Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure of 1‐(Arylselanyl)naphthalenes − Y Dependence in 1‐(p‐YC6H4Se)C10H7

The structures of 1-(arylselanyl)naphthalenes [1-(p-YC6H4Se)C10H7 (1), where Y = H (a), OMe (b), Me (c), Cl (d), Br (e), COOEt (f), and NO2 (g)] were determined. The structures of 1 were well classified using types A, B, and C, where the Se−CAr bond in 1 is placed almost perpendicular to the naphthyl plane in type A and is located on the plane in type B. The type C structure is intermediate between type A and type B. The structures of 1d−1f are demonstrated to be type A whereas that of 1b is type B by X-ray crystallographic analysis. The type B conformer is suggested to be favorable in solutions for 1a and 1c based on the NMR-spectroscopic data. The structure of 1g is assumed to be type A. These results show that the stable structure of 1 must be type A or type B, contrary to early observations of type C for 1,8-bis(alkyl- or arylchalcogeno)naphthalenes. Consequently, the structure of 1 changes dramatically depending on Y in the solid state. We propose that these structures can be explained by the electron affinities, together with the energies of LUMO and LUMO+1 of benzene, substituted benzenes, and naphthalene, which are the components of 1. In order to clarify the reason for the dramatic change in the structure of 1 with change in Y, ab initio MO calculations were performed on 1 and related compounds. The type A and type B conformations were optimized as stable molecules. Although 1a (type A) is predicted to be more stable than 1a (type B) by 1.3 kJ mol−1, the latter becomes more stable than the former by 8.4 kJ mol−1 if the solvent effects of chloroform are taken into account in the calculations, which was done by applying the IPCM method. The transition state between type A and type B in 1a is similar to type C, which must prevent the monotonical change in the structure of 1. Compound 1 would be in equilibrium between type A and type B in solutions. The results of the MO calculations on 1 suggest that type A is exclusive for 1g, and probably exclusive for 1f, and predominant for 1d and 1e, while type B is predominant for 1b. The type A and type B would be comparable for 1a and 1c.
Development of a Solid Supersaturable Micelle of Revaprazan for Improved Dissolution and Oral Bioavailability Using Box-Behnken Design

Purpose To enhance the oral bioavailability of revaprazan (RVP), a novel solid, supersaturable micelle (SSuM) was developed. Methods Surfactants and solid carriers were screened based on a solubility and a flowability test, respectively. Supersaturating agents, including Poloxamer 407 (P407), were screened. The SSuM was optimized using a Box-Behnken design with three independent variables, including Gelucire 44/14:Brij L4 (G44/BL4; X1) and the amounts of Florite PS-10 (FLO; X2) and Vivapur 105 (VP105; X3), and three response variables, ie, dissolution efficiency at 30 min (Y1), dissolution enhancing capacity (Y2), and Carr’s index (Y3). The solid state property was evaluated, and a dissolution test was conducted. RVP, Revanex®, solid micelle (P407-free from the composition of SSuM), and SSuM were orally administrated to rats (RVP 20 mg equivalent/kg) for in vivo pharmacokinetic study. Results G44 and BL4 showed great solubility, with a critical micelle concentration range of 119.2–333.0 μg/mL. P407 had an excellent supersaturating effect. FLO and VP105 were selected as solid carriers, with a critical solidifying ratio (g/mL) of 0.30 and 0.91, respectively. With optimized values of X1 (–0.41), X2 (0.31), and X3 (–0.78), RVP (200 mg)-containing SSuM consisting of G44 (253.8 mg), BL4 (106.2 mg), FLO (99.3 mg), VP105 (199.8 mg), and P407 (40 mg) was developed, resulting in Y1 (40.3%), Y2 (0.008), and Y3 (12.3%). RVP existed in an amorphous state in the optimized SSuM, and the SSuM formed a nanosized dispersion in the aqueous phase, with approximately 71.7% dissolution at 2 h. The optimized SSuM improved the relative bioavailability of RVP in rats by approximately 478%, 276%, and 161% compared to raw RVP, Revanex®, and solid micelle, respectively. Conclusion The optimized SSuM has great potential for the development of solidified formulations of poorly water-soluble drugs with improved oral absorption.
Can the Three-Dimensional Heads-Up Display Improve Ergonomics, Surgical Performance, and Ophthalmology Training Compared to Conventional Microscopy?

