Miracle-dz/UniFAR-FTUs huggingface dataset:
Exploring functional and structural features of chemically related natural prenylated hydroquinone and benzoic acid from Piper crassinervium (Piperaceae) on bacterial peroxiredoxin inhibition

Multiple drug resistance (MDR) bacterial strains are responsible by 1.2 million of human deaths all over the world. The pathogens possess efficient enzymes which are able to mitigate the toxicity of reactive oxygen species (ROS) produced by some antibiotics and the host immune cells. Among them, the bacterial peroxiredoxin alkyl hydroperoxide reductase C (AhpC) is able to decompose efficiently several kinds of hydroperoxides. To decompose their substrates AhpC use a reactive cysteine residue (peroxidatic cysteine—CysP) that together with two other polar residues (Thr/Ser and Arg) comprise the catalytic triad of these enzymes and are involved in the substrate targeting/stabilization to allow a bimolecular nucleophilic substitution (SN2) reaction. Additionally to the high efficiency the AhpC is very abundant in the cells and present virulent properties in some bacterial species. Despite the importance of AhpC in bacteria, few studies aimed at using natural compounds as inhibitors of this class of enzymes. Some natural products were identified as human isoforms, presenting as common characteristics a bulk hydrophobic moiety and an α, β-unsaturated carbonylic system able to perform a thiol-Michael reaction. In this work, we evaluated two chemically related natural products: 1,4-dihydroxy-2-(3’,7’-dimethyl-1’-oxo-2’E,6’-octadienyl) benzene (C1) and 4-hydroxy-2-(3’,7’-dimethyl-1’-oxo-2’E,6’-octadienyl) benzoic acid (C2), both were isolated from branches Piper crassinervium (Piperaceae), over the peroxidase activity of AhpC from Pseudomonas aeruginosa (PaAhpC) and Staphylococcus epidermidis (SeAhpC). By biochemical assays we show that although both compounds can perform the Michael addition reaction, only compound C2 was able to inhibit the PaAhpC peroxidase activity but not SeAhpC, presenting IC50 = 20.3 μM. SDS-PAGE analysis revealed that the compound was not able to perform a thiol-Michael addition, suggesting another inhibition behavior. Using computer-assisted simulations, we also show that an acidic group present in the structure of compound C2 may be involved in the stabilization by polar interactions with the Thr and Arg residues from the catalytic triad and several apolar interactions with hydrophobic residues. Finally, C2 was not able to interfere in the peroxidase activity of the isoform Prx2 from humans or even the thiol proteins of the Trx reducing system from Escherichia coli (EcTrx and EcTrxR), indicating specificity for P. aeruginosa AhpC.
Postoperative complications and hospital costs following open radical cystectomy: A retrospective study

Objectives To evaluate primarily the relationship between postoperative complications and hospital costs, and secondarily the relationship between postoperative complications and mortality, following radical cystectomy. Methods Postoperative complications were retrospectively examined for 147 patients undergoing radical cystectomy at a university hospital between January 2012 and July 2021. Complications were defined and graded using the Clavien–Dindo classification system. In-hospital cost was calculated using an activity-based costing methodology. Regression modelling was used to investigate the relationships among a priori selected perioperative variables, complications, and costs. The effect of complications on postoperative mortality was ascertained using time-dependent coefficients in a Cox proportional hazards regression model. Results 135 (92%) patients experienced one or more postoperative complications. The medians of hospital cost for patients who experienced no complications and those who experienced complications were $42,796.3 (29,222.9–53,532.5) and $81,050.1 (49,614.8–122,533.6) respectively, p < 0.001. Hospital costs were strongly associated with complication severity: Clavien-Dindo grade II complications increased costs by 45.2% (p < 0.001, 95% CI 19.1%–76.6%), and Clavien-Dindo grade III to V complications increased costs by 107.5% (p < 0.001, 95% CI 52.4%–181.8%). Each additional count of complication and increase in Clavien-Dindo complication grade increased the risk of mortality 1.28-fold (RR = 1.28, p = 0.006, 95% CI 1.08–1.53) and 2.50-fold (RR = 2.50, p = 0.012 95% CI 1.23–5.07) respectively. Conclusions These findings demonstrate a high prevalence of complications following cystectomy and significant associated increases in hospital costs and mortality. Postoperative complications are a key target for cost-containment strategies. Trial registration Trial Registration: Australian New Zealand Clinical Trials Registry (ACTRN:12622000057785.
Symmetric and asymmetric modes of the thermohaline circulation

