bluuebunny/crossref_metadata_2025 huggingface dataset:
Passive flow control via tip grooving and stall fencing mechanisms of a marine energy harvesting turbine
Authors: Das Tapas K. , Islam Nazrul , Samad Abdus , Pasha Amjad Ali
Published: February 2023

Remarkable advancement in wave energy conversion technology has taken place in recent years. Due to its simplicity, the Wells turbine has been one of the most widely used power take-off mechanisms in an oscillating water column type wave-energy conversion device. However, the turbine suffers from several challenges due to its narrow operating range, which hinders the commercial feasibility of the system. Several aerodynamic applications have successfully used passive control methods to modify the flow conditions. This work applied a combination of stall fences and casing grooves for passive flow control of a Wells turbine. The computational fluid dynamics (CFD) technique is used to analyze the modified turbine numerically. The casing groove modified the tip-leakage vortices, interacted with local vortices created by the stall fences, and helped reattach the flow at higher flow coefficients. As a result, the modified turbine increases the operating range up to 33.3%. In addition, the peak-to-average (PTA) power ratio decreased by up to 27.7%.
Seasonal variation in the lipid content of Fraser River Chinook Salmon (Oncorhynchus tshawytscha) and its implications for Southern Resident Killer Whale (Orcinus orca) prey quality
Authors: Lerner Jacob E. , Hunt Brian P. V.
Published: February 2023

In Southern British Columbia (BC), Canada, declines in southern resident killer whale (SRKW—Orcinus orca) populations have been linked to declines in numbers and average size of their preferred prey, Chinook salmon (Oncorhynchus tshawytscha). However, the life history diversity of Chinook suggests that there is a need to assess stock-specific differences in energy density to evaluate prey quality as a factor in SRKW declines. In this study, we calibrated a Distell fat meter to estimate Chinook whole-body lipid content, a proxy for energy density. The fat meter was deployed at the Fraser River, BC, Chinook test fishery during 2020, collecting lipid, weight, and length measurements from 1566 genetically stock identified individuals encompassing all major Fraser River Chinook population units (management units, MUs) at river entry. We found that MU-specific lipid content increased with distance and elevation to spawning grounds and was highest in the Spring-52 (12.8%) and Summer-52 (12.7%) MUs, intermediate in the Summer-41 MU (10.8%), and lowest in the Fall-41 MU (7.3%). Lipid content also decreased by up to 6 percentage points within MUs from the beginning to end of their migration period. Our data revealed SRKWs’ most endangered prey sources, the Spring-52 and Summer-52 MUs, are also its most energy rich. It also indicated SRKWs have access to progressively lower energy density Chinook through the year, requiring up to ~ 30% more fish to meet energy demands in the fall than in the spring.
High and low worriers do not differ in unstimulated resting-state brain connectivity
Authors: Weber-Goericke Fanny , Muehlhan Markus
Published: February 2023

Chronic, excessive and uncontrollable worry presents an anxiety rising and distressing mental activity relevant in a range of psychological disorders. Task based studies investigating its underlying neural mechanisms reveal fairly heterogenous results. The current study aimed to investigate pathological worry related effects on the functional neural network architecture in the resting unstimulated brain. Using resting-state functional magnetic resonance imaging (rsfMRI) we compared functional connectivity (FC) patterns between 21 high worriers and 21 low worriers. We, on the one hand, conducted a seed-to-voxel analysis based on recent meta-analytic findings and, on the other hand, implemented a data-driven multi voxel pattern analysis (MVPA) approach to yield brain clusters showing connectivity differences between the two groups. Additionally, the seed regions and MVPA were used to investigate whether whole brain connectivity is associated with momentary state worry across groups. The data did not reveal differences in resting-state FC related to pathological worry, neither by the seed-to-voxel or MVPA approach testing for differences linked to trait worry nor by using the MVPA to test for state worry related aberrations. We discuss whether the null findings in our analyses are related to spontaneous fluctuations in momentary worry and the associated presence of multiple fluctuating brain states that could cause mutually cancelling effects. For future studies investigating the neural correlates of excessive worry, we propose a direct worry induction for better control of the situation.
Efficient quantization of painting images by relevant colors
Authors: Tirandaz Zeinab , Foster David H. , Romero Javier , Nieves Juan Luis
Published: February 2023

Realistic images often contain complex variations in color, which can make economical descriptions difficult. Yet human observers can readily reduce the number of colors in paintings to a small proportion they judge as relevant. These relevant colors provide a way to simplify images by effectively quantizing them. The aim here was to estimate the information captured by this process and to compare it with algorithmic estimates of the maximum information possible by colorimetric and general optimization methods. The images tested were of 20 conventionally representational paintings. Information was quantified by Shannon’s mutual information. It was found that the estimated mutual information in observers’ choices reached about 90% of the algorithmic maxima. For comparison, JPEG compression delivered somewhat less. Observers seem to be efficient at effectively quantizing colored images, an ability that may have applications in the real world.
Targeting mTOR to overcome resistance to hormone and CDK4/6 inhibitors in ER-positive breast cancer models
Authors: Rodriguez María Jimena , Perrone María Cecilia , Riggio Marina , Palafox Marta , Salinas Valeria , Elia Andrés , Salgueiro Natali Daiana , Werbach Andrea Eugenia , Marks María Paula , Kauffman Marcelo A. , Vellón Luciano , Serra Violeta , Novaro Virginia
Published: February 2023

