bluuebunny/crossref_metadata_2025_split huggingface dataset:
Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches
Authors: Dash Swagatika , Rathi Ekta , Kumar Avinash , Chawla Kiran , Kini Suvarna G. 
Published: May 2024

AbstractDecaprenylphosphoryl-β-D-ribose-2′-epimerase (DprE1), a crucial enzyme in the process of arabinogalactan and lipoarabinomannan biosynthesis, has become the target of choice for anti-TB drug discovery in the recent past. The current study aims to find the potential DprE1 inhibitors through in-silico approaches. Here, we built the pharmacophore and 3D-QSAR model using the reported 40 azaindole derivatives of DprE1 inhibitors. The best pharmacophore hypothesis (ADRRR_1) was employed for the virtual screening of the chEMBL database. To identify prospective hits, molecules with good phase scores (> 2.000) were further evaluated by molecular docking studies for their ability to bind to the DprE1 enzyme (PDB: 4KW5). Based on their binding affinities (< − 9.0 kcal/mole), the best hits were subjected to the calculation of free-binding energies (Prime/MM-GBSA), pharmacokinetic, and druglikeness evaluations. The top 10 hits retrieved from these results were selected to predict their inhibitory activities via the developed 3D-QSAR model with a regression coefficient (R2) value of 0.9608 and predictive coefficient (Q2) value of 0.7313. The induced fit docking (IFD) studies and in-silico prediction of anti-TB sensitivity for these top 10 hits were also implemented. Molecular dynamics simulations (MDS) were performed for the top 5 hit molecules for 200 ns to check the stability of the hits with DprE1. Based on their conformational stability throughout the 200 ns simulation, hit 2 (chEMBL_SDF:357100) was identified as the best hit against DprE1 with an accepted safety profile. The MD results were also in accordance with the docking score, MM-GBSA value, and 3D-QSAR predicted activity. The hit 2 molecule, (N-(3-((2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)-9-isopropyl-9H-purin-6-yl)amino)phenyl)acrylamide) could serve as a lead for the discovery of a novel DprE1 inhibiting anti-TB drug.
Effect of the surface coating of carbonyl iron particles on the dispersion stability of magnetorheological fluid
Authors: Chen Fang , Zhang Jie , Li Zhenggui , Yan Shengnan , Li Wangxu , Yan Zhaoqiang , Liu Xiaobing 
Published: May 2024

AbstractThe dispersion stability of carbonyl iron particle (CIP)-based magnetorheological fluid (MRF) is improved by CIP, which particle is etched with hydrochloric acid (HCl) to form porous structure with many hydroxyl groups and subsequently coated with silane coupling agents that have varying chain lengths. The microstructures, coating effect and magnetism of the CIPs were examined using the Scanning Electron Microscopy, Automatic Surface and Porosity Analyzer (BET), Fourier-Transform Infrared Spectroscopy, Thermogravimetric Analysis and Vibrating Sample Magnetometer. Furthermore, the rheological properties and dispersion stability of the MRFs were assessed using a Rotating Rheometer and Turbiscan-lab. The results revealed that the nanoporous structure appeared on the CIPs and the specific surface area increased remarkably after being etched by hydrochloric acid. Additionally, as the chain length of the silane coupling agent increases, the coated mass on the particles increases, the the density and the saturation magnetization of particles decreased, and the coated particles with different shell thicknesses were obtained; without a magnetic field, the viscosity of MRF prepared by coated particles increase slightly, due to the enhancement of special three-dimensional network structure; under a magnetic field, the viscosity of the MRF decreased distinctly; the sedimentation rate of MRF decreased from 58 to 3.5% after 100 days of sedimentation, and the migration distances of the MRFs were 22.4, 3.7, 2.4, and 0 mm, with particle sedimentation rates of 0.149, 0.019, 0.017, and 0 mm/h, respectively. The MRF with high dispersion stability was obtained, and the etching of CIP by HCl and the proper chain length of the coating of silane coupling agent were proved effective manners to improve the dispersion stability of MRF.
Topographic analysis of pancreatic cancer by TMA and digital spatial profiling reveals biological complexity with potential therapeutic implications
Authors: Bingham Victoria , Harewood Louise , McQuaid Stephen , Craig Stephanie G. , Revolta Julia F. , Kim Chang S. , Srivastava Shambhavi , Quezada-Marín Javier , Humphries Matthew P. , Salto-Tellez Manuel 
Published: May 2024

