bluuebunny/crossref_metadata_2025_split huggingface dataset:
Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations
Authors: Leyva‐Parra Luis , Pino‐Rios Ricardo , Inostroza Diego , Solà Miquel , Alonso Mercedes , Tiznado William 
Published: November 2023

AbstractNowadays, an active research topic is the connection between Clar's rule, aromaticity, and magnetic properties of polycyclic benzenoid hydrocarbons. In the present work, we employ a meticulous magnetically induced current density analysis to define the net current flowing through any cyclic circuit, connecting it to aromaticity based on the ring current concept. Our investigation reveals that the analyzed polycyclic systems display a prominent global ring current, contrasting with subdued semi‐local and local ring currents. These patterns align with Clar's aromatic π‐sextets only in cases where migrating π‐sextet structures are invoked. The results of this study will enrich our comprehension of aromaticity and magnetic behavior in such systems, offering significant insights into coexisting ring current circuits in these systems.
Human bocavirus 1 coinfection is associated with decreased cytokine expression in the rhinovirus‐induced first wheezing episode in children
Authors: Hurme Pekka , Sahla Reetta , Rückert Beate , Vahlberg Tero , Turunen Riitta , Vuorinen Tytti , Akdis Mübeccel , Söderlund‐Venermo Maria , Akdis Cezmi , Jartti Tuomas 
Published: November 2023

AbstractBackgroundRhinovirus (RV)‐induced first wheezing episodes in children are associated with a markedly increased risk of asthma. Previous studies have suggested that human bocavirus 1 (HBoV1) may modify RV‐induced immune responses in young children. We investigated cytokine profiles of sole RV‐ and dual RV‐HBoV1‐induced first wheezing episodes, and their association with severity and prognosis.MethodsFifty‐two children infected with only RV and nine children infected with dual RV‐HBoV1, aged 3–23 months, with severe first wheezing episodes were recruited. At acute illness and 2 weeks later, peripheral blood mononuclear cells were isolated, and stimulated with anti‐CD3/anti‐CD28 in vitro. Multiplex ELISA was used to quantitatively identify 56 different cytokines at both study points. Patients were prospectively followed for 4 years.ResultsThe mean age of the children was 14.3 months, and 30% were sensitized. During the acute illness, the adjusted analyses revealed a decrease in the expression of IL‐1b, MIP‐1b, Regulated upon activation, normal T cell expressed and presumably secreted (CCL5), TNF‐a, TARC, and ENA‐78 in the RV‐HBoV1 group compared with the RV group. In the convalescence phase, the RV‐HBoV1 group was characterized by decreased expression of Fractalkine, MCP‐3, and IL‐8 compared to the RV group. Furthermore, the hospitalization time was associated with the virus group and cytokine response (interaction p < 0.05), signifying that increased levels of epidermal growth factor and MIP‐1b were related with a shorter duration of hospitalization in the RV‐HBoV1 coinfection group but not in the RV group.ConclusionsDifferent cytokine response profiles were detected between the RV and the RV‐HBoV1 groups. Our results show the idea that RV‐induced immune responses may be suppressed by HBoV1.
Ligand 1H NMR Chemical Shifts as Accurate Reporters for Protein‐Ligand Binding Interfaces in Solution**
Authors: Platzer Gerald , Ptaszek Aleksandra L. , Böttcher Jark , Fuchs Julian E. , Geist Leonhard , Braun Daniel , McConnell Darryl B. , Konrat Robert , Sánchez‐Murcia Pedro A. , Mayer Moriz 
Published: November 2023

AbstractThe availability of high‐resolution 3D structural information is crucial for investigating guest‐host systems across a wide range of fields. In the context of drug discovery, the information is routinely used to establish and validate structure‐activity relationships, grow initial hits from screening campaigns, and to guide molecular docking. For the generation of protein‐ligand complex structural information, X‐ray crystallography is the experimental method of choice, however, with limited information on protein flexibility. An experimentally verified structural model of the binding interface in the native solution‐state would support medicinal chemists in their molecular design decisions. Here we demonstrate that protein‐bound ligand 1H NMR chemical shifts are highly sensitive and accurate probes for the immediate chemical environment of protein‐ligand interfaces. By comparing the experimental ligand 1H chemical shift values with those computed from the X‐ray structure using quantum mechanics methodology, we identify significant disagreements for parts of the ligand between the two experimental techniques. We show that quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) ensembles can be used to refine initial X‐ray co‐crystal structures resulting in a better agreement with experimental 1H ligand chemical shift values. Overall, our findings highlight the usefulness of ligand 1H NMR chemical shift information in combination with a QM/MM MD workflow for generating protein‐ligand ensembles that accurately reproduce solution structural data.
Perspective on the interfacial engineering for electrocatalytic N2 to NH3 conversion from catalysts to systems
Authors: Choe Seokwoo , Kim Nayun , Jang Youn Jeong 
Published: November 2023

