Miracle-dz/UniFAR-FTUs huggingface dataset:
Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method

Explicit solvent interactions can significantly alter the physical and chemical properties of noble metal (e.g., gold and silver) nanoclusters. In order to compute these solvent interactions at a reasonable computational cost, a quantum mechanical (QM)/molecular mechanics (MM) approach, where the metal nanocluster is treated with full QM and the water molecules are treated with a MM force field, can be used. However, classical MM force fields were typically parameterized using molecules containing main group elements as the reference. The accuracy of noble metal–solvent interactions obtained with these force fields therefore remains unpredictable. The effective fragment potential (EFP) force field, designed to model explicitly solvated systems, represents an attractive method to simulate solvated noble metal nanoclusters because it is derived from first principles and contains few or no fitted parameters, depending on implementation. At the density functional theory-optimized geometries, good correlation is obtained between the nanocluster–water interaction energies computed with EFP and those computed with the reference coupled cluster singles, doubles, and perturbative triples method. It is shown that the EFP method gives qualitatively accurate interaction energies at medium–large intermolecular distances for various molecular configurations. In order to achieve higher quantitative accuracy, the first solvation shell should be treated with full QM, if possible. EFP is therefore a promising method for the QM modeling of explicitly solvated silver and gold nanoclusters.
Expression of Carboxypeptidase X M14 Family Member 2 Accelerates the Progression of Hepatocellular Carcinoma via Regulation of the gp130/JAK2/Stat1 Pathway

Background Carboxypeptidase X, M14 family member 2 (CPXM2) has been reported to be involved with several human malignancies. However, the impact of CPXM2 on human hepatocellular carcinoma (HCC) tumorigenesis has not been studied. Materials and Methods Using immunohistochemistry, the detailed CPXM2 expression patterns were examined in HCC cell lines and tissues. Additionally, a hepatic stellate cell line overexpressing CPXM2 and an HCC CPXM2-knockdown cell line were established by lipofection of an expression plasmid or short hairpin RNA, respectively. The transfection efficiencies were confirmed by reverse transcription-quantitative PCR, Western blotting and immunofluorescence. Moreover, Western blotting was conducted to determine the phosphorylation levels of the tyrosine kinase 2 (JAK2)/signal transducer and activator of transcription 3 (Stat1) pathway. Furthermore, gp130-specific hairpin RNA was used to knockdown gp130 expression in hepatic stellate cells overexpressing CPXM2. The malignant phenotype of cultured HCC cells was assessed by a Cell Counting Kit-8 (CCK8) assay, plate cloning assay, Matrigel invasion assay and wound-healing assay in vitro. Results It was demonstrated that CPXM2 was upregulated in HCC, and its upregulation predicted a poor prognosis. Besides, the upregulation of CPXM2 markedly enhanced the metastatic potential of HCC via the gp130/JAK2/Stat1 signaling pathway in vitro. Conclusion In summary, this evidence suggests a positive role for CPXM2 in HCC progression via modulation of the gp130/JAK2/Stat1 signaling pathway in HCC.
Protective Effects of Melatonin on Spinal Cord Injury

Spinal cord injury causes neuron nerve fiber loss. The aim of this study was to investigate the neuroprotective, inflammatory and angiogenetic effects of melatonin on rat spinal cord injury (SCI). For spinal cord injury, a standard weight reduction method was used that caused moderate severity of injury (100 g / cm force) at T10 Melatonin (10 mg/kg intraperitoneally ) was administered for 10 days after trauma. Each group consisted of 10 animals. of these, six were used for biochemical and four were used for th e evaluation of histological analysis. Spinal cord samples were taken for histological examination or determination of malondiald ehyde (MDA) and glutathione (GSH) levels, myeloperoxidase (MPO) activity. Spinal cord injury and melatonin treated group were compared. Melatonin administration in spinal cord injury increased the activity of glial cells in the radial and funicular cells and epen dymal cells and increased the activity of glial cells and also showed a positive ef fect on inflammation and vascular endothelial cells in s ynaptic connections in the nerve fibers undergoing spinal injury endothelial degeneration It is thought that it can regulate the degenerative ef fect which is caused by both the inflammatory effect and the angiogenic effect which will have a positive effect on the neural connection.
Astragalus Polysaccharide Promotes Adriamycin-Induced Apoptosis in Gastric Cancer Cells