AbstractPancreatic ductal adenocarcinoma (PDAC) remains one of the most lethal human malignancies. Tissue microarrays (TMA) are an established method of high throughput biomarker interrogation in tissues but may not capture histological features of cancer with potential biological relevance. Topographic TMAs (T-TMAs) representing pathophysiological hallmarks of cancer were constructed from representative, retrospective PDAC diagnostic material, including 72 individual core tissue samples. The T-TMA was interrogated with tissue hybridization-based experiments to confirm the accuracy of the topographic sampling, expression of pro-tumourigenic and immune mediators of cancer, totalling more than 750 individual biomarker analyses. A custom designed Next Generation Sequencing (NGS) panel and a spatial distribution-specific transcriptomic evaluation were also employed. The morphological choice of the pathophysiological hallmarks of cancer was confirmed by protein-specific expression. Quantitative analysis identified topography-specific patterns of expression in the IDO/TGF-β axis; with a heterogeneous relationship of inflammation and desmoplasia across hallmark areas and a general but variable protein and gene expression of c-MET. NGS results highlighted underlying genetic heterogeneity within samples, which may have a confounding influence on the expression of a particular biomarker. T-TMAs, integrated with quantitative biomarker digital scoring, are useful tools to identify hallmark specific expression of biomarkers in pancreatic cancer.
New insights into the effects of type and timing of childhood maltreatment on brain morphometry
Authors: Grauduszus Yasmin , Sicorello Maurizio , Demirakca Traute , von Schröder Claudius , Schmahl Christian , Ende Gabriele 
Published: May 2024

AbstractChildhood maltreatment (CM) is known to influence brain development. To obtain a better understanding of related brain alterations, recent research has focused on the influence of the type and timing of CM. We aimed to investigate the association between type and timing of CM and local brain volume. Anatomical magnetic resonance images were collected from 93 participants (79 female/14 male) with a history of CM. CM history was assessed with the German Interview Version of the “Maltreatment and Abuse Chronology of Exposure” scale, “KERF-40 + ”. Random forest regressions were performed to assess the impact of CM characteristics on the volume of amygdala, hippocampus and anterior cingulate cortex (ACC). The volume of the left ACC was predicted by neglect at age 3 and 4 and abuse at age 16 in a model including both type and timing of CM. For the right ACC, overall CM severity and duration had the greatest impact on volumetric alterations. Our data point to an influence of CM timing on left ACC volume, which was most pronounced in early childhood and in adolescence. We were not able to replicate previously reported effects of maltreatment type and timing on amygdala and hippocampal volume.
Insights into coordination and ligand trends of lanthanide complexes from the Cambridge Structural Database
Authors: Li Shicheng , Jansone-Popova Santa , Jiang De-en 
Published: May 2024

AbstractUnderstanding lanthanide coordination chemistry can help develop new ligands for more efficient separation of lanthanides for critical materials needs. The Cambridge Structural Database (CSD) contains tens of thousands of single crystal structures of lanthanide complexes that can serve as a training ground for both fundamental chemical insights and future machine learning and generative artificial intelligence models. This work aims to understand the currently available structures of lanthanide complexes in CSD by analyzing the coordination shell, donor types, and ligand types, from the perspective of rare-earth element (REE) separations. We obtain four sets of lanthanide complexes from CSD: Subset 1, all Ln-containing complexes (49472 structures); Subset 2, mononuclear Ln complexes (27858 structures); Subset 3, mononuclear Ln complexes without cyclopentadienyl ligands (Cp) (26156 structures); Subset 4, Ln complexes with at least one 1,10-phenanthroline (phen) or its derivative as a coordinating ligand (2226 structures). The subsequent analysis of lanthanide complexes in these subsets examines the trends in coordination numbers and first shell distances as well as identifies and characterizes the ligands and donor groups. In addition, examples of Ln-complexes with commercially available complexants and phen-based ligands are interrogated in detail. This systematic investigation lays the groundwork for future data-driven ligand designs for REE separations based on the structural insights into the lanthanide coordination chemistry.
Experimental investigation and simulation analysis of cast-steel joints under vertical pressure
Authors: Li Zhihao , Zhang Yizhong , Du Wenfeng , Zhu Liming 
Published: May 2024