Onthe basis of a zonally averaged two-hemisphere ocean model, this study investigates howthe asymmetric thermohaline circulation depends on the equator-to-pole as well as the pole-to-pole density difference. Numerical experiments are conducted with prescribed surface density distributions as well as with mixed boundary conditions. Further, two different representations of the small-scale vertical mixing are considered, viz. constant and stability-dependent vertical diffusivity. The two mixing representations yield the opposite overturning responses when the equator-to-pole density difference is changed, keeping the shape of the surface density field invariant. However, the overturning responses of the two representations are qualitatively similar when the degree of asymmetry of the surface density field is changed, keeping the density difference invariant. This applies essentially when the freshwater forcing is increased for fixed thermal boundary conditions. For a fixed freshwater forcing, on the other hand, an increase of the equator-to-pole temperature difference yields a weaker asymmetric circulation when the stability-dependent diffusivity is employed, whereas the reverse holds true for the constant diffusivity representation. Further, the numerical experiments show that the hysteresis characteristics of the asymmetric thermohaline circulation may be sensitive the nature of the small-scale vertical mixing.
Transcriptomic thermal plasticity underlying gonadal development in a turtle with ZZ/ZW sex chromosomes despite canalized genotypic sex determination

Abstract Understanding genome‐wide responses to environmental conditions during embryogenesis is essential for discerning the evolution of developmental plasticity and canalization, two processes generating phenotypic variation targeted by natural selection. Here, we present the first comparative trajectory analysis of matched transcriptomic developmental time series from two reptiles incubated under identical conditions, a turtle with a ZZ/ZW system of genotypic sex determination (GSD), Apalone spinifera, and a turtle with temperature‐dependent sex determination (TSD), Chrysemys picta. Results from our genome‐wide, hypervariate gene expression analysis of sexed embryos across five developmental stages revealed that substantial transcriptional plasticity in the developing gonads can persist for >145 Myr, long after the canalization of sex determination via the evolution of sex chromosomes, while some gene‐specific thermal sensitivity drifts or evolves anew. Such standing thermosensitivity represents an underappreciated evolutionary potential harbored by GSD species that may be co‐opted during future adaptive shifts in developmental programing, such as a GSD to TSD reversal, if favored by ecological conditions. Additionally, we identified novel candidate regulators of vertebrate sexual development in GSD reptiles, including sex‐determining candidate genes in a ZZ/ZW turtle.
Minimally Invasive Procedures, Perioperative Telemedicine, and Decreased Hospital Stays Following Covid-19 Surgical Restrictions: Spinal Surgery

The 2019 severe acute respiratory syndrome coronavirus 2 pandemic had devastating impacts on healthcare system operations. Disruption of this delicate system led to international healthcare challenges with new policy changes that affected all specialties, including the global spine surgery community. The pandemic disrupted normal spine surgery proceedings, restricting, and postponing elective procedures, which comprise a large proportion of spine surgeries. This disruption may have contributed to significant economic losses for providers and resulted in the prolonged impairment of patients who were forced to postpone their procedures. However, response to the pandemic precipitated new procedural guidelines and practices that prioritize health outcomes and satisfaction. These new changes and innovations are positioned to provide lasting economic and procedural impacts in favor of both providers and patients. Thus, the objective of our review is to explore how spinal surgical practices and post-op recovery changed following COVID-19 and highlight some lasting impacts the pandemic created for future patients.
W-Compound can be used as a Biomarker for Fetal Thyroid Function and a Potential Tool for Screening Congenital Hypothyroidism