Purpose To explore ophthalmic surgeons’ opinions regarding three-dimensional heads-up display (3D HUD) use and investigate musculoskeletal (MSK) complaints among ophthalmologists. Methods Physicians were invited to complete an online questionnaire. Musculoskeletal complaints and data of the HUD system use were correlated with demographic information. We explored surgeons’ feedback on image quality, depth perception, and the educational value of 3D microscopy. Results In this study, the prevalence of self-reported MSK pain was 82.6% (n=132). The pain started after joining ophthalmology practice and significantly improves on weekends and vacations. We found that the pain intensity in non-HUD users is higher than in HUD users, but this correlation was not statistically significant. Sixty-one (84.7%) of HUD system users were satisfied with depth perception, and 27 (37.5%) reported improvement in peripheral acuity. Thirty-seven (51.4%) of the participants believed they perform surgeries better through HUD; this was why most participants (83.3%) recommended its use in surgical training. Conclusion Heads-up display use provides more comfortable sitting positions for surgeons, superior depth perception, and serves as a better educational tool. We believe that adopting this technology may help improve career longevity and productivity.
Large-Scale Fabrication of Ordered Nanoporous Alumina Films with Arbitrary Pore Intervals by Critical-Potential Anodization

Various ordered nanoporous alumina films with arbitrary pore intervals from 130 to 980 nm were fabricated on aluminum by a critical-potential anodization approach with sulfuric, phosphoric, oxalic, glycolic, tartaric, malic, and citric acid electrolytes under 70-450 V. The pore intervals of the porous alumina films were linearly proportional to applied potentials, with corresponding dominated territories to the electrolytes. In addition to pore interval, the self-ordering extent of pore arrangement was also improved with increasing anodizing potentials, leading to highly ordered porous alumina films at critical-high potentials. A cell separation phenomenon occurred for the films formed in sulfuric and glycolic acid solutions at the critical potentials, thus leading to the formation of highly ordered alumina nanotubule arrays. The critical-potential anodization in the other electrolytes produced self-organized porous alumina films with two-layered pore walls and pore bases. The basic principle for achieving porous alumina films with desired pore intervals is controlling the balance of the growth of barrier layer and the pore generation by adjusting the acidity, the concentration, and temperature of electrolytes. The porous alumina films formed in various electrolytes were transparent, and the transmittances of the films were inversely proportional to the applied potentials or the pore intervals.
Local and Travel-Associated Transmission of Tuberculosis at Central Western Border of Brazil, 2014–2017

International migrants are at heightened risk for tuberculosis (TB) disease. Intensified incarceration at international borders may compound population-wide TB risk. However, few studies have investigated the contributions of migration, local transmission, or prisons in driving incident TB at international borders. We conducted prospective population-based genomic surveillance in 3 cities along Brazil’s central western border from 2014–2017. Although most isolates (89/132; 67%) fell within genomic transmission clusters, genetically unique isolates disproportionately occurred among participants with recent international travel (17/42; 40.5%), suggesting that both local transmission and migration contribute to incident TB. Isolates from 40 participants with and 76 without an incarceration history clustered together throughout a maximum-likelihood phylogeny, indicating the close interrelatedness of prison and community epidemics. Our findings highlight the need for ongoing surveillance to control continued introductions of TB and reduce the disproportionate burden of TB in prisons at Brazil’s international borders.
Fitness Cost Evolution of Natural Plasmids of Staphylococcus aureus