AbstractThe joint made of cast steel is frequently utilized within a treelike column structure to ensure a smooth transition. It is of great significance in ensuring the overall structural safety, but currently, the mechanical property and bearing capacity of this type of joint cannot be fully understood. This study investigates the load characteristics of three-forked cast steel joints through concrete experiments, finite element analysis, and regression method formula derivation, filling the gap in mechanical properties and calculation formulas of forked cast steel joints. Initially, a comprehensive model of the cast-steel joint, sourced from a practical engineering, underwent vertical load testing. Detailed scrutiny of stress distribution and vertical displacement of the tested joint was conducted based on the experimental outcomes. Subsequently, a finite element model of the tested joint was constructed using SolidWorks and subjected to analysis via ANSYS. The numerical findings were juxtaposed with experimental data and extrapolated to encompass other parametric scenarios. Ultimately, a regression analysis method was employed to derive a calculation formula for the load-carrying capacity of branch-bearing cast-steel joints. The regression analysis method can accurately obtain the load-bearing capacity calculation formula for tree-shaped joint models and can be extended to determine corresponding branch and main pipe dimensions, as well as the deviation angle between branches and the main pipe, under known load conditions. This improves design efficiency and accuracy. Comparative analysis reveals a substantial concurrence among experimental, finite element analysis, and formula-based predictive outcomes. The maximum error between experimental results and those obtained from finite element analysis is 9.02%. The maximum error between the results calculated using the load-bearing capacity formula derived from regression methods and those from finite element analysis is only 1.9%.
Effect of harvest timing and plant parts on the nutritional and chemical profile of five potential fodder plants found in eastern coast of United Arab Emirates
Authors: Tsombou François Mitterand , Saeed Sulaiman Jemei Al Dhanhani Aishah , Mirza Shaher Bano , Youssouf Belaid , Ridouane Fouad Lamghari 
Published: May 2024

AbstractSelecting highly nutritive fodder plants in arid regions can be a key to improving the livestock productivity. This work explores the variation in nutritive value of the leaves, stem, and shoots of five potential fodder plants of the Emirates of Fujairah, Erucaria hispanica, Haplophyllum tuberculatum, Convolvulus virgatus, Teucrium stocksianum, and Cleome Ibrachycarpa. influenced by two weather conditions, winter and spring. The plant samples underwent mineral composition, proximate, phytochemical, and heavy metals and two-way ANOVA. Weather data were accessed from National Center of Meteorology (NCM). Our findings reveal significant influences of collection time and species on nutritive content. Shoots collected in March exhibited higher ash (6.167%), crude protein (11.9%), crude fiber (14.89%), dry matter (45.86%), and total digestive nutrients (TDS) (48.35%), with lower tannin (5.11%) compared to January. Conversely, January-collected shoots had greater total sugar content (1.28 g/100 g). Plant organs played a crucial role, with leaves surpassing stems in Mg, P, Ca, K, Na, Mn, Zn, and Ni. Leaves also showed higher crude protein (23.33%), dry matter (92.26%), total ash (4.8%), and TDS (87.58%) compared to stems, while stems exhibited elevated crude fiber (17.45%) and tannin (4.53%). There is a need to assess the bioactive compounds found in these fodder species for the enhancement its effective use and maximize browsing of these species.
Research on the mechanism and application of wedge cutting blasting with hole-inner delay
Authors: Cheng Bing , Wang Quan , Wang Haibo , Zong Qi , Gao Pengfei 
Published: May 2024