Sulfoconjugation is the major pathway for thyroid hormone (TH) metabolism, converting T4 to inactive metabolites, T4S, rT3S, and T3S in fetus, via sulfotransferases (SULT) and type 3 deiodinase in gestation. Consistent with high production rate of T4S and rT3S, there are high serum sulfated iodothyronine analogs, including T4S, T3S, rT3S, and 3,3’-T2S (T2S), in ovine and human fetal and preterm infants. Fetal TH metabolic pathways predict T2S as the major TH metabolite in the fetus. Since maternal T2S appears to be quantitatively derived from fetal T3 (the active TH), the amount of T2S in the maternal compartment correlates with fetal thyroid function in sheep. In humans, maternal serum contains high levels of radioimmunoassayable T2S; however, it displays as a peak adjacent to but unidentical to synthetic T2S on HLPC and we named it the W-Compound. Levels of W-Compound increase during pregnancy and peak as high as 20-fold to that of nonpregnant women. Maternal serum levels of W-Compound significantly correlate with fetal T4 and W-compound concentrations but not maternal serum T4 in euthyroid or hyperthyroid women, showing a distinct difference between fetal and maternal in TH metabolism. Fetal T2S is actively transferred to the mother via placenta and the quantity of T2S or its metabolite (W-Compound) in maternal compartment reflects fetal thyroid function. Thus, maternal serum W-Compound may be a biomarker for monitoring fetal thyroid function in utero, although more investigations are needed to determine if it can be used as an alternative strategy for screening/managing congenital hypothyroidism due to dysregulated thyroid hormone metabolism.
Diffusion-induced structural changes in La/B-based multilayers for 6.7-nm radiation

Abstract. The thermal stability of La/B and LaN/B multilayers was investigated. The two multilayer systems were found to have comparable subångström period expansion upon annealing in the temperature range of 250°C to 400°C. For La/B multilayers, wide angle x-ray diffraction analysis revealed that the size of LaB6 crystallites present did not change significantly upon thermal treatment. Using grazing incidence x-ray reflectometry, strong change in the internal structure due to interdiffusion at the interfaces of La/B multilayers was observed after annealing. This, coupled to the unchanged crystallinity, suggested the growth of amorphous lanthanum boride interlayers. At wavelength reflectance, measurements showed that as-deposited LaN/B multilayers had an enhanced optical contrast compared with La/B. During thermal loading, the rate of diffusion-induced reflectance decrease in LaN/B multilayers was slower than in La/B. The enhanced thermal stability of LaN/B was attributed to the slower growth of LaN-B interfaces compared with La-B.
The reliability of [C ii] as an indicator of the star formation rate

The [C II] 157.74 mu m line is an important coolant for the neutral interstellar gas. Since [C II] is the brightest spectral line for most galaxies, it is a potentially powerful tracer of star formation activity. In this paper, we present a calibration of the star formation rate (SFR) as a function of the [C II] luminosity for a sample of 24 star-forming galaxies in the nearby Universe. This sample includes objects classified as H II regions or low-ionization nuclear emission-line regions, but omits all Seyfert galaxies with a significant contribution from the active galactic nucleus to the mid-infrared photometry. In order to calibrate the SFR against the line luminosity, we rely on both Galaxy Evolution Explorer far-ultraviolet data, which is an ideal tracer of the unobscured star formation, and MIPS 24 mu m, to probe the dust-enshrouded fraction of star formation. In the case of normal star-forming galaxies, the [C II] luminosity correlates well with the SFR. However, the extension of this relation to more quiescent (H alpha EW <= 10 angstrom) or ultraluminous galaxies should be handled with caution, since these objects show a non-linearity in the L-[C II]-to-L-FIR ratio as a function of L-FIR (and thus, their star formation activity). We provide two possible explanations for the origin of the tight correlation between the [C II] emission and the star formation activity on a global galaxy-scale. A first interpretation could be that the [C II] emission from photodissociation regions (PDRs) arises from the immediate surroundings of star-forming regions. Since PDRs are neutral regions of warm dense gas at the boundaries between H II regions and molecular clouds and they provide the bulk of [C II] emission in most galaxies, we believe that a more or less constant contribution from these outer layers of photon-dominated molecular clumps to the [C II] emission provides a straightforward explanation for this close link between the [C II] luminosity and SFR. Alternatively, we consider the possibility that the [C II] emission is associated with the cold interstellar medium, which advocates an indirect link with the star formation activity in a galaxy through the Schmidt law.
Aspects of pressure pulse lithotripter measurements