Resistance to therapy remains a major obstacle in cancer management. Although treatment with hormone and CDK4/6 inhibitors is successful in luminal breast cancer, resistance to these treatments is frequent, highlighting the need for novel therapeutic strategies to delay disease progression and improve patient survival. Here, we assessed the mechanisms of acquired resistance using T47D and MCF-7 tamoxifen- and palbociclib-resistant cell-line variants in culture and as xenografts, and patient-derived cells (PDCs) obtained from sensitive or resistant patient-derived xenografts (PDXs). In these models, we analyzed the effect of specific kinase inhibitors on survival, signaling and cellular aggressiveness. Our results revealed that mTOR inhibition is more effective than PI3K inhibition in overcoming resistance, irrespective of PIK3CA mutation status, by decreasing cell proliferation and tumor growth, as well as reducing cell migration and stemness. Moreover, a combination of mTOR and CDK4/6 inhibitors may prevent pathway reactivation downstream of PI3K, interfering with the survival of resistant cells and consequent tumor escape. In conclusion, we highlight the benefits of incorporating mTOR inhibitors into the current therapy in ER + breast cancer. This alternative therapeutic strategy not only enhances the antitumor response but may also delay the emergence of resistance and tumor recurrence.
Low hemoglobin and PSA kinetics are prognostic factors of overall survival in metastatic castration-resistant prostate cancer patients
Authors: Hakozaki Yuji , Yamada Yuta , Takeshima Yuta , Taguchi Satoru , Kawai Taketo , Nakamura Masaki , Iwaki Takuya , Teshima Taro , Kinoshita Yoshitaka , Akiyama Yoshiyuki , Sato Yusuke , Yamada Daisuke , Suzuki Motofumi , Kume Haruki
Published: February 2023

The objective of this study was to identify the prognostic factors and to propose a new risk model in metastatic castration-resistant prostate cancer (mCRPC) patients. The clinical data were retrospectively obtained for 102 mCRPC patients who received cancer treatment between 2005 and 2018 at the University of Tokyo Hospital. We investigated clinical and pathological parameters, including prostate-specific antigen (PSA) kinetic profiles under androgen deprivation treatment, and identified predictors of overall survival (OS). The median age and PSA were 73 (Interquartile range [IQR], 68–79) years and 5.00 (IQR, 2.77–13.6) ng/ml. The median follow-up was 34 (IQR, 17–56) months. In univariate analysis, ‘lymph node metastasis’, ‘Hemoglobin (Hb)’, ‘Time to nadir PSA (TNPSA)’, ‘PSA doubling time (PSADT)’, ‘Time to CRPC’, and ‘presence of pain’ were prognostic factors. Multivariate analysis identified ‘Hb < 11 g/dL’, ‘TNPSA < 7 months’ and ‘PSADT < 5 months’ as independent prognostic factors of OS. The high-risk group (patients with two or three factors) demonstrated shorter OS (23 vs. 50 months) with an increased risk of death (HR = 2.997; 95% CI 1.632–5.506; P = 0.0004). The proposed risk stratification model may contribute to the prediction of survival and provide supportive information in treatment decision-making.
Intestinal epithelial barrier integrity investigated by label-free techniques in ulcerative colitis patients
Authors: Quansah Elsie , Gardey Elena , Ramoji Anuradha , Meyer-Zedler Tobias , Goehrig Bianca , Heutelbeck Astrid , Hoeppener Stephanie , Schmitt Michael , Waldner Maximillian , Stallmach Andreas , Popp Jürgen
Published: February 2023

The intestinal epithelial barrier, among other compartments such as the mucosal immune system, contributes to the maintenance of intestinal homeostasis. Therefore, any disturbance within the epithelial layer could lead to intestinal permeability and promote mucosal inflammation. Considering that disintegration of the intestinal epithelial barrier is a key element in the etiology of ulcerative colitis, further assessment of barrier integrity could contribute to a better understanding of the role of epithelial barrier defects in ulcerative colitis (UC), one major form of chronic inflammatory bowel disease. Herein, we employ fast, non-destructive, and label-free non-linear methods, namely coherent anti-Stokes Raman scattering (CARS), second harmonic generation (SHG), two-photon excited fluorescence (TPEF), and two-photon fluorescence lifetime imaging (2P-FLIM), to assess the morpho-chemical contributions leading to the dysfunction of the epithelial barrier. For the first time, the formation of epithelial barrier gaps was directly visualized, without sophisticated data analysis procedures, by the 3D analysis of the colonic mucosa from severely inflamed UC patients. The results were compared with histopathological and immunofluorescence images and validated using transmission electron microscopy (TEM) to indicate structural alterations of the apical junction complex as the underlying cause for the formation of the epithelial barrier gaps. Our findings suggest the potential advantage of non-linear multimodal imaging is to give precise, detailed, and direct visualization of the epithelial barrier in the gastrointestinal tract, which can be combined with a fiber probe for future endomicroscopy measurements during real-time in vivo imaging.
Molecular biological features of cyst wall of adamantinomatous craniopharyngioma
Authors: Zhao Chuan , Wang Ye , Liu Hongxing , Qi Xueling , Zhou Zhongqing , Wang Xianlong , Lin Zhixiong
Published: February 2023