AbstractTo increase the efficiency of deep-hole blasting driving in mine rock tunnels, an innovative pattern of wedge cutting blasting with hole-inner delay was proposed. First, the blasting mechanisms of conventional and innovative wedge cutting patterns were theoretically investigated. The results showed that the resistance from large upper rock blocks and the clamping action from the surrounding rock were the major challenges of conventional cutting methods. For the innovative cutting pattern, under the conversion of the spatial distribution and release sequence of blasting energy, the first blasting of the upper charge can strengthen the breaking of the upper rock mass and create a new free surface, which provides favorable conditions for the delayed blasting of the bottom charge. Second, finite element models of two cutting patterns were established and solved, and the simulation results visually revealed the propagation of a stress wave. Critically, the stress strength in the upper cavity increased by 66–83% under the action of the upper charge, which was conducive to the breaking of the upper rock mass and the generation of a new free surface. Therefore, the rock mass in the bottom cavity can be readily broken and discharged. Ultimately, field applications were executed in a rock tunnel. Compared with a conventional cutting pattern, the proposed innovative cutting pattern can prominently increase the cycle advance and hole utilization and greatly reduce the unit consumption of explosives and detonators. This research confirms the usability of the innovative wedge cutting pattern with hole-inner delay in deep-hole blasting driving of rock tunnels.
The use of an in vitro fecal fermentation model to uncover the beneficial role of omega-3 and punicic acid in gut microbiota alterations induced by a Western diet
Authors: Salsinha Ana Sofia , Cima André , Araújo-Rodrigues Helena , Viana Sofia , Reis Flávio , Coscueta Ezequiel R. , Rodríguez-Alcalá Luis Miguel , Relvas João B. , Pintado Manuela 
Published: May 2024

Caecal samples from rats on a Western diet were fermented in vitro to assess Fish and Pomegranate oil's impact on gut microbiota. Fish oil + Pomegranate oil raised α-diversity, butyrate, acetate, and GABA in the Western diet group.
Isoflurane increases the activity of the vascular matrix metalloproteinase-2 in non-pregnant rats and increases the nitric oxide metabolites in pregnancy
Authors: Souza Carolina Rosa Rodrigues , Caetano Edileia Souza Paula , Rodrigues Serginara David , Lopes Matheus Cleto , Mattos Bruna Rahal , Santos Mariana Landenberger , Rizzi Elen , Dias-Junior Carlos A. 
Published: May 2024

Abstract
Surgeries that require general anesthesia occur in 1.5–2% of gestations. Isoflurane is frequently used because of its lower possibility of affecting fetal growth. Therefore, we examined the isoflurane anesthesia-induced effects on maternal hemodynamic and vascular changes. We hypothesized that isoflurane would enhance endothelium-dependent vasodilation as a consequence of increased nitric oxide and decreased metalloproteinases (MMPs).
Female rats (n=28) were randomized into 4 groups (7 rats/group): conscious (non-anesthetized) non-pregnant group, non-pregnant anesthetized group, conscious pregnant group, and pregnant anesthetized group. Anesthesia was performed on the 20th pregnancy day, and hemodynamic parameters were monitored. Nitric oxide metabolites, gelatinolytic activity of MMP-2 and MMP-9, and the vascular function were assessed.
Isoflurane caused no significant hemodynamic changes in pregnant compared with non-pregnant anesthetized group. Impaired acetylcholine-induced relaxations were observed only in conscious non-pregnant group (by approximately 62%) versus 81% for other groups. Phenylephrine-induced contractions were greater in endothelium-removed aorta segments of both pregnant groups (with or without isoflurane) compared with non-pregnant groups. Higher nitric oxide metabolites were observed in anesthetized pregnant in comparison with the other groups. Reductions in the 75 kDa activity and concomitant increases in 64 kDa MMP-2 isoforms were observed in aortas of pregnant anesthetized (or not) groups compared with conscious non-pregnant group.
Isoflurane anesthesia shows stable effects on hemodynamic parameters and normal MMP-2 activation in pregnancy. Furthermore, there were increases in nitric oxide bioavailability, suggesting that isoflurane provides protective actions to the endothelium in pregnancy.
The Growth of Complex Syntax in School-Age African American Children Who Speak African American English
Authors: Murray Bryan K. , Rhodes Katherine T. , Washington Julie A. 
Published: May 2024

Purpose:
Syntax provides critical support for both academic success and linguistic growth, yet it has not been a focus of language research in school-age African American children. This study examines complex syntax performance of African American children in second through fifth grades.