Although pressure pulse waves have been used as the standard treatment of kidney stones (ESWL) for the last 15 years, the relevance of their different physical parameters is not fully understood. The new approach of tissue treatment for pain reduction (ESWA, ESWT) raises even more questions. In 1998, the IEC document 61846 ‘‘Ultrasonic‐pressure pulse lithotripters—Characteristics of fields’’ was internationally accepted. It contains the descriptions of all the parameters which may be measured, as well as the different hydrophone types which may be used. Additional work was done, e.g., by the FDA and in the ‘‘German society for shockwave lithotripsy’’ (DGS) to define a standard set of pressure pulse data, measured according to the IEC standard. The standard parameters may be measured using different hydrophone types and using either (only) the positive parts of the waves or the complete wave, including rarefaction parts for the calculation of energy parameters. Choosing a hydrophone capable of serving the .
Interhemispheric Asymmetry and Annual Synchronization of the Ozone Quasi-biennial Oscillation

Abstract The quasi-biennial oscillation (QBO) in total column ozone has been examined at several tropical stations. The ozone QBO at Mauna Loa (19.5°N) was found to have a remarkable annual synchronization. Both positive and negative extremes in the deseasonalized ozone time series almost always occur between December and March. The annual cycle-QBO phase locking is much more pronounced in this ozone record than it is for the familiar QBO in the prevailing tropical stratospheric winds. This result is taken as evidence that the dynamical QBO acts to modulate a strong seasonal ozone transport from midlatitudes to the tropics. If this transport is connected with quasi-stationary planetary waves, then this interpretation offers an obvious explanation for the interhemispheric asymmetry in the ozone QBO that has been noted in many earlier studies.
What Do EURO-D Scores Capture? Disentangling Trait and State Variances in Depression Symptoms Across the Adult Life Span in Nine European Nations

The primary purposes of the present study were to determine (a) whether the EURO-D measures trait (i.e., time-invariant) versus state (i.e., time-variant) aspects of depression and (b) whether these aspects are stable across countries and ages. In five waves of the SHARE survey (a nationally representative Survey of Health, Ageing, and Retirement in Europe), we estimated trait-state-occasion models (TSO), including multiple-nation TSO, based on data from nine European nations over a 10-year period. Also, we used local structural equation modeling to test for the moderating effects of age on the TSO parameters. Our main findings were: (a) there were differences in the trait/state variances of depressive symptoms across nations. The amount of trait variance was above 60% for Belgium, Denmark, and France. It was between 50% and 60% for Austria, Germany, Sweden, and Switzerland, while it was below 50% for Italy and Spain. (b) The effects of trait and state were almost equally the source of variance for depression symptoms across ages, with a slight advantage for the effects of trait (56% of the variance). This trend showed substantial stability across the adult life course (from age 40 up to age 95).
Skolem difference mean labeling of H-graphs

A graph G(V,E) with p vertices and q edges is said to have Skolem Difference MeanÂ labeling if it is possible to label the vertices xIµV with distinct elements f(x) from 1,2,3â€¦p+q in such a way that the edge e=uv is labeled with Â if |f(u)-f(v)| is even andÂ Â if |f(u)-f(v)| is odd and the resulting edges get distinct labels from 1,2,3â€¦q. A graph that admits Skolem Difference Mean labeling is called Skolem Difference Mean graph.
Effect of oat β-glucan on gel properties and protein conformation of silver carp surimi.

