bluuebunny/crossref_metadata_2025_split huggingface dataset:
In Silicoprediction of inhibitors for multiple transporters via machine learning methods
Authors: Duan Hao , Lou Chaofeng , Gu Yaxin , Wang Yimeng , Li Weihua , Liu Guixia , Tang Yun 
Published: January 2024

AbstractTransporters play an indispensable role in facilitating the transport of nutrients, signaling molecules and the elimination of metabolites and toxins in human cells. Contemporary computational methods have been employed in the prediction of transporter inhibitors. However, these methods often focus on isolated endpoints, overlooking the interactions between transporters and lacking good interpretation. In this study, we integrated a comprehensive dataset and constructed models to assess the inhibitory effects on seven transporters. Both conventional machine learning and multi‐task deep learning methods were employed. The results demonstrated that the MLT‐GAT model achieved superior performance with an average AUC value of 0.882. It is noteworthy that our model excels not only in prediction performance but also in achieving robust interpretability, aided by GNN‐Explainer. It provided valuable insights into transporter inhibition. The reliability of our model's predictions positioned it as a promising and valuable tool in the field of transporter inhibition research. Related data and code are available athttps://gitee.com/wutiantian99/transporter_code.git
Servo navigators: Linear regression and feedback control for rigid‐body motion correction
Authors: Ulrich Thomas , Riedel Malte , Pruessmann Klaas P. 
Published: January 2024

AbstractPurposeNavigator‐based correction of rigid‐body motion reconciling high precision with minimal acquisition, minimal calibration and simple, fast processing.MethodsA short orbital navigator (2.3 ms) is inserted in a three‐dimensional (3D) gradient echo sequence for human head imaging. Head rotation and translation are determined by linear regression based on a complex‐valued model built either from three reference navigators or in a reference‐less fashion, from the first actual navigator. Optionally, the model is expanded by global phase and field offset. Run‐time scan correction on this basis establishes servo control that maintains validity of the linear picture by keeping its expansion point stable in the head frame of reference. The technique is assessed in a phantom and demonstrated by motion‐corrected imaging in vivo.ResultsThe proposed approach is found to establish stable motion control both with and without reference acquisition. In a phantom, it is shown to accurately detect motion mimicked by rotation of scan geometry as well as change in global B0. It is demonstrated to converge to accurate motion estimates after perturbation well beyond the linear signal range. In vivo, servo navigation achieved motion detection with precision in the single‐digit range of micrometers and millidegrees. Involuntary and intentional motion in the range of several millimeters were successfully corrected, achieving excellent image quality.ConclusionThe combination of linear regression and feedback control enables prospective motion correction for head imaging with high precision and accuracy, short navigator readouts, fast run‐time computation, and minimal demand for reference data.
A comprehensive review of numerical simulation methods for hydraulic fracturing
Authors: Ismail Atif , Azadbakht Saman 
Published: January 2024

AbstractHydraulic fracturing unlocks previously inaccessible hydrocarbons in unconventional reservoirs by creating artificial pathways in the unconventional reservoir. Numerical simulation expands the scope of hydraulic fracturing design for various reservoir conditions. This review paper explores the synergy between numerical simulation and hydraulic fracturing modeling, focusing on critical elements like geomechanical behavior, geological conditions, and fluid dynamics. Analytical models in hydraulic fracturing design are discussed to underscore their foundational importance. The assumption of constant fracture height limits the application of Perkins–Kern–Nordgren model (PKN) and Kristianovich‐Geertsma‐de Klerk model (KGD). Radial models assume 3D flow but lack reliability in nonradial settings, and the Pseudo 3D model (P3D) shares PKN's assumptions with variable fracture height, sacrificing some details for efficiency. Planar 3D model (PL3D) enhances accuracy by discarding PKN's elastic response assumption but requires extended computation. Unconventional fracture model is effective for complex scenarios but relies on DFN modeling parameters for accuracy. The choice of numerical simulation method in hydraulic fracturing depends on the specific aspect studied, each with its strengths and limitations. For instance, boundary element methods are efficient for exterior problems, finite element modeling suits 3D nonplanar fractures, and the extended finite element method excels in hydraulic and natural fracture interactions. Peridynamics shows potential but needs further development for cost‐effectiveness. PFC and UDEC/3DEC‐based simulations can explore microscopic mechanisms. Combining these methods with other approaches provides a comprehensive study of realistic reservoir conditions. This review guides the selection of a suitable numerical simulation methodology based on the study's scope.
Modeling flow through tubes and annuli with liquid‐infused surfaces for enhanced stability of the fluid‐fluid interface
Authors: Zimmermann Sebastian , Bold Ellen , Oesterschulze Egbert , Chijiwa Munehiro , Schäfer Mareike , L'huillier Johannes , Schönecker Clarissa 
Published: January 2024