AbstractAmmonia (NH3) has received significant attention due to its increasing demand as a key commodity for industrial chemical production, a green fuel, and a hydrogen (H2) carrier. Electrochemical nitrogen (N2) reduction reaction (ENRR) emerges as the most attractive pathway to produce NH3. The process utilizes H2O as a proton source under mild temperature and pressure, which can reduce CO2 emissions and energy input compared to the traditional Haber‐Bosch process. However, ENRR is severely insufficient for practical applications due to its kinetically sluggish steps compared to its competitive hydrogen evolution reaction. Also, the imbalanced reactant concentrations of N2 and H2O, resulting from the low N2 solubility, and oppositely, free H2O accessibility toward catalysts, cause the ineffective three‐phase‐boundary that acts as active sites for ENRR. To overcome these challenges, it is essential to perform interfacial engineering for each part of the catalyst and reaction environment. In this perspective, recent advances in interfacial engineering are examined and critically reviewed, and further research directions are proposed to develop ENRR significantly. The sections cover catalytic active site modification, hydrophobic/hydrophilic control, electrolyte engineering, and system design. The insights and prospects in this perspective will be effective for developing ENRR in a scientific and practical manner.
The suppression of a selfish genetic element increases a male's mating success in a fly
Authors: Lyth Sophie , Betancourt Andrea J. , Price Tom A. R. , Verspoor Rudi L. 
Published: November 2023

AbstractX chromosome meiotic drive (XCMD) kills Y‐bearing sperm during spermatogenesis, leading to the biased transmission of the selfish X chromosome. Despite this strong transmission, some natural XCMD systems remain at low and stable frequencies, rather than rapidly spreading through populations. The reason may be that male carriers can have reduced fitness, as they lose half of their sperm, only produce daughters, and may carry deleterious alleles associated with XCMD. Thus, females may benefit from avoiding mating with male carriers, yielding a further reduction in fitness. Genetic suppressors of XCMD, which block the killing of Y sperm and restore fair Mendelian inheritance, are also common and could prevent the spread of XCMD. However, whether suppressed males are as fit as a wild‐type male remains an open question, as the effect that genetic suppressors may have on a male's mating success is rarely considered. Here, we investigate the mating ability of XCMD males and suppressed XCMD males in comparison to wild‐type males in the fruit fly Drosophila subobscura, where drive remains at a stable frequency of 20% in wild populations where it occurs. We use both competitive and non‐competitive mating trials to evaluate male mating success in this system. We found no evidence that unsuppressed XCMD males were discriminated against. Remarkably, however, their suppressed XCMD counterparts had a higher male mating success compared to wild‐type controls. Unsuppressed XCMD males suffered 12% lower offspring production in comparison to wild‐type males. This cost appears too weak to counter the transmission advantage of XCMD, and thus the factors preventing the spread of XCMD remain unclear.
Effect of environmental drivers of fish assemblage and diversity patterns in temporal scale in Mongra Reservoir: A case study from one of the tributaries of Mahanadi Basin, Central India
Authors: Das Sarita Kumari , Talagunda Srinivasan Nagesh , Sarang Niranjan , Das Sudhir Kumar , Thangapalam Jawahar Abraham , Canciyal Johnson , Panda Kamalesh 
Published: November 2023

