Miracle-dz/UniFAR-FTUs huggingface dataset:
Achiral Molecular Recognition of Substituted Aniline Position Isomers by Crown Ether Type Chiral Stationary Phase

To understand the selectivity of the crown ether type chiral stationary phase (CSP), the retention selectivity for aniline and the positional isomers of substituted anilines were studied. In various substituted isomers, except nitroaniline, a remarkable decrease of retention due to steric hindrance was observed for the 2-substituted isomer. To determine the detailed molecular recognition mechanism, quantum chemical calculations were performed for the aggregates between the crown ether and the anilines. The results suggested that the 20-Crown-6, which includes a phenyl-substituted 1,1′-binaphthyl moiety, interacts with alkyl and aryl amines in an unconventional form different from the proposed one for 18-Crown-6.
Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility

New methods for the estimation of the octanol/water partition coefficient (Kow) and aqueous solubility (Ws) at ambient temperature are presented. The property values are estimated by using a three-level group-contribution estimation approach requiring only molecular structural information. The primary level uses contributions from simple first-order groups that allow for the description of a wide variety of organic compounds, whereas the higher levels (second- and third-order groups) involve polyfunctional and structural groups that provide more information about molecular fragments whose description through first-order groups is not possible. The group-contribution values were calculated by linear regression analysis using a data set of 9560 values for Kow and 2087 values for Ws. The data set included compounds ranging from C3 to C70, including large and heretocyclic compounds. Compared to other currently used group-contribution methods, the new methods make significant improvements in accuracy with loga.
Omega-3 Polyunsaturated Fatty Acids and the Intestinal Epithelium—A Review

Epithelial cells (enterocytes) form part of the intestinal barrier, the largest human interface between the internal and external environments, and responsible for maintaining regulated intestinal absorption and immunological control. Under inflammatory conditions, the intestinal barrier and its component enterocytes become inflamed, leading to changes in barrier histology, permeability, and chemical mediator production. Omega-3 (ω-3) polyunsaturated fatty acids (PUFAs) can influence the inflammatory state of a range of cell types, including endothelial cells, monocytes, and macrophages. This review aims to assess the current literature detailing the effects of ω-3 PUFAs on epithelial cells. Marine-derived ω-3 PUFAs, eicosapentaenoic acid and docosahexaenoic acid, as well as plant-derived alpha-linolenic acid, are incorporated into intestinal epithelial cell membranes, prevent changes to epithelial permeability, inhibit the production of pro-inflammatory cytokines and eicosanoids and induce the production of anti-inflammatory eicosanoids and docosanoids. Altered inflammatory markers have been attributed to changes in activity and/or expression of proteins involved in inflammatory signalling including nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB), peroxisome proliferator activated receptor (PPAR) α and γ, G-protein coupled receptor (GPR) 120 and cyclooxygenase (COX)-2. Effective doses for each ω-3 PUFA are difficult to determine due to inconsistencies in dose and time of exposure between different in vitro models and between in vivo and in vitro models. Further research is needed to determine the anti-inflammatory potential of less-studied ω-3 PUFAs, including docosapentaenoic acid and stearidonic acid.
From Spaceflight to Mars g-Levels: Adaptive Response of A. Thaliana Seedlings in a Reduced Gravity Environment Is Enhanced by Red-Light Photostimulation

The response of plants to the spaceflight environment and microgravity is still not well understood, although research has increased in this area. Even less is known about plants’ response to partial or reduced gravity levels. In the absence of the directional cues provided by the gravity vector, the plant is especially perceptive to other cues such as light. Here, we investigate the response of Arabidopsis thaliana 6-day-old seedlings to microgravity and the Mars partial gravity level during spaceflight, as well as the effects of red-light photostimulation by determining meristematic cell growth and proliferation. These experiments involve microscopic techniques together with transcriptomic studies. We demonstrate that microgravity and partial gravity trigger differential responses. The microgravity environment activates hormonal routes responsible for proliferation/growth and upregulates plastid/mitochondrial-encoded transcripts, even in the dark. In contrast, the Mars gravity level inhibits these routes and activates responses to stress factors to restore cell growth parameters only when red photostimulation is provided. This response is accompanied by upregulation of numerous transcription factors such as the environmental acclimation-related WRKY-domain family. In the long term, these discoveries can be applied in the design of bioregenerative life support systems and space farming.
Modified ultrafiltration reduces postoperative blood loss and transfusions in adult cardiac surgery: a meta-analysis of randomized controlled trials.