The molecular biological differences between cyst walls and those in solid bodies are the foundation of the outcomes. In this study, the CTNNB1 mutations were confirmed by DNAsequencing; CTNNB1 expression levels were detected by PCR; the differences between solid bodies and cyst walls in proliferative capacity and tumor stem cell niches were assessed by immunohistochemistry; the effect of the residual cyst wall on recurrence was assessed by follow-up. Mutations in the CTNNB1 in the cyst wall and the solid body were identical in each case. No differences were found in the transcriptional level of CTNNB1 between the cyst walls and the solid bodies (P = 0.7619). The cyst wall showed a pathological structure similar to the solid body. Proliferative capacity of cyst walls was stronger than that of solid body (P = 0.0021), and β-catenin nuclear positive cells (cell clusters) in cyst walls were more than that in solid tumor (P = 0.0002). The retrospective 45 ACPs showed residual cyst wall was significantly associated with tumor recurrence or regrowth (P = 0.0176). Kaplan–Meier analysis showed there was a significant difference in the prognosis between GTR and STR (P < 0.0001).The cyst wall of ACP contained more tumor stem cell niches which could lead to the recurrence. According to the above-mentioned, a special attention to the management of the cyst wall should be paid.
Extracellular vesicles released from macrophages modulates interleukin-1β in astrocytic and neuronal cells
Authors: Kodidela Sunitha , Sinha Namita , Kumar Asit , Zhou Lina , Godse Sandip , Kumar Santosh
Published: February 2023

We have recently demonstrated that long-term exposure of cigarette smoke condensate (CSC) to HIV-uninfected (U937) and -infected (U1) macrophages induce packaging of pro-inflammatory molecules, particularly IL-1β, in extracellular vesicles (EVs). Therefore, we hypothesize that exposure of EVs derived from CSC-treated macrophages to CNS cells can increase their IL-1β levels contributing to neuroinflammation. To test this hypothesis, we treated the U937 and U1 differentiated macrophages once daily with CSC (10 µg/ml) for 7 days. Then, we isolated EVs from these macrophages and treated these EVs with human astrocytic (SVGA) and neuronal (SH-SY5Y) cells in the absence and presence of CSC. We then examined the protein expression of IL-1β and oxidative stress related proteins, cytochrome P450 2A6 (CYP2A6), superoxide dismutase-1 (SOD1), catalase (CAT). We observed that the U937 cells have lower expression of IL-1β compared to their respective EVs, confirming that most of the produced IL-1β are packaged into EVs. Further, EVs isolated from HIV-infected and uninfected cells, both in the absence and presence of CSC, were treated to SVGA and SH-SY5Y cells. These treatments showed a significant increase in the levels of IL-1β in both SVGA and SH-SY5Y cells. However, under the same conditions, the levels of CYP2A6, SOD1, and catalase were only markedly altered. These findings suggest that the macrophages communicate with astrocytes and neuronal cells via EVs-containing IL-1β in both HIV and non-HIV setting and could contribute to neuroinflammation.
Dose–response of benazepril on biomarkers of the classical and alternative pathways of the renin–angiotensin–aldosterone system in dogs
Authors: Sotillo Samantha , Ward Jessica L. , Guillot Emilie , Domenig Oliver , Yuan Lingnan , Smith Joseph S. , Gabriel Vojtech , Iennarella-Servantez Chelsea A. , Mochel Jonathan P.
Published: February 2023

Angiotensin-converting enzyme inhibitors (ACEI) such as benazepril are commonly prescribed in both humans and dogs with heart disease to mitigate the renin–angiotensin–aldosterone system (RAAS); however, the dose-dependent effects of benazepril on comprehensive RAAS components remain unknown. In this study, nine purpose-bred healthy dogs received three different dosages of oral benazepril (0.125 mg/kg, 0.25 mg/kg, or 0.5 mg/kg) in a randomized crossover design following induction of RAAS activation by consuming a low-sodium diet. Blood samples were collected at serial time intervals after benazepril dosing to measure plasma benazeprilat (active metabolite of benazepril) and serum RAAS biomarkers. Blood pressure and echocardiogram were performed at baseline and after each benazepril administration. Time-weighted averages for RAAS biomarkers for 12 h post-dose and hemodynamic variables were compared between dosing groups using Wilcoxon rank-sum testing. Compared to the lowest dosage of benazepril (0.125 mg/kg), the highest dosage (0.5 mg/kg) resulted in lower time-weighted average values of angiotensin (Ang) II (− 38%, P = 0.004), Ang1-5 (− 53%, P = 0.001), ACE-S (surrogate for ACE activity; − 59%, P = 0.0002), and ALT-S (surrogate for alternative RAAS activity; − 22%, P = 0.004), and higher values of AngI (+ 78%, P = 0.014) and PRA-S (surrogate for plasma renin activity; + 58%, P = 0.040). There were no relevant differences between dosing groups for blood pressure or echocardiographic variables. Knowledge of dose-dependent alterations in biomarkers of the classical and alternative RAAS pathways could help inform clinical trials for dosage optimization in both dogs and humans.
Effects of saccade delay, side of deficit, and training on detection of catch-up saccades during head-impulse test in virtual-reality-enhanced mannequin
Authors: Charlery-Adèle Ambre , Guigou Caroline , Ryard Julien , Chartier Mathis , Toupet Michel , Guillet Christophe , Mérienne Férédric , Bozorg Grayeli Alexis
Published: February 2023

