. Instituto Nacional de Tecnología Agropecuaria (INTA). Instituto de Patología Vegetal; Argentina.Fil: Giolitti, Fabián. Instituto Nacional de Tecnología Agropecuaria (INTA). Instituto de Patología Vegetal; Argentina.Fil: Mamani, Eva. Instituto Nacional de Tecnología Agropecuaria (INTA). Estación Experimental Agropecuaria Manfredi; ArgentinaFil: Díaz, Carolina del Pilar. Pi Strategy and Consulting, Sede Córdoba; ArgentinaFil: Manzur, Milena E. Universidad Nacional de San Martín. Instituto de Investigaciones Biotecnológicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigaciones Biotecnológicas; Argentina

Integrazione dei saperi per la salute

Il presente volume nasce dall’iniziativa di un gruppo di persone confluite in un’associazione culturale Knowledge Integration for Health il cui obiettivo è superare la parcellizzazione del sapere medico in una pluralità di iperspecializzazioni formate da professionisti che spesso non comunicano tra loro. Tutto ciò si riflette non solo sulla cura dei pazienti, costretti a peregrinare tra diversi specialisti, non di rado in disaccordo tra loro, ma anche sulla ricerca scientifica, sulla formazione, sull'organizzazione dei servizi sanitari e sulla spesa pubblica. Sebbene tale esigenza sia avvertita dai cittadini, dai profes-sionisti della salute e dai ricercatori, tuttora non è emerso un modello e/o una teoria coerente dell'integrazione dei saperi per la salute a causa di barriere culturali, economiche ed organizzative. Il volume, espressione del progetto ambizioso di abbattere tali barriere, raccoglie le riflessioni scaturite da una serie di inziative (convegni, workshop, corsi di perfezionamento, sperimentazioni didattiche, ricerche sul campo, conversazioni telematiche e in-formali, e così via) realizzatesi a partire dall'anno 2010. Esso è concepito come uno strumento di lavoro e aperto alla discussione volto a creare una rete comunicativa ed informativa tra esperti di "discipline" diverse, e tra questi e gli stessi pazienti che sono portatori di conoscenze e saperi poco rappresentati nell’attuale scenario scientifico e organizzativo. Su questa falsariga è stata data voce anche a saperi "minoritari" che si configurano a volte come ipotesi di lavoro, più o meno eterodosse, ancora da provare scientificamente ma che sono un sintomo dell’esigenza sempre più sentita di una visione unitaria della salute, della malattia e della terapia. I contributi sono stati scritti da professionisti diversi appartenenti non solo al mondo accademico, ma anche istanze extrauniver-sitarie, istituzionali e non: medici di medicina generale,, ostetriche, fisioterapisti riabilitatori, pediatri, infermieri, logopedisti, tecnici di radiolo-gia, tecnici di laboratorio, epidemiologi, pedagogisti, antropo-logi, psichiatri, chimici, veterinari, statistici, urbanisti, igienisti, informatici. E'stato altresì dato spazio anche ai lavori condotti da studenti e discussi sotto forma di tesi di laurea

Comparison of motor strength and function in patients with Duchenne muscular dystrophy with or without steroid therapy Comparação da força e função motora em pacientes com distrofia muscular de Duchenne com ou sem corticoterapia

OBJECTIVE: To compare muscle strength (MS) and motor function in patients with Duchenne muscular dystrophy (DMD) receiving steroids for different times against the natural evolution of DMD described by Scott et al. METHOD: 90 patients with DMD (aged 5- 12 years), receiving steroids for one to seven years, were evaluated by Medical Research Council Scale (MRC) and Hammersmith motor ability score. The relation between MS and motor abilities measurement from our data and Scott's ones were ascertained statistically. RESULTS: The relation between patient's age and Hammersmith scores revealed decrease of 0.76 point per year for age against decrease of 2.23 points on Scott's study. The relation between MRC scale and patient's age showed decrease of 0.80 point per year of age against decrease of 3.65 points on Scott's study. CONCLUSION: In patients with DMD aged five to 12 years the progression of the disease is delayed by steroids and the motor function is less reduced than muscular strength.<br>OBJETIVO: Comparar força muscular e função motora de pacientes com distrofia muscular de Duchenne (DMD) em corticoterapia com a evolução natural da doença descrita por Scott et al. MÉTODO: Noventa pacientes, entre 5 e 12 anos de idade, em corticoterapia por um até sete anos, foram avaliados quanto à força muscular (FM) (escala MRC) e função motora (Hammersmith motor ability score). A relação entre idade, FM e função motora e a comparação com o estudo de Scott et al foram determinadas estatisticamente. RESULTADOS: a relação idade/escore Hammersmith diminuiu 0,76 pontos a cada ano de aumento da idade (2,23 pontos na história natural). A relação idade/MRC decresceu 0,80 pontos a cada ano de aumento da idade (3,65 pontos na história natural). CONCLUSÃO: Nos pacientes em corticoterapia, a progressão da doença é mais lenta que na evolução natural em todas as faixas etárias avaliadas, sendo a FM mais comprometida que a função motora