OBJECTIVES Cardiopulmonary bypass in cardiac surgery has been associated with several deleterious effects including haemodilution and systemic inflammation. Modified ultrafiltration (MUF) has been well established in paediatric cardiac surgery in counteracting postperfusion syndrome. However, MUF is less commonly used in adult cardiac surgery. In this meta-analysis, we compared clinical outcomes in adult patients who underwent cardiopulmonary bypass with and without MUF. METHODS Electronic searches were performed using Pubmed, Ovid Medline, EMBASE and the Cochrane Library until April 2020. Selection criteria were randomized studies of adult cardiac surgery patients comparing MUF versus no MUF. Primary outcomes were postoperative mortality, haematocrit, blood transfusion, chest tube drainage, duration of intensive care unit (ICU) stay and duration of mechanical ventilation. RESULTS Thirteen randomized controlled trials were included, comprising 626 patients in the MUF group, and 610 patients in the control (no-MUF) group. There was a significantly improved postoperative haematocrit [mean difference 2.70, 95% confidence interval (CI) 0.68-4.73, P = 0.009], lower chest tube drainage (mean difference -105 ml, 95% CI -202 to -7 ml, P = 0.032), lower postoperative blood transfusion rate (mean difference -0.73 units, 95% CI -0.98 to -0.47 units, P < 0.0001) and shorter duration of ICU stay (mean difference -0.13 days, 95% CI -0.27 to -0.00 days, P = 0.048) in the MUF group. There was no difference in ventilation time (mean difference -0.47 h, 95% CI -2.05 to 1.12 h, P = 0.56) or mortality rates (odds ratio 0.62, 95% CI 0.28-1.33, P = 0.22). There were no reported complications associated with MUF. CONCLUSIONS MUF is a safe and feasible option in adult cardiac patients, with significant benefits including improved postoperative haematocrit, as well as reduced postoperative chest tube bleeding, transfusion requirements and duration of ICU stay.
Anxiety, depression and cognitive emotion regulation strategies in Chinese nurses during the COVID‐19 outbreak

Abstract Aims To explore the association between cognitive emotion regulation strategies and anxiety and depression among nurses during the COVID‐19 outbreak. Background Nurses play a vital role in responding to the COVID‐19 outbreak, but many of them suffer from psychological problems due to the excessive workload and stress. Understanding the correlation between cognitive emotion regulation strategies and anxiety and depression will promote targeted psychosocial interventions for these affected nurses. Methods This cross‐sectional study of 586 nurses was conducted in Eastern China. Participants completed online questionnaires that investigated anxiety, depression and cognitive emotion regulation strategies. Results The prevalence of nurses' anxiety and depression was 27.6% and 32.8%, respectively. Lower self‐blame, rumination and catastrophizing, as well as greater acceptance and positive refocusing, were related to fewer symptoms of anxiety or depression. Conclusion The cognitive emotion regulation strategies of acceptance and positive refocusing contribute to reducing anxiety or depression. These strategies should be considered when implementing psychotherapeutic interventions to improve nurses' adverse emotional symptoms. Implications for Nursing Management This study highlights the need to assess cognitive emotion regulation strategies use in screening for anxiety and depression. Nurse managers should develop psychosocial interventions including appropriate strategies to help nurses with adverse emotions during a pandemic.
Breaking Barriers to Healthcare Access: A Multilevel Analysis of Individual- and Community-Level Factors Affecting Women’s Access to Healthcare Services in Benin