In this study, a training simulator for the examination of dizzy patients based on a virtual-reality-enhanced mannequin (VREM) was developed to evaluate the detection of catch-up saccades during head impulse test (HIT) and the effect of training in VREM. For novices (n = 35), 2 trials were conducted before and after a training session. Experts (n = 7) were submitted to an evaluation session. In each trial, a left or a right horizontal canal deficit with an overt catch-up saccade (delay between 110 and 320 ms) was randomly presented. Participants scored the difficulty in performing the maneuver, in recognizing the saccades, and the self-confidence in the diagnosis using a visual analogue scale (VAS). Saccade delay significantly influenced the performance. Training significantly improved the sensitivity in the residents (69.1% before to 97.9% after the training, p < 0.001, Fisher's exact test, n = 560 tests), surpassing experts’ performances (p < 0.001, versus 87% in experts, Fisher's exact test). The specificity also increased to the expert level (78% before to 95% after the training, and 95% in experts, p < 0.001, Fisher’s exact test). The VAS showed a decrease difficulty to execute the HIT, with an increase in the confidence after training. VREM improved the HIT execution performance and the confidence in novice practitioners.
Non-synonymous variation and protein structure of candidate genes associated with selection in farm and wild populations of turbot (Scophthalmus maximus)
Authors: Andersen Øivind , Rubiolo Juan Andrés , Pirolli Davide , Aramburu Oscar , Pampín Marina , Righino Benedetta , Robledo Diego , Bouza Carmen , De Rosa Maria Cristina , Martínez Paulino
Published: February 2023

Non-synonymous variation (NSV) of protein coding genes represents raw material for selection to improve adaptation to the diverse environmental scenarios in wild and livestock populations. Many aquatic species face variations in temperature, salinity and biological factors throughout their distribution range that is reflected by the presence of allelic clines or local adaptation. The turbot (Scophthalmus maximus) is a flatfish of great commercial value with a flourishing aquaculture which has promoted the development of genomic resources. In this study, we developed the first atlas of NSVs in the turbot genome by resequencing 10 individuals from Northeast Atlantic Ocean. More than 50,000 NSVs where detected in the ~ 21,500 coding genes of the turbot genome, and we selected 18 NSVs to be genotyped using a single Mass ARRAY multiplex on 13 wild populations and three turbot farms. We detected signals of divergent selection on several genes related to growth, circadian rhythms, osmoregulation and oxygen binding in the different scenarios evaluated. Furthermore, we explored the impact of NSVs identified on the 3D structure and functional relationship of the correspondent proteins. In summary, our study provides a strategy to identify NSVs in species with consistently annotated and assembled genomes to ascertain their role in adaptation.
Simulation and modelling of heavy metals and water quality parameters in the river
Authors: Khalilzadeh Poshtegal Maryam , Mirbagheri Seyed Ahmad
Published: February 2023

A one-dimensional qualitative model was created for this study’s modelling and phase transfer of the heavy metal dissolved in the river. The advection–diffusion equation considers the environmental variables temperature, dissolved oxygen, pH, and electrical conductivity as influencing parameters on the change in the concentration of the dissolved phase of heavy metals lead, cadmium, and zinc in springtime and winter. Hec-Ras hydrodynamic model and Qual2kw qualitative model have been used to determine the hydrodynamic and environmental parameters in the created model. The approach of minimizing simulation errors and Vba coding was employed to identify the constant coefficients for these relations, and the linear relation incorporating all of the parameters is thought to be the final connection. In order to simulate and calculate the concentration of the heavy metals in the dissolved phase at each site, the kinetic coefficient of the reaction corresponding to that point should be employed because the kinetic coefficient of the reaction varies in different portions of the river. Additionally, if the above mentioned environmental parameters are used in the spring and winter term of advection–diffusion equations, the accuracy of the developed model significantly improves, and the effect of other qualitative parameters is negligible, indicating that the model is effective at simulating the dissolved phase of heavy metals in the river.
Effect of membrane depolarization against Aspergillus niger GM31 resistant by ultra nanoclusters characterized by Ag2+ and Ag3+ oxidation state
Authors: Molina Hernandez Junior Bernardo , Scotti Luca , Valbonetti Luca , Gioia Luisa , Paparella Antonello , Paludi Domenico , Aceto Antonio , Ciriolo Maria Rosa , Chaves Lopez Clemencia
Published: February 2023

To date, the impossibility of treating resistant forms of bacteria and fungi (AMR) with traditional drugs is a cause for global alarm. We have made the green synthesis of Argirium silver ultra nanoclusters (Argirium-SUNCs) very effective against resistant bacteria (< 1 ppm) and mature biofilm (0.6 ppm). In vitro and preclinical tests indicate that SUNCs are approximately 10 times less toxic in human cells than bacteria. Unique chemical-physical characteristics such as particle size < 2 nm, a core composed of Ag0, and a shell of Ag +, Ag2+ , Ag3+ never observed before in stable form in ultra pure water, explain their remarkable redox properties Otto Cars (Lancet Glob. Health 9:6, 2021). Here we show that Argirium-SUNCs have strong antimicrobial properties also against resistant Aspergillus niger GM31 mycelia and spore inactivation (0.6 ppm). The membrane depolarization is a primary target leading to cell death as already observed in bacteria. Being effective against both bacteria and fungi Argirium-SUNCs represent a completely different tool for the treatment of infectious diseases.
SPLIT-PIN software enabling confocal and super-resolution imaging with a virtually closed pinhole
Authors: Di Franco Elisabetta , Costantino Angelita , Cerutti Elena , D’Amico Morgana , Privitera Anna P. , Bianchini Paolo , Vicidomini Giuseppe , Gulisano Massimo , Diaspro Alberto , Lanzanò Luca
Published: February 2023