Purpose Astragalus polysaccharide (APS), a common Chinese herbal compound extracted from Astragalus membranaceus, has been proposed to increase the tumour response of and stabilize chemotherapy drugs while reducing their toxicity. Here, we examined the effects of APS on apoptosis in gastric cancer (GC) cells in the presence or absence of adriamycin (0.1 µg/mL). Methods GC cells cultured in the presence or absence of adriamycin (0.1 µg/mL) were administered APS (50–200 µg/mL) for 24–72 h and subjected to an MTT assay to examine cell viability. Active caspase-3 expression and DNA fragmentation were assessed to evaluate apoptosis, and real-time PCR was used to analyse the expression levels of multidrug resistance (MDR1) genes and tumour suppressor genes. Western blot analysis was applied to detect cleaved caspase-3 and phosphorylated AMPK (p-AMPK). Results Cellular viability was profoundly reduced by APS, and GC cell apoptosis was strongly increased by APS in a time- and dose-dependent manner; these changes may be linked to an increase in p-AMPK levels because the AMPK inhibitor compound C blocked the effects of APS. Similarly, adriamycin-induced decreases in cellular viability and apoptosis of GC cells were enhanced by APS administration. The expression of tumour suppressor genes (SEMA3F, P21WAF1/CIP1, FBXW7), but not of MDR1, was increased by APS compared to the control, and p-AMPK levels were lower in adriamycin-resistant GC cells than in either adriamycin-sensitive GC cells or an immortalized human gastric epithelial cell line. Conclusion APS induces apoptosis independently and strengthens the proapoptotic effect of adriamycin on GC cells, suggesting that APS may act as a chemotherapeutic sensitizer.
The potential of reuterin produced by Lactobacillus reuteri as a broad spectrum preservative in food

Abstract: Reuterin is an antimicrobial compound that consists of hydrated, non-hydrated, and dimeric forms of 3-hydroxypropionaldehyde (3-HPA). It is produced and excreted by the food grade lactic acid bacterium Lactobacillus reuteri and it is thought to play a pivotal role in the persistence and activity of this bacterium in the gastro-intestinal tract and food fermentation. Reuterin can be produced out of glycerol in relatively large amounts, is active against prokaryotic and eukaryotic organisms, and is resistant to proteases and lipases. Therefore reuterin has a high potential as a broad spectrum food preservative. However, before reuterin can be applied as a preservative, additional functionality and toxicology studies have to be performed.
Effect of Diquafosol Ophthalmic Solution on Airflow-Induced Ocular Surface Disorder in Diabetic Rats

Purpose To examine the effect of 3% diquafosol ophthalmic solution (DQS) on ocular surface disorders in diabetic model rats maintained in a continuous airflow condition. Methods Goto–Kakizaki (GK) rats, a spontaneous model of type 2 diabetes, were exposed to constant airflow for 8 weeks. After the establishment of the animal model in this environment, DQS or saline was instilled six times a day into GK rat eyes for 6 weeks. Schirmer’s test was performed before and after 6-week instillations. Corneal fluorescein staining was scored at 2-, 4-, and 6-week instillations. Touch thresholds for the cornea were also determined using a Cochet–Bonnet esthesiometer before and after 6-week instillations. Results The mean Schirmer’s test score after instillation of DQS was twice higher than that recorded for saline alone. DQS significantly decreased corneal staining scores at 4- and 6-week instillations. No changes in touch thresholds were observed before and after 6-week instillations. Conclusion These results suggest that DQS improves corneal epithelial damage by stimulating tear secretion without influencing corneal sensation in diabetic keratopathy. Thus, DQS may have potential for treatment of diabetic patients with dry eye.
Performance of Comprehensive Risk Adjustment for the Prediction of In-Hospital Events Using Administrative Healthcare Data: The Queralt Indices