Plasmids are major agents in the spread of antibiotic resistance genes among bacteria. How plasmids and their hosts coevolve to reduce the fitness cost associated with plasmid carriage when bacteria grow in an antibiotic-free environment is not well understood. ABSTRACT Plasmids have largely contributed to the spread of antimicrobial resistance genes among Staphylococcus strains. Knowledge about the fitness cost that plasmids confer on clinical staphylococcal isolates and the coevolutionary dynamics that drive plasmid maintenance is still scarce. In this study, we aimed to analyze the initial fitness cost of plasmids in the bacterial pathogen Staphylococcus aureus and the plasmid-host adaptations that occur over time. For that, we first designed a CRISPR (clustered regularly interspaced palindromic repeats)-based tool that enables the removal of native S. aureus plasmids and then transferred three different plasmids isolated from clinical S. aureus strains to the same-background clinical cured strain. One of the plasmids, pUR2940, obtained from a livestock-associated methicillin-resistant S. aureus (LA-MRSA) ST398 strain, imposed a significant fitness cost on both its native and the new host. Experimental evolution in a nonselective medium resulted in a high rate pUR2940 loss and selected for clones with an alleviated fitness cost in which compensatory adaptation occurred via deletion of a 12.8-kb plasmid fragment, contained between two ISSau10 insertion sequences and harboring several antimicrobial resistance genes. Overall, our results describe the relevance of plasmid-borne insertion sequences in plasmid rearrangement and maintenance and suggest the potential benefits of reducing the use of antibiotics both in animal and clinical settings for the loss of clinical multidrug resistance plasmids. IMPORTANCE Plasmids are major agents in the spread of antibiotic resistance genes among bacteria. How plasmids and their hosts coevolve to reduce the fitness cost associated with plasmid carriage when bacteria grow in an antibiotic-free environment is not well understood. Here, we investigated the cost and the genetic adaptations that occur during evolution in the absence of antibiotics when the bacterial pathogen Staphylococcus aureus acquires a new plasmid. Our results show the occurrence, at the end of evolution, of plasmid rearrangements mediated by insertion sequences that lead to the loss of antimicrobial resistance genes from the plasmid and an alleviated fitness cost. Our results thus highlight the probable benefits of reducing the use of antibiotics in management programs for the selection of S. aureus clones carrying plasmids that no longer confer resistance.
Gender gap in risk factor control of coronary patients far from closing: results from the European Society of Cardiology EUROASPIRE V registry.

AIMS This study aims to provide an overview on contemporary gender differences in the risk factor control of coronary heart disease (CHD) patients. METHODS AND RESULTS Analyses were based on the cross-sectional ESC (European Society of Cardiology) EORP (EurObservational Research Programme) EUROASPIRE V (European Survey of Cardiovascular Disease Prevention and Diabetes) survey including data on CHD patients across 27 European countries. Men and women between 18 and 80 years old, hospitalized for a first or recurrent coronary event were included in the study. Data were available for 8261 patients of which 25.8% women. Overall, women had a worse risk factor control compared with men. Whereas women were more likely to be non-smokers (79.3% vs. 87.2%; P < 0.001), they were less likely to reach recommended levels of physical activity (36.8% vs. 27.5%; P < 0.001), and they were less likely to be non-obese (65.1% vs. 54.3%; P < 0.001). There is indication that risk factors such as smoking behaviour and obesity differed depending on country income level. No gender differences could be observed in blood pressure on target (P > 0.05). Moreover, a lower proportion of women reached low-density lipoprotein cholesterol (LDL-C) target levels (31.4% vs. 22.1%; P < 0.001), and they were less likely to reach glycated haemoglobin (HbA1c) targets if having self-reported diabetes (56.7% vs. 48.6%; P < 0.001). CONCLUSION The risk factor control of CHD women is substantial worse compared with men despite little gender differences in cardiovascular medication intake. Further actions are needed to increase the awareness of the worse risk factor control in female CHD patients.
Modified Jessner's Solution Combined With Trichloroacetic Acid 20% Versus Glycolic Acid 70% Combined With Trichloroacetic Acid 20% in the Treatment of Melasma

BACKGROUND Melasma is an acquired challenging pigmentary skin problem, which commonly affects the face. A wide range of therapeutic modalities is available, yet none is satisfactory. OBJECTIVE To compare efficacy and safety of trichloroacetic acid (TCA) 20% peeling with either modified Jessner's solution (MJs) or with glycolic acid (GA) 70% peeling in the treatment of melasma. PATIENTS AND METHODS Thirty adult Egyptian women with melasma were recruited in the study. After cleansing the face, MJs was applied on one side of the face and GA 70% on the other side. Then, TCA 20% was applied in one uniform coat on both sides of the face. Assessment of the clinical response was guided by calculating the melasma area, severity index (MASI), modified MASI, and hemi-MASI scores before and after the end of treatment. RESULTS Both combinations showed significant reduction in MASI, modified MASI, and hemi-MASI scores (p value = .000, for each). Moreover, the hemi-MASI score after MJs and TCA20% showed a significant decrease compared with GA70% and TCA20% (p value = .013). CONCLUSION Both modalities are successful, safe options for treating melasma. Moreover, combining MJs with TCA 20% is more efficacious.
Nodular Fasciitis With Malignant Morphology and a COL6A2–USP6 Fusion: A Case Report (of a 10-Year-old Boy)