In point-scanning microscopy, optical sectioning is achieved using a small aperture placed in front of the detector, i.e. the detection pinhole, which rejects the out-of-focus background. The maximum level of optical sectioning is theoretically obtained for the minimum size of the pinhole aperture, but this is normally prevented by the dramatic reduction of the detected signal when the pinhole is closed, leading to a compromise between axial resolution and signal-to-noise ratio. We have recently demonstrated that, instead of closing the pinhole, one can reach a similar level of optical sectioning by tuning the pinhole size in a confocal microscope and by analyzing the resulting image series. The method, consisting in the application of the separation of photons by lifetime tuning (SPLIT) algorithm to series of images acquired with tunable pinhole size, is called SPLIT-pinhole (SPLIT-PIN). Here, we share and describe a SPLIT-PIN software for the processing of series of images acquired at tunable pinhole size, which generates images with reduced out-of-focus background. The software can be used on series of at least two images acquired on available commercial microscopes equipped with a tunable pinhole, including confocal and stimulated emission depletion (STED) microscopes. We demonstrate applicability on different types of imaging modalities: (1) confocal imaging of DNA in a non-adherent cell line; (2) removal of out-of-focus background in super-resolved STED microscopy; (3) imaging of live intestinal organoids stained with a membrane dye.
Evaluation of cellular water exchange in a mouse glioma model using dynamic contrast-enhanced MRI with two flip angles
Authors: Kiser Karl , Zhang Jin , Das Ayesha Bharadwaj , Tranos James A. , Wadghiri Youssef Zaim , Kim Sungheon Gene
Published: February 2023

This manuscript aims to evaluate the robustness and significance of the water efflux rate constant (kio) parameter estimated using the two flip-angle Dynamic Contrast-Enhanced (DCE) MRI approach with a murine glioblastoma model at 7 T. The repeatability of contrast kinetic parameters and kio measurement was assessed by a test–retest experiment (n = 7). The association of kio with cellular metabolism was investigated through DCE-MRI and FDG-PET experiments (n = 7). Tumor response to a combination therapy of bevacizumab and fluorouracil (5FU) monitored by contrast kinetic parameters and kio (n = 10). Test–retest experiments demonstrated compartmental volume fractions (ve and vp) remained consistent between scans while the vascular functional measures (Fp and PS) and kio showed noticeable changes, most likely due to physiological changes of the tumor. The standardized uptake value (SUV) of tumors has a linear correlation with kio (R2 = 0.547), a positive correlation with Fp (R2 = 0.504), and weak correlations with ve (R2 = 0.150), vp (R2 = 0.077), PS (R2 = 0.117), Ktrans (R2 = 0.088) and whole tumor volume (R2 = 0.174). In the treatment study, the kio of the treated group was significantly lower than the control group one day after bevacizumab treatment and decreased significantly after 5FU treatment compared to the baseline. This study results support the feasibility of measuring kio using the two flip-angle DCE-MRI approach in cancer imaging.
Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools
Authors: Wagle Swapnil , Smith Richard D. , Dominic Anthony J. , DasGupta Debarati , Tripathi Sunil Kumar , Carlson Heather A.
Published: February 2023

Binding MOAD is a database of protein–ligand complexes and their affinities with many structured relationships across the dataset. The project has been in development for over 20 years, but now, the time has come to bring it to a close. Currently, the database contains 41,409 structures with affinity coverage for 15,223 (37%) complexes. The website BindingMOAD.org provides numerous tools for polypharmacology exploration. Current relationships include links for structures with sequence similarity, 2D ligand similarity, and binding-site similarity. In this last update, we have added 3D ligand similarity using ROCS to identify ligands which may not necessarily be similar in two dimensions but can occupy the same three-dimensional space. For the 20,387 different ligands present in the database, a total of 1,320,511 3D-shape matches between the ligands were added. Examples of the utility of 3D-shape matching in polypharmacology are presented. Finally, plans for future access to the project data are outlined.
Spectro-temporal acoustic elements of music interact in an integrated way to modulate emotional responses in pigs
Authors: Zapata Cardona Juliana , Ceballos Maria Camila , Tarazona Morales Ariel Marcel , David Jaramillo Edimer , de Jesús Rodríguez Berardo
Published: February 2023

Music is a complex stimulus, with various spectro-temporal acoustic elements determining one of the most important attributes of music, the ability to elicit emotions. Effects of various musical acoustic elements on emotions in non-human animals have not been studied with an integrated approach. However, this knowledge is important to design music to provide environmental enrichment for non-human species. Thirty-nine instrumental musical pieces were composed and used to determine effects of various acoustic parameters on emotional responses in farm pigs. Video recordings (n = 50) of pigs in the nursery phase (7–9 week old) were gathered and emotional responses induced by stimuli were evaluated with Qualitative Behavioral Assessment (QBA). Non-parametric statistical models (Generalized Additive Models, Decision Trees, Random Forests, and XGBoost) were applied and compared to evaluate relationships between acoustic parameters and pigs’ observed emotional responses. We concluded that musical structure affected emotional responses of pigs. The valence of modulated emotions depended on integrated and simultaneous interactions of various spectral and temporal structural components of music that can be readily modified. This new knowledge supports design of musical stimuli to be used as environmental enrichment for non-human animals.
Crystal electric field level scheme leading to giant magnetocaloric effect for hydrogen liquefaction
Authors: Terada Noriki , Mamiya Hiroaki , Saito Hiraku , Nakajima Taro , Yamamoto Takafumi D. , Terashima Kensei , Takeya Hiroyuki , Sakai Osamu , Itoh Shinichi , Takano Yoshihiko , Hase Masashi , Kitazawa Hideaki
Published: February 2023