Background: In low-income countries such as Benin, most people have poor access to healthcare services. There is scarcity of evidence about barriers to accessing healthcare services in Benin. Therefore, we examined the magnitude of the problem of access to healthcare services and its associated factors. Methods: We utilized data from the 2017–2018 Benin Demographic and Health Survey (n = 15,928). We examined the associations between the demographic and socioeconomic characteristics of women using multilevel logistic regression. The outcome variable for the study was problem of access to healthcare service. Adjusted odds ratios (AORs) with 95% confidence intervals (95% CI) were estimated. Results: Overall, 60.4% of surveyed women had problems in accessing healthcare services. Partner’s education (AOR = 0.70; 95% CI; 0.55–0.89), economic status (AOR = 0.59; 95% CI; 0.47–0.73), marital status (AOR = 0.44; 95% CI; 0.39–0.51), and parity (AOR = 1.85; 95% CI; 1.45–2.35) were significant individual-level factors associated with problem of access to healthcare. Region (AOR = 5.24; 95% CI; 3.18–8.64) and community literacy level (AOR = 0.69; 95% CI; 0.51–0.94) were the main community-level risk factors. Conclusions: Enhancing husband education through adult education programs, economic empowerment of women, enhancing national education coverage, and providing priority for unmarried and multipara women need to be considered. Additionally, there is the need to ensure equity-based access to healthcare services across regions.
Changes in the Impacts of Topographic Factors, Soil Texture, and Cropping Systems on Topsoil Chemical Properties in the Mountainous Areas of the Subtropical Monsoon Region from 2007 to 2017: A Case Study in Hefeng, China

Understanding the spatial pattern of soil chemical properties (SCPs) together with topological factors and soil management practices is essential for land management. This study examines the spatial changes in soil chemical properties and their impact on China’s subtropical mountainous areas. In 2007 and 2017, 290 and 200 soil samples, respectively, were collected in Hefeng County, a mountainous county in central China. We used descriptive statistics and geostatistical methods, including ANOVA, semivariance, Moran’s I, and fractal dimensions, to analyze the characteristics and spatial autocorrelation changes in soil organic matter (OM), available phosphorus (AP), available potassium (AK), and pH value from 2007 to 2017. We explored the relationship between each SCP and the relationship between SCPs with topographic parameters, soil texture, and cropping systems. The results show that the mean value of soil OM, AP, AK, and pH in Hefeng increased from 2007 to 2017. The spatial variation and spatial dependency of each SCP in 2007, excluding AP and AK in 2007, were higher than in 2017. The soil in areas with high topographic relief, profile curvature, and planform curvature had less AP, AK, and pH. Soil at higher elevation had lower OM (r = −0.197, p < 0.01; r = −0.334, p < 0.01) and AP (r = −0.043, p < 0.05; r = −0.121, p < 0.05) and higher AK (r = −0.305, p < 0.01; r = 0.408, p < 0.01) in 2007 and 2017. Soil OM and AK in 2007 were significantly (p < 0.05) correlated with soil texture (p < 0.05). In contrast, oil AP and soil pH in 2007 and all SCPs in 2017 were poorly correlated with soil texture. The cropping systems played an important role in affecting all SCPs in 2007 (p < 0.01), while they only significantly affected AK in 2017 (p < 0.05). Our findings demonstrate that both topological factors, that is, the changes in cropping management and the changes in acid rain, impact soil chemical properties. The local government should place more focus on reducing soil acid amounts, soil AP content, and soil erosion by improving water conservancy facilities.
Spatial variability of selected carbon, nitrogen, and phosphorus parameters on acid and calcareous rangeland soils