Nodular fasciitis is usually a benign lesion genetically characterized by ubiquitin-specific protease 6 (USP6) rearrangements. We present a case of a 10-year-old boy with a 1.5-week history of a painless mass on the right chest wall, which was excised. A histomorphologically malignant tumor with pronounced pleomorphism, atypical mitotic figures, and a myoid immunophenotype was observed. The methylation profile was consistent with nodular fasciitis and fluorescence in situ hybridization confirmed USP6 rearrangement. Using Archer Fusion Plex (Sarcoma Panel) and RNA sequencing, a collagen, type VI, alpha 2 (COL6A2)–USP6 gene fusion was subsequently identified. Furthermore, DNA clustering analysis also showed a match with nodular fasciitis. During the follow-up of 22 months, no recurrence or metastasis occurred. In conclusion, we describe a clinically benign, histomorphologically malignant mesenchymal neoplasm with a myoid immunophenotype, and a genetic and epigenetic profile consistent with nodular fasciitis. In such cases, molecular analysis is a useful adjunct to avoid unnecessary overtreatment.
Synthesis of Monodisperse Gold Nanoparticles Stabilized by Gemini Surfactant in Reverse Micelles

Gold nanoparticles were prepared by the reduction of HAuCl4 using NaBH4 as reducing agent in a water‐in‐oil reverse micelles system, in which gemini surfactant 2‐hydroxy‐1, 3‐bis(octadecyldimethylammonium) propane dibromide (18‐3(OH)‐18) was used as stabilizer. The results of TEM and AFM show that the gold nanoparticles have a narrow size distribution. The UV‐vis absorption spectra reveal that the gemini surfactant 18-3(OH)-18 can stabilize the gold nanoparticles for at least two months.
Cucurbitacin I (JSI‐124)‐dependent inhibition of STAT3 permanently suppresses the pro‐carcinogenic effects of active breast cancer‐associated fibroblasts

Active cancer‐associated fibroblasts (CAFs), which constitute the most preponderant cell type in breast tumors, contribute actively to all aspects of cancer progression, stimulate recurrence, and restrain drug sensitivity. In the present study, we tested the effect of the selective JAK/STAT3 inhibitor cucurbitacin I (JSI‐124) on active breast CAFs. We have shown that JSI‐124 at non‐cytotoxic concentration (20 nM) can inhibit the IL‐6/STAT3/NF‐κB positive feedback loop in breast myofibroblasts, which enabled persistent inactivation of these cells. Interestingly, JSI‐124 treatment suppressed the paracrine promotion of the epithelial‐to‐mesenchymal transition (EMT) process and the pro‐migratory/‐invasive and ‐proliferative effects of CAFs on breast cancer cells in vitro. Similarly, JSI‐124 inhibited the capacity of CAF cells in promoting tumor growth, EMT, stemness as well as angiogenesis in orthotopic humanized breast cancer tumors. Together, these findings indicate that JSI‐124‐dependent inhibition of STAT3 could be of great therapeutic value for the treatment of breast cancer through targeting cancer cells as well as their growth supportive stromal fibroblasts and blood vessels. This could pave the path to developing a precise CAF‐targeted anticancer therapy.
Honest signaling in academic publishing

Academic journals provide a key quality-control mechanism in science. Yet, information asymmetries and conflicts of interests incentivize scientists to deceive journals about the quality of their research. How can honesty be ensured, despite incentives for deception? Here, we address this question by applying the theory of honest signaling to the publication process. Our models demonstrate that several mechanisms can ensure honest journal submission, including differential benefits, differential costs, and costs to resubmitting rejected papers. Without submission costs, scientists benefit from submitting all papers to high-ranking journals, unless papers can only be submitted a limited number of times. Counterintuitively, our analysis implies that inefficiencies in academic publishing (e.g., arbitrary formatting requirements, long review times) can serve a function by disincentivizing scientists from submitting low-quality work to high-ranking journals. Our models provide simple, powerful tools for understanding how to promote honest paper submission in academic publishing.
Association between short-term ambient air pollution exposure and depression outpatient visits in cold seasons: a time-series analysis in northwestern China