In recent years, magnetic refrigeration has attracted considerable attention for hydrogen liquefaction. Most materials used for magnetic refrigeration contain heavy rare earth ions with complex crystalline electric field energy splittings, whose effect on the magnetic entropy change ΔSM has not been systematically studied. In particular, the theoretical upper limits of ∣ΔSM∣ for general heavy earth cases are unknown. Here, we show that the crystalline electric field level schemes result in a large ΔSM for general heavy rare earth cases. We provide a specific example of the magnetic refrigeration material HoB2 using inelastic neutron scattering experiments combined with mean-field calculations with crystal field splitting and exchange interactions. The relationship between ΔSM and crystal field parameters presented in this study can be useful for developing compounds with a large ∣ΔSM∣ and advancing the design of magnetic refrigeration materials.
Exploration of utility of combined optical photothermal infrared and Raman imaging for investigating the chemical composition of microcalcifications in breast cancer
Authors: Bouzy Pascaline , Lyburn Iain D. , Pinder Sarah E. , Scott Robert , Mansfield Jessica , Moger Julian , Greenwood Charlene , Bouybayoune Ihssane , Cornford Eleanor , Rogers Keith , Stone Nick
Published: February 2023

We aim to develop a protocol for efficiently analysing breast microcalcifications and their microenvironment in detail by combining O-PTIR and Raman spectroscopy at the same time, the same location and the same high resolution (0.5 μm).
Multifunctional zwitterionic microneedle dressings for accelerated healing of chronic infected wounds in diabetic rat models
Authors: Cai Yuqing , Xu Xiaodong , Wu Minmin , Liu Jiaqi , Feng Jie , Zhang Jing
Published: February 2023

Multi-effective treatment of diabetic chronic wounds has been achieved with a single multifunctional degradable and removable zwitterionic microneedle dressing.
Switchable multipath cascade cyclization to synthesize bicyclic lactams and succinimidesviachemodivergent reaction
Authors: Song Yimei , Wu Chaofei , Zhang Jinhai , Zhang Wenhai , Qin Xin , Yang Yixiao , Kang Guowei , Jiang Jun , Liu Hongxin
Published: February 2023

Herein, a novel chemodivergent reaction of switchable multipath cascade cyclization was developed to efficiently synthesize γ-lactone fused γ-lactams and succinimide fused hemiketals.
Conformational landscapes of artificial peptides predicted by various force fields: are we ready to simulate β-amino acids?
Authors: Park Jihye , Lee Hee-Seung , Kim Hyungjun , Choi Jeong-Mo
Published: February 2023

We assessed three popular force fields, AMBER ff14SB, CHARMM36m, and OPLS-AA/L in predicting conformational propensities of a β-peptide foldamer in different solvent conditions.
Wilkinson-type catalysts in ionic liquids for hydrogenation of small alkenes: understanding and improving catalyst stability
Authors: Kratzer Eva , Schötz Simon , Maisel Sven , Blaumeiser Dominik , Khan Antara Sharmin , Ewald Leon , Dotzel Daniel , Haumann Marco , Görling Andreas , Korth Wolfgang , Jess Andreas , Retzer Tanja
Published: February 2023

We apply supported ionic liquid phase (SILP) catalysts to hydrogenate small 1-alkenes in a continuous fixed-bed reactor. We rationalize the origin of catalyst decomposition via IR spectroscopy and adapt the catalyst design for improved stability.
Synthesis, photophysical characterization, and aerobic redox reactivity of electron-rich tellurorhodamine photocatalysts
Authors: Rettig Irving D. , Halvorsen Kristine M. , McCormick Theresa M.
Published: February 2023

A series of tellurorhodamine dyes photocatalytically oxidize silanes to silanols with visible light, oxygen, and water with substituent dependent rates.
Laboratory and field evaluation of a low-cost methane sensor and key environmental factors for sensor calibration
Authors: Lin Joyce J. Y. , Buehler Colby , Datta Abhirup , Gentner Drew R. , Koehler Kirsten , Zamora Misti Levy
Published: February 2023

Low-cost electrochemical methane sensor shows improved measurement accuracy after corrections for carbon monoxide, absolute humidity, temperature, and adjusting for time of day in an urban environment.
Nano-scaled hydrophobic confinement of aqueous electrolyte by a nonionic amphiphilic polymer for long-lasting and wide-temperature Zn-based energy storage
Authors: Niu Ben , Li Zhengang , Luo Die , Ma Xinyu , Yang Qingshan , Liu Yu-E , Yu Xiaoyu , He Xianru , Qiao Yu , Wang Xin
Published: February 2023

Trace addition of a hydrophilically tuned nonionic amphiphilic polymer additive enables hydrophobic confinement of aqueous electrolyte that considerably prolongs the cycle life of aqueous Zn-ion devices and widens the temperature of operation.
Ameliorating effects of Hericium erinaceus polysaccharides on intestinal barrier injury in immunocompromised mice induced by cyclophosphamide
Authors: Tian Baoming , Wang Peiyi , Xu Tianrui , Cai Ming , Mao Rongliang , Huang Liangshui , Sun Peilong , Yang Kai
Published: February 2023

Hericium erinaceus polysaccharides improve intestinal barrier injury in immunodeficient mice induced by cyclophosphamide.
Organ-on-a-chip with integrated semitransparent organic electrodes for barrier function monitoring
Authors: Marrero Denise , Guimera Anton , Maes Laure , Villa Rosa , Alvarez Mar , Illa Xavi
Published: February 2023

We propose an OoC with semitransparent PEDOT:PSS electrodes for barrier function monitoring where we evaluate barrier tightness, integrity, and the intercellular cleft of intestinal cells.
Design, synthesis and biological evaluation of new eugenol derivatives containing 1,3,4-oxadiazole as novel inhibitors of thymidylate synthase
Authors: Alam Mohammad Mahboob , Elbehairi Serag Eldin I. , Shati Ali A. , Hussien Rania A. , Alfaifi Mohammad Y. , Malebari Azizah M. , Asad Mohammad , Elhenawy Ahmed A. , Asiri Abdullah M. , Mahzari Ali M. , Alshehri Reem F. , Nazreen Syed
Published: February 2023