AbstractInfluence of seasonal variations in environmental parameters on fish assemblage and species diversity patterns was studied in a tropical reservoir of Central India during March 2021 to February 2022. A total of 41 species belonging to 7 orders, 15 families and 29 genera were recorded with highest diversity during post‐monsoon season compared to the pre‐monsoon season and monsoon season. The fish abundance similarity between the monsoon and post‐monsoon reached a maximum of 89%. Seasonal variations in the mean species abundance, Simpson dominance index, Shannon diversity index, Pielou's evenness index and Margalef's richness index were determined. One‐way ANOVA revealed a significant difference (P < 0.05) at the temporal scale. There was a significant seasonal difference in species abundance (P = 0.0006) and evenness index (P = 0.02) among the diversity indices. During the study period, three ‘vulnerable’ species, three ‘near threatened’ species and two ‘endangered’ species were caught. Carnivore dominance was evident throughout the year in the trophic guild of fishes. The Pearson correlation test revealed that water pH, dissolved oxygen, sediment organic carbon and clay percentage were positively correlated to all four diversity indices. Simpson and Margalef species richness diversity indices were positively correlated to sediment pH. Fish abundance was positively associated with sediment pH, silt, phosphorus and nitrogen content. Canonical correspondence analysis was used to investigate the relationships between fish assemblages and environmental conditions. Among the 19 physicochemical parameters, nine (dissolved oxygen, total dissolved solids, conductivity, transparency, hardness, phosphate and chlorophyll‐a, sediment nitrogen and phosphorus) characteristics were shown to be statistically significant (P < 0.05) in determining fish diversity. Dissolved oxygen, total dissolved solids, conductivity, transparency, hardness, phosphate and chlorophyll‐a of water and sediment nitrogen and phosphorus qualities were the key factors for the species abundance. The reservoir boasts a diverse fish population that allows multi‐species fishing and generates revenue for numerous local fishers. Fish habitats should be protected in order to maintain diversity and long‐term ecological benefits.
Difluorocarbene in Cycloadditions and Annulations for the Synthesis of gem‐Difluorocarbocycles and gem‐Difluoroheterocycles
Authors: Xu Jiaxi , Sun Simin 
Published: November 2023

AbstractDifluorocarbene is a simple, readily prepared, and versatile difluorinated one‐carbon synthon. It can be applied as both the difluoromethylating reagent in the carbene insertion and the difluoromethylenating reagent in various cycloadditions and annulations. This concept article provides an account of applications of difluorocarbene in cycloadditions and annulations for synthesis of gem‐difluorocarbocycles and gem‐difluoroheterocycles. The synthesized gem‐difluorocarbocycles include 2,2‐difluorobicyclo[1.1.1]pentanes, 4,4‐/5,5‐difluoro‐cyclopentenes, 2,2‐difluorocyclopentanones, and 5,5‐difluorocyclopent‐2‐enones via tandem [2+1] cycloaddition and ring‐expansion or [4+1] annulations. The prepared gem‐difluoroheterocycles involve 2,2‐/3,3‐difluoro‐2,3‐dihydrofurans, 2,2‐difluoro‐2,3‐dihydrobenzofurans, 2,2‐difluoro‐2,3‐dihydrobenzothiophenes, 2,2‐difluorobenzofuran‐3(2H)‐ones, 2,2‐difluorobenzothiophen‐3(2H)‐ones, 2,2‐difluoro‐2,3‐dihydrothieno[2,3‐b]pyridines, 2,2‐difluorothieno[2,3‐b]pyridine‐3(2H)‐ones, 5,5‐difluorooxazolines and thiazolines, and spirocyclic 2,2‐difluorobenzo[d][1,3]aza/phosphaborol‐1‐ium‐3‐yliums via [4+1] annulations, 1,1‐difluoro‐1,4,5,9b‐tetrahydro‐2H‐[1,2]diazeto[4,1‐a]isoquinolines and 1,1‐difluoro‐1,4,5,9b‐tetrahydro‐2H‐[1,2]diazeto[1,4‐a]pyrrolo[2,1‐c]pyrazines via [3+1] annulation, 1,1‐difluoro‐1,9a‐dihydropyrido[2,1‐c][1,4]thiazines and 3,3‐difluorobenzo[e][1,4,2]oxaza/phosphaborinin‐4‐ium‐2‐uides via [5+1] annulations, 9,9‐difluoro‐8‐azabicyclo[5.2.0]nona‐2,4,6‐trienes via [8+1] annulation, 4,4‐difluorooxazolidines and 3,3‐difluoropyrrolidines via [2+2+1] annulations. Difluorocarbene generated from different readily available precursors proceeds these cycloadditions and annulations well. The substrate scopes, proposed mechanisms, selected product examples and their applications are discussed.
Upcycling imperfect broccoli and carrots into healthy snacks using an innovative 3D food printing approach
Authors: Ahmadzadeh Safoura , Clary Taylor , Rosales Alex , Ubeyitogullari Ali 
Published: November 2023