Background Accurate risk adjustment is crucial for healthcare management and benchmarking. Purpose We aimed to compare the performance of classic comorbidity functions (Charlson’s and Elixhauser’s), of the All Patients Refined Diagnosis Related Groups (APR-DRG), and of the Queralt Indices, a family of novel, comprehensive comorbidity indices for the prediction of key clinical outcomes in hospitalized patients. Material and Methods We conducted an observational, retrospective cohort study using administrative healthcare data from 156,459 hospital discharges in Catalonia (Spain) during 2018. Study outcomes were in-hospital death, long hospital stay, and intensive care unit (ICU) stay. We evaluated the performance of the following indices: Charlson’s and Elixhauser’s functions, Queralt’s Index for secondary hospital discharge diagnoses (Queralt DxS), the overall Queralt’s Index, which includes pre-existing comorbidities, in-hospital complications, and principal discharge diagnosis (Queralt Dx), and the APR-DRG. Discriminative ability was evaluated using the area under the curve (AUC), and measures of goodness of fit were also computed. Subgroup analyses were conducted by principal discharge diagnosis, by age, and type of admission. Results Queralt DxS provided relevant risk adjustment information in a larger number of patients compared to Charlson’s and Elixhauser’s functions, and outperformed both for the prediction of the 3 study outcomes. Queralt Dx also outperformed Charlson’s and Elixhauser’s indices, and yielded superior predictive ability and goodness of fit compared to APR-DRG (AUC for in-hospital death 0.95 for Queralt Dx, 0.77–0.93 for all other indices; for ICU stay 0.84 for Queralt Dx, 0.73–0.83 for all other indices). The performance of Queralt DxS was at least as good as that of the APR-DRG in most principal discharge diagnosis subgroups. Conclusion Our findings suggest that risk adjustment should go beyond pre-existing comorbidities and include principal discharge diagnoses and in-hospital complications. Validation of comprehensive risk adjustment tools such as the Queralt indices in other settings is needed.
Evaluation of Two Different Anterior Vitrectomies for Fluid Misdirection Syndrome Secondary to Cataract Surgery Combined with Goniosynechialysis

Purpose To evaluate two different approaches of anterior vitrectomy combined with hyaloidotomy, zonulectomy, and iridectomy (VHZI) for fluid misdirection syndrome (FMS) secondary to phacoemulsification with intraocular lens implantation combined with goniosynechialysis (phaco-IOL-GSL). Methods Nine patients with FMS who developed after a phaco-IOL-GSL procedure, were retrospectively studied from May 2015 to February 2018. They were treated with VHZI, in which 5 cases underwent local anterior vitrectomy via anterior chamber approach, and the others underwent comprehensive vitrectomy via pars plana approach. Main outcome measures were pre- and postoperative intraocular pressure (IOP), number of antiglaucoma medications, and relapse rate. Results Incidence of FMS secondary to phaco-IOL-GSL was 1.4% (9 in 652 eyes), which was promptly resolved in all affected cases. VHZI via anterior chamber approach resulted in a significant decrease in the mean IOP from 40.2 ± 9.7 mm Hg at presentation to 15.2 ± 4.8 mm Hg postoperatively (P=0.01). The median number of antiglaucoma medications reduced from 3 to 2 (P=0.066). Meanwhile, VHZI via pars plana approach also resulted in the reduction of the mean IOP values from 26.0 ± 5.7 mm Hg at presentation to 15.2 ± 3.3 mm Hg postoperatively (P=0.092). The median number of antiglaucoma medications also reduced from 3.5 to 1.5 (P=0.059). Relapse rate of the treatment through pars plana approach (0%, 0/4) was much lower than that through anterior chamber approach (40%, 2/5), although the difference was not statistically significant (P=0.444). Conclusions FMS is a rare but severe complication secondary to phaco-IOL-GSL. Compared to VHZI with local anterior vitrectomy via anterior chamber approach, VHZI with comprehensive anterior vitrectomy via pars plana approach might be a more effective procedure to treat FMS. The study has been registered in Contact ClinicalTrials.gov PRS Identifier: NCT04172857.
PREVENTING CHRONIC DISEASE