We report the preparation and cytotoxicity of two new eugenol derivatives that contain 1,3,4-oxadiazole, as novel inhibitors of thymidylate synthase; these derivatives are shown to be promising chemotherapeutic agents.
Self-assembled nanoflower-like FeSe2/MoSe2 heterojunction anode with enhanced kinetics for superior-performance Na-ion half/full batteries
Authors: Li Shengkai , Zhang Haiyan , Cao Yuliang , Zhang Shangshang , Liu Zhenjiang , Yang Changsheng , Wang Yan , Wan Baoshan
Published: February 2023

Transition metal selenides are a research hotspot in sodium-ion batteries (SIBs).
Direct synthesis of phosphorotrithioates from [TBA][P(SiCl3)2] and disulfides
Authors: Luo Hui , Li Ming , Wang Xi-Cun , Quan Zheng-Jun
Published: February 2023

Sulfur-containing organophosphorus molecules have played a pivotal role in organic chemistry, thereby motivating researchers worldwide to establish S–P bonds from more environmentally friendly phosphorus sources.
Matrix metalloproteinase profiling and their roles in disease
Authors: Chang Mayland
Published: February 2023

Dysregulation of MMPs and/or ADAMs occurs in DFUs, PUs, IPF, pterygium, and GBM. The batimastat affinity resin binds only to active MMPs/ADAMs, which are identified by proteomics. Selective inhibitors are used to determine the role of the MMP/ADAM.
Synthesis and comparative study of the structural and optical properties of binary ZnO-based composites for environmental applications
Authors: Ben Salem B. , Essalah G. , Ben Ameur S. , Duponchel B. , Guermazi H. , Guermazi S. , Leroy G.
Published: February 2023

The development of photoactive systems to solve serious environmental problems is a key objective of researchers and remains a real challenge.
Inverse ‘intra-lattice’ charge transfer in nickel–molybdenum dual electrocatalysts regulated by under-coordinating the molybdenum center
Authors: Parvin Sahanaz , Bothra Neha , Dutta Supriti , Maji Mamoni , Mura Maglu , Kumar Ashwani , Chaudhary Dhirendra K. , Rajput Parasmani , Kumar Manvendra , Pati Swapan K. , Bhattacharyya Sayan
Published: February 2023

An unorthodox intra-lattice ‘inverse’ charge transfer occurs from the undercoordinated Mo-center to neighbouring Ni-centers in the Ni73Mo alloy (−) and NiMo-hydroxide (+). The self-supported couple splits alkaline water at 1.48 V at 10 mA cm−2.
A chlorogenic acid functional strategy of anti-inflammation, anti-coagulation and promoted endothelial proliferation for bioprosthetic artificial heart valves
Authors: Chen Xiaotong , Yu Tao , Kong Qunshou , Xu Hong , Zhao Zhiyu , Li Gaocan , Fan Haojun , Wang Yunbing
Published: February 2023

A kind of functional BHV material has been exploited which exhibits superior anti-inflammation, improved anti-coagulation, minimal calcification and promoted proliferation of endothelial cells.
High temperature microwave absorbing materials
Authors: Xia Qianshan , Han Zhao , Zhang Zhichun , Huang Zhiyuan , Wang Xuetao , Chang Jing , Chen Qingguo , Chen Minghua
Published: February 2023

This review introduces and discusses the recent progress in high temperature microwave absorbing materials, including their loss mechanisms, preparation methods, structures and electromagnetic properties.
Charge fluctuation drives anion rotation to enhance the conductivity of Na11M2PS12 (M = Si, Ge, Sn) superionic conductors
Authors: Hu Liangyu , Yang Jitai , Zhai Yu , Yang Jing , Li Hui
Published: February 2023

The charge-fluctuation of the MS4 anions which is governed by the differential capacitance of the MS4 promotes the rotation of PS4 anions. This rotation enhances cation migration by reducing the transport energy barrier.
Identifying magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage: a density functional theory based particle swarm optimization investigation
Authors: Ma Qitang , Zhu Houyu , Liu Dongyuan , Li Rui , Li Tuya , Ren Hao , Zhao Wen , Pan Yuan , Liu Yunqi , Guo Wenyue
Published: February 2023

Density functional theory based particle swarm optimization calculations were performed to identify magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage.
Ratiometric luminescent sensing of a biomarker for sugar consumption in an aqueous medium using a Cu(ii) coordination polymer
Authors: Somnath  , Ahmad Musheer , Siddiqui Kafeel Ahmad
Published: February 2023

[Cu(Hadp)2(Bimb)]n(KA@CP-S3) exhibits promising photocatalytic degradation for dyes and excellent luminescent sensor for hazardous anions, metal ions, antibiotics, sucrose and biomarkers.
Vacuum UV photodesorption of organics in the interstellar medium: an experimental study of formic acid HCOOH and methyl formate HCOOCH3-containing ices
Authors: Bertin Mathieu , Basalgète Romain , Ocaña Antonio J. , Féraud Géraldine , Romanzin Claire , Philippe Laurent , Michaut Xavier , Fillion Jean-Hugues
Published: February 2023