Abstract The magnitude of C, N, and P seasonal or long‐term variability in rangelands is difficult to assess because of intrinsic soil heterogeneity even in seemingly uniform areas. A need exists, therefore, to determine the minimum number of samples necessary so significant changes in C, N and P can be assessed where minimal confounding from soil types and vegetation exist. To achieve this end, laboratory and field studies of selected C, N, and P parameters were conducted to compare variability among six transect lines, radiating from a central point. Samples were taken along each transect line every 3 m to a distance of 15 m. Parameters measured were: total organic C (OC), total Kjeldahl N (TKN), NH4‐N, NO3‐N, NaHCO3‐extractable inorganic P (NaHP), and total organic P (TPo). Two rangeland soils, a moderately acid Ascalon sandy loam, and a calcareous Haverson loam, were sampled at two depths to assess spatial differences. Results indicated that under the experimental conditions, OC, TKN and TPo would req.
The Mutation Spectrum of Maturity Onset Diabetes of the Young (MODY)-Associated Genes among Western Siberia Patients

Maturity onset diabetes of the young (MODY) is a congenital form of diabetes characterized by onset at a young age and a primary defect in pancreatic-β-cell function. Currently, 14 subtypes of MODY are known, and each is associated with mutations in a specific gene: HNF4A, GCK, HNF1A, PDX1, HNF1B, NEUROD1, KLF11, CEL, PAX4, INS, BLK, KCNJ11, ABCC8, and APPL1. The most common subtypes of MODY are associated with mutations in the genes GCK, HNF1A, HNF4A, and HNF1B. Among them, up to 70% of cases are caused by mutations in GCK and HNF1A. Here, an analysis of 14 MODY genes was performed in 178 patients with a MODY phenotype in Western Siberia. Multiplex ligation-dependent probe amplification analysis of DNA samples from 50 randomly selected patients without detectable mutations did not reveal large rearrangements in the MODY genes. In 38 patients (37% males) among the 178 subjects, mutations were identified in HNF4A, GCK, HNF1A, and ABCC8. We identified novel potentially causative mutations p.Lys142*, Leu146Val, Ala173Glnfs*30, Val181Asp, Gly261Ala, IVS7 c.864 −1G>T, Cys371*, and Glu443Lys in GCK and Ser6Arg, IVS 2 c.526 +1 G>T, IVS3 c.713 +2 T>A, and Arg238Lys in HNF1A.
Discovery of Natural Inhibitors of Cholinesterases from Hydrangea: In Vitro and In Silico Approaches

Alzheimer’s disease (AD) is a neurodegenerative disease conceptualized as a clinical-biological neurodegenerative construct where amyloid-beta pathophysiology is supposed to play a role. The loss of cognitive functions is mostly characterized by the rapid hydrolysis of acetylcholine by cholinesterases including acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Moreover, both enzymes are responsible for non-catalytic actions such as interacting with amyloid β peptide (Aβ) which further leads to promote senile plaque formation. In searching for a natural cholinesterase inhibitor, the present study focused on two isocoumarines from hydrangea, thunberginol C (TC) and hydrangenol 8-O-glucoside pentaacetate (HGP). Hydrangea-derived compounds were demonstrated to act as dual inhibitors of both AChE and BChE. Furthermore, the compounds exerted selective and non-competitive mode of inhibition via hydrophobic interaction with peripheral anionic site (PAS) of the enzymes. Overall results demonstrated that these natural hydrangea-derived compounds acted as selective dual inhibitors of AChE and BChE, which provides the possibility of potential source of new type of anti-cholinesterases with non-competitive binding property with PAS.
Development and Verification of Long-Range Atmospheric Radon-222 Transport Model