Introduction The objective of this study was to describe how the relationship between waist circumference and incident coronary heart disease (CHD) is influenced by individual and neighborhood factors in the REasons for Geographic and Racial Differences in Stroke (REGARDS) Study. Methods REGARDS is a cohort study of 30,239 US adults. The primary exposure was sex-specific quartiles of waist circumference. Individual covariates included sociodemographic characteristics, health status, health behavior, and usual source of care. Neighborhood (ie, zip code–level) covariates included access to primary care, poverty, rurality, and racial segregation. The main outcome was incident CHD from baseline (2003) through 2017. We used descriptive statistics, Kaplan–Meier curves, and Cox proportional hazard models to analyze the overall sample and race–sex subgroups. Results During the study period, 23,042 study participants had 1,499 CHD events. We found a higher risk of incident CHD in the upper quartile of waist circumference compared with the first quartile in all 4 race–sex subgroups except African American men, among whom we found no relationship between waist circumference and incident CHD. Covariates did not attenuate these relationships. Conclusion In all groups except African American men, waist circumference in the highest quartile was associated with increased risk of incident CHD. Individual and neighborhood factors did not influence the relationship between waist circumference and development of CHD but differentially influenced incident CHD among race–sex subgroups. The opinions expressed by authors contributing to this journal do not necessarily reflect the opinions of the U.S. Department of Health and Human Services, the Public Health Service, the Centers for Disease Control and Prevention, or the authors’ affiliated institutions. This publication is in the public domain and is therefore without copyright. All text from this work may be reprinted freely. Use of these materials should be properly cited. www.cdc. gov/pcd/issues/2022/21_0195. htm • Centers for Disease Control and Prevention 1
Binary-level data dependence analysis of hot execution regions using abstract interpretation at runtime

With the widespread of multicore systems, automatic parallelization becomes more pronounced, particularly for legacy programs, where the source code is not generally available. An essential operation in any parallelization system is detecting data dependence among parallelization candidate instructions. Conducting dependence analysis at the binary-level is more challenging than that at the source-level due to the much lower semantics of the binary code. In this paper, we consider using the elaborate ‘static’ analysis of abstract interpretation, for the first time, at runtime for data dependence detection. Specifically, our system interprets instructions at a hot region, while at the same time, collect programs semantics for seen program points, thereby conducting abstract interpretation analysis dynamically. The analysis is guaranteed to be correct as long as execution does not exit the region prematurely. Moreover, successive hot region re-entries will resume previous analysis, albeit much faster in case no major change in the program semantics. Such approach provides for more rigorous analysis than other simple dynamic analysis which would typically miss parallelization opportunities. The proposed approach also does not require any hardware support, availability of the source code, as well as any code re-compilation. To study the performance and accuracy of our approach, we have extended the Padrone dynamic code modification framework, and conduct an initial study on a set of PolyBench kernels and selected programs from SPEC CPU. Experimental results show accurate dependence detection with low overhead.
Routinely MUAC screening for severe acute malnutrition should consider the gender and age group bias in the Ethiopian non-emergency context

Early identification of children <5 years with severe acute malnutrition (SAM) is a high priority to reduce child mortality and improved health outcomes. Current WHO guidelines for community screening for SAM recommend a Mid-Upper-Arm Circumference (MUAC) of less than 115 mm to identify children with SAM, but this cut-off does not identify a significant number of children with a weight-for-height Z-score <-3. To establish new specific MUAC cut-offs, pooled data was obtained for 25,755 children from 49 SMART recent surveys in Ethiopia (2016–2019). Sensitivity, proportion of false positive, and areas under receiver-operator characteristic curves (AUC) were calculated. MUAC below 115mm alone identified 55% of children with SAM identified with both methodologies. MUAC was worse in identifying older children (21%), those from a pastoral region (42%) and boys (41%). Using current WHO cut-offs, the sensitivity (Se) of MUAC below 115mm to identify the children severly malnourished screened through Weight-for-height below-3 was 16%. Analysing the ROC curve and Youden Index, Se and Specificity (Sp) were maximal at a MUAC < 133 mm cut-off to identify SAM (respectively Se 61.1%, Sp 81.4%). However, given the high proportion of false-positive children, according to gender, region and age groups, a cut-off around 125 mm to screen SAM could be the optimal one. In Ethiopia, implementation of a MUAC-only screening program for the identification of severe acute malnutrition with the actual cut-off of 115 mm would be unethical as it will lead to many children remaining undiagnosed and untreated. In addition, future study on implementation challenge on screening children with a higher cut-off or gender/age sensitive ones should be assessed with the collection of mortality and morbidity data to ensure that the most in need are being taking care of.
Performance of risk prediction scores for cardiovascular mortality in older persons: External validation of the SCORE OP and appraisal