BACKGROUND Polysaccharides are the most widely used as additives to enhance the quality of surimi gels. Oat β-glucan (OG), a functional polysaccharide, is known to affect the gelation characteristics of surimi. However, it has been rarely reported. Therefore, the effect of OG at different levels on gelling properties, protein conformation and microstructures of silver carp surimi gels were investigated. RESULTS An increase in the OG content from 0 to 1.0% significantly improved the hardness, springiness, chewiness, puncture properties, storage modulus, and loss modulus of surimi gels. Moreover, the incorporation of OG (0-1.0%) facilitated the unfolding of proteins, resulting in the conformational transformation from α-helix to β-sheet and β-turn. Consequently, surimi/OG gels displayed a denser network structure with smaller and more uniform voids. Furthermore, partial free water in the gel network was converted into immobile water, increasing the water-holding capacity (WHC). However, a further increase in the OG concentration (1.0-2.0%), resulted in a looser and more uneven network structure with large and numerous cavities. In addition, the whiteness of composite gels decreased with the content of OG. CONCLUSION The addition of 1.0% OG dramatically improved the gelation performance of silver carp surimi, providing a theoretical foundation for the exploitation and manufacture of functional surimi products. This article is protected by copyright. All rights reserved.
Effect of the population health inpatient Medicare Advantage pharmacist intervention on hospital readmissions: A quasi-experimental controlled study

BACKGROUND: The population health inpatient Medicare Advantage pharmacist (PHIMAP) intervention is a pharmacist-led, transitions-of-care intervention that aims to reduce hospital readmissions among Medicare Advantage beneficiaries. PHIMAP includes inpatient pharmacist participation in interdisciplinary rounds, admission and discharge medication reconciliation, pharmacy staff delivery of discharge medications to the bedside, personalized discharge medication lists and counseling, and communication with outpatient pharmacists through an electronic health record. OBJECTIVE: To evaluate the effect of the PHIMAP intervention on unplanned 30-day same-hospital readmissions among Medicare Advantage patients. METHODS: Those included were patients admitted to a large urban academic medical center between May 2018 and March 2020 who had a Medicare Advantage plan and were aged at least 18 years. A 2-group, quasi-experimental design was utilized. Control patients received the usual care, which included a best possible medication history and a postdischarge phone call. A multivariable logistic regression model was estimated to predict unplanned 30-day same-hospital readmissions. This study was a Hypothesis Evaluating Treatment Effectiveness study. RESULTS: In total, 884 patients were included. The majority were White (59.0%), non-Hispanic (87.7%), English speaking (90.5%), and older adults (median age, 75 years; interquartile range, 70-83 years). We detected no statistically significant association between the PHIMAP intervention and unplanned 30-day same-hospital readmissions (odds ratio [OR] = 0.91, 95% CI = 0.56-1.52). After adjusting for patient demographics and clinical covariates, significant predictors of 30-day readmissions included the number of emergency department/inpatient visits within 180 days prior to index admission (OR = 1.40, 95% CI = 1.11-1.77); discharge to a post–acute care facility, such as an inpatient rehabilitation facility, long-term acute care facility, or skilled nursing facility (OR = 1.69, 95% CI = 1.06-2.66); hospital length of stay in days (OR = 1.04, 95% CI=1.01-1.07); and the Agency for Healthcare Research and Quality Elixhauser Comorbidity Index score (OR = 1.01, 95% CI = 1.01-1.02). CONCLUSIONS: Significant predictors of readmissions among Medicare Advantage beneficiaries were consistent with greater illness severity, including a recent history of prior hospital utilization, a discharge to post–acute care facility (vs home), a longer length of hospital stay, and a higher comorbidity burden. Although we detected no statistically significant association between PHIMAP and unplanned 30-day same-hospital readmissions, differences in study group assignment based on the day of hospital discharge (weekend vs weekday) was a noted limitation of this study. Future studies of inpatient pharmacist-led interventions should plan to minimize the risk of selection bias due to differences in the time of patient discharge.
Acoustically driven flow in flexural plate wave devices: theory and experiment

In this paper a theoretical and experimental investigation of the acoustic streaming that occurs in the fluid near a silicon-based, micromachined flexural plate wave (FPW) device is presented. A method of incorporating source boundary condition effects, which have been neglected in the past, into streaming theory is outlined briefly. This modified streaming theory is then applied to the problem in which the acoustic source is a thin plate with flexural waves traversing it. The source boundary effect in that case has a profound influence on the streaming flow, which is allowed to slip at the surface of the plate. Theoretical now profiles with velocity maxima of over 500 μm/s agree well with those that are measured in FPW devices