A three-dimensional Eulerian atmospheric long-range transport model of 222Rn and 210Pb coupled with meteorological model MM5 was developed. The transport model includes advection, diffusion and removal processes in a horizontal scale of several thousand kilometers. Performance of the developed model was evaluated with measured data of surface 222Rn concentration and surface 210Pb deposition. The refinements of calculation conditions and input data were also done with respect to the following points: 1) the sensitivity of spatial distribution of 222Rn exhalation and 2) the accuracy of spatial distribution of precipitation. The model reasonably calculated the surface 222Rn concentration at two solitary islands in Pacific Ocean. Introducing a realistic spatial distribution of 222Rn exhalation rate, the calculated surface 222Rn concentrations showed good agreement with measured concentration. The calculation of 210Pb deposition was in quite good agreement with measurement if realistic precipitation distribution was used. These results show that the developed model can realistically calculate atmospheric transport of 222Rn and 210Pb in a synoptic scale.
Fecal Microbiota Transplant from Human to Mice Gives Insights into the Role of the Gut Microbiota in Non-Alcoholic Fatty Liver Disease (NAFLD)

Non-alcoholic fatty liver diseases (NAFLD) are associated with changes in the composition and metabolic activities of the gut microbiota. However, the causal role played by the gut microbiota in individual susceptibility to NAFLD and particularly at its early stage is still unclear. In this context, we transplanted the microbiota from a patient with fatty liver (NAFL) and from a healthy individual to two groups of mice. We first showed that the microbiota composition in recipient mice resembled the microbiota composition of their respective human donor. Following administration of a high-fructose, high-fat diet, mice that received the human NAFL microbiota (NAFLR) gained more weight and had a higher liver triglycerides level and higher plasma LDL cholesterol than mice that received the human healthy microbiota (HR). Metabolomic analyses revealed that it was associated with lower and higher plasma levels of glycine and 3-Indolepropionic acid in NAFLR mice, respectively. Moreover, several bacterial genera and OTUs were identified as differently represented in the NAFLR and HR microbiota and therefore potentially responsible for the different phenotypes observed. Altogether, our results confirm that the gut bacteria play a role in obesity and steatosis development and that targeting the gut microbiota may be a preventive or therapeutic strategy in NAFLD management.
Influence on Forgiveness, Character Strengths and Satisfaction with Life of a Short Mindfulness Intervention via a Spanish Smartphone Application

Mindfulness-based interventions (MBI) are a recognized effective psychological practice characterized by attention control, awareness, acceptance, non-reactivity, and non-judgmental thinking obtained through the practice of meditation. They have been shown to be useful in reducing stress and enhancing well-being in different contexts. In this research, the effectiveness of an MBI was evaluated on variables that can promote successful job performance such as mindfulness trait, positive and negative affect, forgiveness, personality strengths and satisfaction with life. The intervention was carried out through a smartphone application called “Aire Fresco” (Fresh Air) during 14 days in the middle of the quarantine produced by the Covid-19 pandemic. The study sample was composed of 164 Spanish people who were distributed in two groups: control group and experimental group, which were evaluated before and after the intervention. The MANCOVA performed showed an overall positive effect of the intervention on the variables evaluated. The different ANCOVAs carried out showed that the intervention was beneficial in increasing mindfulness trait, reducing negative affect or increasing life satisfaction, among others. Our study is, as far as we know, the first to demonstrate the effectiveness of a brief intervention in mindfulness conducted using a smartphone application in Spanish.
Cost‐effectiveness in surgery: concepts of cost‐utility analysis explained

Economic evaluations are increasingly becoming part of the surgical evidence base. With health and research guidelines emphasizing both clinical and economic benefits, surgeons will need to consider the impact of economic evaluations in the future. It seems reasonable that surgical costs in the public healthcare sector should be justified by the benefits that clinical interventions offer. Thus, it is vital to understand the methodological differences, reported outcomes and limitations of economic evaluations pertinent to surgical practice as well. As terminology and concepts can be unfamiliar to surgeons, understanding results from these studies can seem difficult. This article aims to inform surgical readers of the processes involved in performing economic evaluations to determine and compare the cost‐effectiveness of treatments. The various types of economic evaluations, their uses, design characteristics, model parameters, interpretation of outputs, uncertainty analyses and notable limitations are considered. Through a hypothetical clinical example that compares costs and effects of surgical versus medical treatment for cancer, key concepts in economic evaluations are considered.