Background European guidelines recommend the use of the Systematic COronary Risk Evaluation (SCORE) to assess 10-year risk of fatal cardiovascular events in people aged 40 to 65. The SCORE Older Persons (SCORE OP, 5-year and 10-year versions) was recently developed for people aged 65 or older. We assessed the performance of these risk scores in predicting fatal cardiovascular events in older persons in Berlin. Methods and findings Data from the Berlin Initiative Study (BIS), a prospective, population-based study of older persons recruited from a German public health insurance company database were used. 1,657 participants aged 70 or older without reported previous myocardial infarction were included. We assessed calibration by comparing predicted risks to observed (for 5-year versions, 5y) or projected (for 10-year versions) probabilities. During follow-up (median: 4.8 years), 118 cardiovascular deaths occurred. The calibration assessment of the SCORE OP-H 5y and SCORE OP-L 5y equations revealed 2.1- and 1.5-fold overestimation. Comparing 10-year versions, the SCORE OP showed better discrimination ability compared to the SCORE (C-indices of around 0.80 compared to 0.72) and the SCORE for high-risk regions showed the best calibration (chi-square = 29.68). The SCORE OP overestimated the true risk; 519 and 677 events were predicted using the low-risk and high-risk region SCORE OP equations compared to 397 to 399 events projected based on BIS follow-up data (predicted/actual ratios of 1.3 and 1.7). Conclusions Given the low transportability of the SCORE OP observed in our population, we caution against its use in routine clinical practice until further information is available to avoid possible overtreatment among older persons in Berlin.
Regression of Peritubular Capillaries Coincides with Angiogenesis and Renal Cyst Growth in Experimental Polycystic Kidney Disease

Background/Aim The natural history of the renal microvasculature changes in PKD is not known. The aim of this study was to test the hypothesis that angiogenesis is coupled with kidney cyst expansion, and the loss of peritubular capillary networks precedes the onset of interstitial fibrosis. Methods The renal microvasculature (RECA-1 and CD34) was evaluated in groups of Lewis polycystic kidney (LPK) rats and juvenile cystic kidney (jck) mice during the early, mid and late stage of disease. In addition, LPK rats and jck mice received sirolimus to determine if the reduction in renal cyst growth is in part mediated by the suppression of angiogenesis. Results In LPK rats, the loss of peritubular capillaries occurred in early-stage disease and paralleled cyst formation whereas in jck mice it was delayed to the mid stage. In both models, vasa recta were displaced by growing cysts and regressed in LPK rats with disease progression but lengthened in jck mice. Cortical and medullary capillary neoangiogenesis occurred during the early stage in both models and persisted with progression. Treatment with sirolimus reduced cyst enlargement but did not alter the progression of renal microvasculature changes in either model. Conclusion Regression of peritubular capillaries and disruption of vasa recta occur in parallel with angiogenesis and the progressive enlargement of kidney cysts. These data suggest that the regrowth of peritubular capillaries together with inhibition of angiogenesis are potential strategies to be considered in the treatment of PKD.
Color Space Transformation-Based Algorithm for Evaluation of Thermochromic Behavior of Cholesteric Liquid Crystals Using Polarized Light Microscopy

Cholesteryl ester liquid crystals exhibit thermochromic properties related to the existence of a twisted nematic phase. When used in applications such as thermal mapping, a color change is often monitored by video cameras. Thus, quantitative methods to evaluate thermochromic behavior (e.g., blue-start, red-start, red-end, color play and bandwidth) from video analysis are desirable. However, obtaining quantitative color measurements from digital images remains a significant technical challenge, especially for highly reflective samples such as liquid crystals (for which ultraviolet–visible (UV–vis) reflectance spectroscopy is typically used). We developed a method to determine thermochromic properties from videos of liquid crystal cooling under polarized light microscopy. We relate observed color transitions to quantifiable changes in the cumulative color difference in the International Commission on Illumination (CIE) L*a*b* color space and validate this method with UV–vis reflectance spectroscopy. The measured thermochromic behavior and associated measurement uncertainties (coefficient of variations) were comparable to UV–vis reflectance measurements.