Method:

The current study explores the syntactic performances of African American children (
N
= 513) in Grades 2–5 on the Test of Language Development–Intermediate who speak African American English. Multilevel modeling was used to evaluate the growth and associated changes between dialect density and syntax. Analyzed data were compared both to the normative sample and within the recruited sample.

Results:
The results suggest that dialect density exerted its impact early but did not continue to influence syntactic growth over time. Additionally, it was not until dialect density was accounted for in growth models that African American children's syntactic growth resembled normative expectations of a standardized language instrument.

Conclusion:
The current study suggests that failure to consider cultural language differences obscures our understanding of African American students' linguistic competence on standardized language assessments.
Developing a Dyslexia Diagnostic Team: A Feasibility Project
Authors: Farquharson Kelly , Ott K. Brooke , Reed Anne C. 
Published: May 2024

Purpose:
Dyslexia, a neurobiological phonological processing deficit, can be identified early; however, there is a substantial variation between and within states regarding who makes this diagnosis and when. Dyslexia evaluations are often challenging to obtain and very expensive for families who need to seek them outside of the school setting. The purpose of this study was to determine the feasibility of developing a free dyslexia diagnostic team within our university speech and hearing clinic.

Method:
We developed a team of academic and clinical faculty and students at the doctoral, master's, and undergraduate levels. We developed a 6-hr (1 day) testing battery and recruited families via social media. Children needed to be between the ages of 8 and 11 years and reported to have classroom difficulty related to word reading and/or spelling.

Results:
We were able to create a strong and successful team, testing battery, and recruitment plan. Master's students were interested in the opportunity and families drove between 246 and 453 miles to participate. We allocated enough time in our summer schedule for all parties. However, we have concerns about the sustainability of this program, especially during the academic year.

Conclusions:
Broadly, this dyslexia diagnostic team is a feasible endeavor. There was internal and external community interest. We identified small and solvable barriers related to debriefing and test interpretation. We also identified larger issues related to funding, faculty availability, and student support.
Flow Rates of Bottle Nipples/Teats With Different Thicknesses of Barium and Infant Formula
Authors: Pados Britt F. , Engstler Katherine , Hernandez Kayla 
Published: May 2024

Purpose:
The aim of this study was to evaluate the bottle nipple flow rate of liquid barium sulfate of three different International Dysphagia Diet Standardisation Initiative (IDDSI) thicknesses (i.e., thin, slightly thick, and mildly thick) and compare flow rates of infant formula thickened with Gelmix or oatmeal cereal to comparable thicknesses.

Method:
Liquid preparations were IDDSI flow tested to determine thickness. Nipple flow rate testing was conducted using 50 ml of liquid in a 4-oz Dr. Brown's bottle with the venting system in place. Liquid was extracted using a breast pump. The weight of liquid extracted was converted to flow in milliliters per minute using the density of the liquid in grams per milliliter.

Results:
Across nipple types and liquid thicknesses, the flow rate through the bottle nipple with formula was faster than with barium of the same thickness. Thickening with oatmeal cereal resulted in clogging of the nipple. Pulverizing the oatmeal did not improve clogging but did impact caloric density of the formula.

Conclusions:
Bottle nipple flow rates of liquid barium sulfate are not consistent with flow rates of thin infant formula or formula thickened with Gelmix to the same IDDSI thickness. These findings may impact the safety of oral feeding for some infants. Parents and clinicians need to be aware of clogging with oatmeal cereal as a factor that could contribute to variability in flow as well as difficulty extracting fluid for nutrition.