AbstractSuperhydrophobic (SHS) and liquid‐infused surfaces (LIS) have shown great potential in various engineering applications. Due to their heterogeneous surface properties, a mathematical description of the flow behavior along such surfaces is challenging. Circular textured surfaces are of particular importance. They are modeled as either axially traversed tubes or annuli consisting of no‐slip walls that are padded with rotationally symmetric finite‐shear regions. The latter represents a viscous interaction zone with a second fluid, assumed with layer thickness zero. Zimmermann and Schönecker provide analytical equations that describe the flow field and effective slip length for such geometries. They are applicable to Newtonian fluids of arbitrary viscosity ratio. This article emphasizes the development of principles and guidelines for the design of SHS and LIS to enhance sliding effects, based on these analytical models. The approach presented here facilitates an geometric evaluation of slippery circular surfaces, aiming to offer insights for the design. Through this research, the potential for significant energy savings and enhanced fluid transport performance can be realized, contributing to the development of more efficient fluid engineering systems.
Cold atmospheric‐pressure plasma selectively inhibits glioblastoma via DNA damage and AKT dephosphorylation in vitro and in vivo
Authors: Chen Yinan , Qiao Xiaolong , Liu Changqing , Zhang Jin , Sun Tao , Kong Ling , Zhang Xinru , Song Wencheng , Cheng Chuandong , Ni Guohua 
Published: January 2024

AbstractIn this work, the effects of cold atmospheric‐pressure plasma (CAP) on glioblastoma are evaluated comprehensively. After CAP treatment, U251 cell viability, migration, and invasion functions were inhibited, while an appropriate dose of CAP had no inhibitory effect on human brain glial cell line cells. Western blots indicated that expression of caspase‐3 was upregulated with ki‐67 expression downregulated. Moreover, mitochondrial membrane potential decreased, and energy metabolisms of U251 cells were influenced afterward. TUNEL assays and comet assays suggested the DNA damage of U251 cells after CAP treatment. Furthermore, as one of the DNA damage responses associated pathways, the AKT (AKT8 virus oncogene cellular homolog) signaling pathway was also indicated in the work. The findings raise great promise for clinical applications of CAP in glioblastoma treatments.
Critical micellar concentration determination of pure phospholipids and lipid‐raft and their mixtures with cholesterol
Authors: Serravalle Sofia , Pisano Martina , Sciacca Michele F. M. , Salamone Nancy , Sicali Luciano , Mazzara Giuseppe , Costa Luca , La Rosa Carmelo 
Published: January 2024

AbstractPhospholipids in biological membranes establish a chemical equilibrium between free phospholipids in the aqueous phase (CMC) and self‐assembled phospholipids in vesicles, keeping the CMC constant. The CMC is different for each phospholipid, depends on the amount of cholesterol, and, according to the lipid‐chaperone hypothesis, controls the interaction between free phospholipids and amyloidogenic proteins (such as amylin, amyloid‐β, and α‐synuclein, all of which are, respectively, associated with a different proteinopathy), which governs the formation of a toxic complex between free lipids and proteins that leads to membrane destruction. Here, we provide quantitative measurements of CMCs and bilayer stability of pure phospholipids, lipid rafts, and their mixture with cholesterol by fluorescence methods (using pyrene as a probe) and light scattering techniques (resonance Rayleigh scattering and fixed‐angle light scattering) performed on LUVs, as well as AFM to measure LUV dimensions. Also, we test the lipid‐chaperone hypothesis on human IAPP interacting with different mixture of POPC cholesterol. Stated the importance of CMC in membrane stability and protein aggregation processes, these results could be a starting point for the development of a quantitative kinetic model for the lipid chaperone hypothesis.
Transporting randomized trial results to estimate counterfactual survival functions in target populations
Authors: Cao Zhiqiang , Cho Youngjoo , Li Fan 
Published: January 2024

AbstractWhen the distributions of treatment effect modifiers differ between a randomized trial and an external target population, the sample average treatment effect in the trial may be substantially different from the target population average treatment, and accurate estimation of the latter requires adjusting for the differential distribution of effect modifiers. Despite the increasingly rich literature on transportability, little attention has been devoted to methods for transporting trial results to estimate counterfactual survival functions in target populations, when the primary outcome is time to event and subject to right censoring. In this article, we study inverse probability weighting and doubly robust estimators to estimate counterfactual survival functions and the target average survival treatment effect in the target population, and provide their respective approximate variance estimators. We focus on a common scenario where the target population information is observed only through a complex survey, and elucidate how the survey weights can be incorporated into each estimator we considered. Simulation studies are conducted to examine the finite‐sample performances of the proposed estimators in terms of bias, efficiency and coverage, under both correct and incorrect model specifications. Finally, we apply the proposed method to assess transportability of the results in the Action to Control Cardiovascular Risk in Diabetes—Blood Pressure (ACCORD‐BP) trial to all adults with Diabetes in the United States.
Hesperetin promotes diabetic wound healing by inhibiting ferroptosis through the activation of SIRT3
Authors: Yu Xianbin , Liu Zhixuan , Yu Yitian , Qian Chengjie , Lin Yuzhe , Jin Shuqing , Wu Long , Li Shi 
Published: January 2024