The UV photodesorption of neutrals from ices comprising HCOOH and HCOOCH3 is studied. Photodesorption yields are provided from a variety of different desorbing species, highlighting the preponderant role played by photodissociation of the organics.
Study on molecular mechanisms of CD4 dependency and independency of HIV-1 gp120
Authors: Liu Meng-Ting , Shen Jian-Xin , Li Xin-Wei , Yang Li , Li Yi , Sang Peng , Yang Li-Quan
Published: February 2023

Different HIV-1 strains have different antibody neutralization phenotypes (or CD4-dependencies).
Fungicide-inspired precursors of π-allylpalladium intermediates for palladium-catalyzed decarboxylative cycloadditions
Authors: Li Kuan , Zhen Shuo , Wang Wang , Du Juan , Yu Songcheng , Wu Yongjun , Guo Hongchao
Published: February 2023

Fungicide-inspired new precursors of π-allylpalladium intermediates.
Green synthesis of glucose-capped stable silver nanoparticles: a cost-effective sensor for the selective detection of Hg2+ ions in aqueous solutions
Authors: Pattnaik Chinmayee , Mishra Ritisnigdha , Sahu Ashok K. , Sahoo Laxmi Narayan , Sahoo Naba K. , Tripathy Sukanta Kumar , Sahoo Satyanarayan
Published: February 2023

We, herein, report green synthesis of glucose-capped stable silver nanoparticles using Ocimum sanctum (tulsi) leaf extract for selective detection of Hg2+ ions in an aqueous solution.
Multiplexed and continuous microfluidic sensors using dynamic complex droplets
Authors: Barua Baishali , Durkin Tyler J. , Beeley Isabel M. , Gadh Aakanksha , Savagatrup Suchol
Published: February 2023

The combination of emissive complex droplets and PDMS microfluidic devices offers a promising framework for real-time, continuous, and multiplexed sensing platform.
Universal assembly of ordered Ag nanowire micromesh conductors on arbitrary substrates by manipulating the contact angle
Authors: Sun Bowen , Xu Jing , Hong Wang , Fu Zhiwei , Zheng Shouguo , Zhu Zede , Cai Rong , Qian Kai
Published: February 2023

A facile template-less spray-assembly strategy for ordered Ag nanowires micromesh (Ag NMs) fabrication is proposed inspired by the coffee ring effect, where the Ag NMs can be achieved on arbitrary substrates by manipulating the contact angle.
Astrocytes regulate inhibitory neurotransmission through GABA uptake, metabolism, and recycling
Authors: Andersen Jens V. , Schousboe Arne , Wellendorph Petrine
Published: February 2023

Synaptic regulation of the primary inhibitory neurotransmitter γ-aminobutyric acid (GABA) is essential for brain function. Cerebral GABA homeostasis is tightly regulated through multiple mechanisms and is directly coupled to the metabolic collaboration between neurons and astrocytes. In this essay, we outline and discuss the fundamental roles of astrocytes in regulating synaptic GABA signaling. A major fraction of synaptic GABA is removed from the synapse by astrocytic uptake. Astrocytes utilize GABA as a metabolic substrate to support glutamine synthesis. The astrocyte-derived glutamine is subsequently transferred to neurons where it serves as the primary precursor of neuronal GABA synthesis. The flow of GABA and glutamine between neurons and astrocytes is collectively termed the GABA-glutamine cycle and is essential to sustain GABA synthesis and inhibitory signaling. In certain brain areas, astrocytes are even capable of synthesizing and releasing GABA to modulate inhibitory transmission. The majority of oxidative GABA metabolism in the brain takes place in astrocytes, which also leads to synthesis of the GABA-related metabolite γ-hydroxybutyric acid (GHB). The physiological roles of endogenous GHB remain unclear, but may be related to regulation of tonic inhibition and synaptic plasticity. Disrupted inhibitory signaling and dysfunctional astrocyte GABA handling are implicated in several diseases including epilepsy and Alzheimer’s disease. Synaptic GABA homeostasis is under astrocytic control and astrocyte GABA uptake, metabolism, and recycling may therefore serve as relevant targets to ameliorate pathological inhibitory signaling.
Multimodal Development in Children's Narrative Speech: Evidence for Tight Gesture–Speech Temporal Alignment Patterns as Early as 5 Years Old
Authors: Florit-Pons Júlia , Vilà-Giménez Ingrid , Rohrer Patrick Louis , Prieto Pilar
Published: February 2023

Purpose:

This study aims to analyze the development of gesture–speech temporal alignment patterns in children's narrative speech from a longitudinal perspective and, specifically, the potential differences between different gesture types, namely, gestures that imagistically portray or refer to semantic content in speech (i.e., referential gestures) and those that lack semantic content (i.e., non-referential gestures).

Method:

This study uses an audiovisual corpus of narrative productions (
n
= 332) from 83 children (43 girls, 40 boys) who participated in a narrative retelling task at two time points in development (at 5–6 and 7–9 years of age). The 332 narratives were coded for both manual co-speech gesture types and prosody. Gestural annotations included gesture phasing (i.e., preparation, stroke, hold, and recovery) and gesture types (in terms of referentiality, i.e., referential and non-referential), whereas prosodic annotations included pitch-accented syllables.

Results:

Results revealed that by ages 5–6 years, children already temporally aligned the stroke of both referential and non-referential gestures with pitch-accented syllables, showing no significant differences between these two gesture types.

Conclusions:

The results of the present study contribute to the view that both referential and non-referential gestures are aligned with pitch accentuation, and therefore, this is not only a characteristic of non-referential gestures. Our results also add support to McNeill's phonological synchronization rule from a developmental perspective and indirectly back up recent theories about the biomechanics of gesture–speech alignment, suggesting that this is an inherent ability of oral communication.