AbstractVegetables are healthy foods with nutritional benefits; however, nearly one‐third of the world's vegetables are lost each year, and some of the losses happen due to the imperfect shape of the vegetables. In this study, imperfect vegetables (i.e., broccoli and carrots) were upcycled into freeze‐dried powders to improve their shelf‐life before they were formed into food inks for 3D printing. The rheology of the food inks, color analysis of the uncooked and cooked designs, and texture analysis of the cooked designs were determined. The inks with 50% and 75% vegetables provided the best printability and shape fidelity. 3D printing at these conditions retained a volume comparable to the digital file (14.4 and 14.3 cm3 vs. 14.6 cm3, respectively). The control, a wheat flour‐based formulation, showed the lowest level of stability after 3D printing. The viscosity results showed that all the food inks displayed shear‐thinning behavior, with broccoli having the greatest effect on viscosity. There was a significant color difference between uncooked and cooked samples, as well as between different formulations. The hardness of the baked 3D‐printed samples was affected by the type and content of vegetable powders, where carrot‐based snacks were notably harder than snacks containing broccoli. Overall, the results show that 3D food printing can be potentially used to reduce the loss and waste of imperfect vegetables.
Extent of thyroidectomy and paratracheal lymph node dissection in total pharyngolaryngectomy for pyriform sinus cancer, and recurrence, survival, and postoperative hypoparathyroidism: A multicenter retrospective study
Authors: Ariizumi Yosuke , Hanai Nobuhiro , Asakage Takahiro , Seto Akira , Tomioka Toshifumi , Miyabe Junji , Kessoku Hisashi , Mukaigawa Takashi , Omura Go , Teshima Masanori , Nishikawa Daisuke , Saito Yuki , Asada Yukinori , Fujisawa Takuo , Makino Takuma , Nishino Hiroshi , Sano Daisuke , Nakahira Mitsuhiko , Tokashiki Kunihiko , Uemura Hirokazu , Ueda Tsutomu , Sakai Akihiro , Masuda Muneyuki , Tsujikawa Takahiro , Hiei Yusuke , Nishio Naoki , Matsui Hidetoshi , Kiyota Naomi , Homma Akihiro 
Published: November 2023

AbstractBackgroundTotal pharyngolaryngectomy (TPL) is standard treatment for hypopharyngeal cancer. However, extensive thyroidectomy and paratracheal nodal dissection (PTND) can cause hypoparathyroidism. We sought to determine the optimum extent of resection.MethodsWe analyzed the clinicopathological information of 161 pyriform sinus cancer patients undergoing TPL from 25 Japanese institutions. Rates of recurrence and risk factors for hypoparathyroidism, as well as incidence of pathological contralateral level VI nodal metastasis and stomal recurrence, were investigated.ResultsThe extent of thyroidectomy and nodal dissection were not independent risk factors for recurrence. Incidences of contralateral level VI nodal involvement and stomal recurrence were 1.8% and 1.2%, respectively. Patients undergoing hemithyroidectomy/ipsilateral PTND did not develop stomal recurrence and had the lowest incidence of hypoparathyroidism. Prognosis in patients without tracheostomy prior to hemithyroidectomy/ipsilateral PTND was comparable to that with more extensive resections.ConclusionsHemithyroidectomy/ipsilateral PTND may be sufficient for pyriform sinus cancer cases without tracheostomy.
Frequency of digital vaginal examination and associated factors among mothers admitted to labor and delivery wards in public health facilities of Arba Minch town, southern Ethiopia
Authors: Afework Bezawit , Birgoda Gebremaryam Temesgen , Leul Hawi , Girma Lamrot , Bekelcho Tariku 
Published: November 2023

AbstractObjectiveTo assess the frequency of digital examination and its associated factors among laboring mothers in public health facilities in Arba Minch town, southern Ethiopia. Digital vaginal examination (DVE) is the commonly applied clinical assessment method used to discover the progress of labor and delivery. However, frequent DVE may not be free of risk for maternal and neonatal health, and pain during intrapartum care.MethodsAn institution‐based descriptive cross‐sectional study was employed from May 3 to July 6, 2022. Study participants were selected by a serial sampling method. Data were entered into epi data version 7.2 and exported to SPSS v.25 for data analysis. Binary and multivariate logistic regression analyses were employed to assess associations between study variables. Statistical significance was declared at a P value less than 0.05.ResultsA total of 374 women responded to the interview, making a response rate of 98.4%. In all, 230 (61.5%) of the laboring mothers underwent five or more DVE. Being a primipara, being in latent phase at admission, having augmentation of labor, prolonged labor, being admitted with intact membranes, and vacuum delivery showed significant associations with frequent DVE.ConclusionFrequency of DVE among laboring mothers is relatively high in the study area. The frequent DVE were mainly caused by healthcare provider's interventions to shorten the time of labor. Emphasis on training and monitoring the practice of healthcare givers would be helpful to mitigate this problem.
Measurements of the switched gradient magnetic field in MRI: A closer look at some unintuitive spatial characteristics
Authors: Frankel Jennifer , Mild Kjell Hansson , Olsrud Johan , Garpebring Anders , Wilén Jonna 
Published: November 2023