ABSTRACT Depression is known to be one of the most common mental disorders raising global concerns. However, evidence regarding the association between short-term air pollution exposure and risk of development of depression is limited. The aim of this was to assess the relationship between short-term ambient air pollution exposure and depression in outpatient visits in Xi’an, a northwestern Chinese metropolis. Data for air pollutants including particulate matter (PM10), sulfur dioxide (SO2), and nitrogen dioxide (NO2) levels from October 1, 2010 to December 31, 2013 and number of daily depression outpatient visits (92,387 in total) were collected. A time-series quasi-Poisson regression model was adopted to determine the association between short-term air pollutant concentrations and frequency of outpatient visits for depression with different lag models. Consequently, 10 μg/m3 increase of SO2 and NO2 levels corresponded to significant elevation in number of outpatient-visits for depression on concurrent days (lag 0), and this relationship appeared stronger in cool seasons (October to March). However, the association of PM10 was only significant in males aged 30–50 at lag 0. Evidence indicated that short-term exposure to ambient air pollutants especially in cool seasons might be associated with increased risk of outpatient visits for depression.
Hippocampal-Dependent Cognitive Dysfunction following Repeated Diffuse Rotational Brain Injury in Male and Female Mice

Cognitive dysfunction is a common, often long-term complaint following acquired traumatic brain injury (TBI). Cognitive deficits suggest dysfunction in hippocampal circuits. The goal of the studies described here is to phenotype in both male and female mice the hippocampal-dependent learning and memory deficits resulting from TBI sustained by the Closed-Head Impact Model of Engineered Rotational Acceleration (CHIMERA) device—a model that delivers both a contact–concussion injury as well as unrestrained rotational head movement. Mice sustained either sham procedures or four injuries (0.7 J, 24-h intervals). Spatial learning and memory skills assessed in the Morris water maze (MWM) approximately 3 weeks following injuries were significantly impaired by brain injuries; however, slower swimming speeds and poor performance on visible platform trials suggest that measurement of cognitive impairment with this test is confounded by injury-induced motor and/or visual impairments. A separate experiment confirmed hippocampal-dependent cognitive deficits with trace fear conditioning (TFC), a behavioral test less dependent on motor and visual function. Male mice had greater injury-induced deficits on both the MWM and TFC tests than female mice. Pathologically, the injury was characterized by white matter damage as observed by silver staining and glial fibrillary acidic protein (astrogliosis) in the optic tracts, with milder damage seen in the corpus callosum, and fimbria and brainstem (cerebral peduncles) of some animals. No changes in the density of GABAergic parvalbumin-expressing cells in the hippocampus, amygdala, or parietal cortex were found. This experiment confirmed significant sexually dimorphic cognitive impairments following a repeated, diffuse brain injury.
Moderators of response to child-based and parent-based child anxiety treatment: a machine learning-based analysis.

BACKGROUND Identifying moderators of response to treatment for childhood anxiety can inform clinical decision-making and improve overall treatment efficacy. We examined moderators of response to child-based cognitive-behavioral therapy (CBT) and parent-based SPACE (Supportive Parenting for Anxious Childhood Emotions) in a recent randomized clinical trial. METHODS We applied a machine learning approach to identify moderators of treatment response to CBT versus SPACE, in a clinical trial of 124 children with primary anxiety disorders. We tested the clinical benefit of prescribing treatment based on the identified moderators by comparing outcomes for children randomly assigned to their optimal and nonoptimal treatment conditions. We further applied machine learning to explore relations between moderators and shed light on how they interact to predict outcomes. Potential moderators included demographic, socioemotional, parenting, and biological variables. We examined moderation separately for child-reported, parent-reported, and independent-evaluator-reported outcomes. RESULTS Parent-reported outcomes were moderated by parent negativity and child oxytocin levels. Child-reported outcomes were moderated by baseline anxiety, parent negativity, and parent oxytocin levels. Independent-evaluator-reported outcomes were moderated by baseline anxiety. Children assigned to their optimal treatment condition had significantly greater reduction in anxiety symptoms, compared with children assigned to their nonoptimal treatment. Significant interactions emerged between the identified moderators. CONCLUSIONS Our findings represent an important step toward optimizing treatment selection and increasing treatment efficacy.