AbstractConcomitant fields are the unwanted transverse components that arise when spatial encoding gradients are applied in MRI. We measured the changing gradient magnetic field at multiple locations inside the scanner and examined the internal distribution and linearity of the three vector components of the field. Our results illustrate some not‐so‐obvious spatial characteristics of the gradient field, which can seem unintuitive at first glance, but are quite reasonable when considering electromagnetic theory and MRI‐scanner physics constraints.
The Drug War and Regional Social Capital in Mexico
Authors: Vögele Julian‐Ferdinand , Reck Fabian , Fidrmuc Jarko 
Published: November 2023

AbstractThe onset of the war on drugs in Mexico at the beginning of 21st century had far‐reaching effects on its citizens, including most obviously, an unprecedented increase in the homicide rate. We analyse the correlation between violence on social capital in the 32 federal states of Mexico from January 2004 to December 2016. Given the lack of data in the conflict regions of Mexico, we apply the indirect approach proposed by Guriev and Melnikov (2016), which uses internet search engine data to proxy social capital. Our results show a negative relationship between violence and social capital in Mexico. Moreover, we document a positive spatial correlation for social capital. Overall, we present an example of how the analysis of internet‐based data can contribute to the understanding of socioeconomic developments in conflict regions with unreliable standard data.
Glioblastoma and Solitary Brain Metastasis: Differentiation by Integrating Demographic‐MRI and Deep‐Learning Radiomics Signatures
Authors: Zhang Yuze , Zhang Hongbo , Zhang Hanwen , Ouyang Ying , Su Ruru , Yang Wanqun , Huang Biao 
Published: November 2023

BackgroundStudies have shown that deep‐learning radiomics (DLR) could help differentiate glioblastoma (GBM) from solitary brain metastasis (SBM), but whether integrating demographic‐MRI and DLR features can more accurately distinguish GBM from SBM remains uncertain.PurposeTo construct and validate a demographic‐MRI deep‐learning radiomics nomogram (DDLRN) integrating demographic‐MRI and DLR signatures to differentiate GBM from SBM preoperatively.Study TypeRetrospective.PopulationTwo hundred and thirty‐five patients with GBM (N = 115) or SBM (N = 120), randomly divided into a training cohort (90 GBM and 98 SBM) and a validation cohort (25 GBM and 22 SBM).Field Strength/SequenceAxial T2‐weighted fast spin‐echo sequence (T2WI), T2‐weighted fluid‐attenuated inversion recovery sequence (T2‐FLAIR), and contrast‐enhanced T1‐weighted spin‐echo sequence (CE‐T1WI) using 1.5‐T and 3.0‐T scanners.AssessmentThe demographic‐MRI signature was constructed with seven imaging features (“pool sign,” “irregular ring sign,” “regular ring sign,” “intratumoral vessel sign,” the ratio of the area of peritumoral edema to the enhanced tumor, the ratio of the lesion area on T2‐FLAIR to CE‐T1WI, and the tumor location) and demographic factors (age and sex). Based on multiparametric MRI, radiomics and deep‐learning (DL) models, DLR signature, and DDLRN were developed and validated.Statistical TestsThe Mann–Whitney U test, Pearson test, least absolute shrinkage and selection operator, and support vector machine algorithm were applied for feature selection and construction of radiomics and DL models.ResultsDDLRN showed the best performance in differentiating GBM from SBM with area under the curves (AUCs) of 0.999 and 0.947 in the training and validation cohorts, respectively. Additionally, the DLR signature (AUC = 0.938) outperformed the radiomics and DL models, and the demographic‐MRI signature (AUC = 0.775) was comparable to the T2‐FLAIR radiomics and DL models in the validation cohort (AUC = 0.762 and 0.749, respectively).Data ConclusionDDLRN integrating demographic‐MRI and DLR signatures showed excellent performance in differentiating GBM from SBM.Level of Evidence3Technical EfficacyStage 2