AbstractHesperetin (HST) is a flavonoid compound naturally occurring in citrus fruits and is widespread in various traditional medicinal herbs such as grapefruit peel, orange peel, and tangerine peel. These plant materials are commonly used in traditional Chinese medicine to prepare herbal remedies. The study aimed to investigate the potential molecular mechanisms through which HST reduces ferroptosis in human umbilical vein endothelial cells (HUVECs) and promotes angiogenesis and wound healing. We employed network pharmacology to predict the downstream targets affected by HST. The expression of markers related to ferroptosis was assessed through Western blot (WB) and polymerase chain reaction. Intracellular levels of ferroptosis‐related metabolism were examined using glutathione/oxidized glutathione (GSH/GSSG) and malondialdehyde (MDA) assay kits. Mitochondrial status and iron levels within the cells were investigated through staining with Mitosox, FerroOrange, and JC1 staining. Potential downstream direct targets of HST were identified using molecular docking. Additionally, wound healing and neovascularization within the wound site were analyzed using various methods including HE staining, Masson's staining, immunohistochemistry, and Doppler hemodynamics assessment. HST effectively inhibits the elevated levels of intracellular ferroptosis stimulated by ERASTIN. Furthermore, we observed that HST achieves this inhibition of ferroptosis by activating SIRT3. In a diabetic rat wound model, HST significantly promotes wound healing, reducing levels of tissue ferroptosis, consistent with our in vitro findings. This study demonstrates that HST can inhibit the progression of ferroptosis and protect the physiological function of HUVECs by activating SIRT3. HST holds promise as a natural compound for promoting diabetic wound healing.
Inflammatory endobronchial polyps unleashing recurrent pneumothorax: A case report
Authors: Daut Ummi Nadira , Faisal Thena Muhammad Halmii , Hui‐Xin Tan , Nasaruddin Mona Zaria , Abdul Rahaman Jamalul Azizi 
Published: January 2024

AbstractInflammatory endobronchial polyps (IEPs) are rare benign lesions that originate from the bronchial mucosa. While pneumothorax is a well‐known complication of various pulmonary conditions, its association with IEPs is exceedingly uncommon and poorly understood. This case report presents a unique and explosive encounter of a patient with an inflammatory endobronchial polyp who experienced a pneumothorax, shedding light on the clinical presentation, diagnostic challenges, and management strategies for this rare entity.
Unnatural Phosphorus‐Containing α‐Amino Acids and Their N‐FMOC Derivatives: Synthesis and In Vitro Investigation of Anticholinesterase Activity
Authors: Dadayan Ani S. , Mkrtchyan Anna F. , Poghosyan Atravazd S. , Dadayan Slavik A. , Stepanyan Lala A. , Israyelyan Monika H. , Tovmasyan Anna S. , Tsaturyan Avetis H. , Hovhannisyan Nona A. , Topuzyan Vigen O. , Sargsyan Tatevik H. , Saghyan Ashot S. 
Published: January 2024

AbstractEnantiomerically enriched phosphorus‐containing α‐amino acids were synthesized by the method of asymmetric synthesis, using Ni(II) square planar complex of dehydroalanine as an initial complex. After acidic hydrolysis, α‐amino acids with high enantiomeric purity were isolated. At the next stage, Fmoc derivatives of the obtained α‐amino acids were synthesized (ee >99 %). Synthesized α‐amino acids and their Fmoc derivatives exhibited anticholinesterase activity, inhibiting AChE and BuChE. At the same time, the antiacetylcholinesterase activity ranged from 14 to 77 %, and (S)‐2‐((((9H‐fluoren‐9‐yl)methoxy)carbonyl)amino)‐3‐(diisopropoxyphosphoryl) propanoic acid showed relatively high activity (77.9 %). In the case of studying the antibutyrylcholinesterase properties, the activity ranged from 4 to 71 %, and (S)‐2‐amino‐3‐(diisopropoxyphosphoryl)propanoic acid showed high activity (71 %).
Entwurfs‐ und Ausführungsplanung der Ruhr‐ und Hafenkanalbrücke in Duisburg
Authors: Engelke Nils , Frickel Jörg , Ebers‐Ernst Jeannette 
Published: January 2024

AbstractDer Oberbürgermeister‐Karl‐Lehr‐Brückenzug in Duisburg hat als eine von vier Ruhrquerungen eine übergeordnete Erschließungsfunktion für den städtischen Verkehr und insbesondere für den Wirtschaftsstandort rund um den Duisburger Hafen. Infolge der gestiegenen Belastung durch den allgemeinen Verkehr sowie die Lieferverkehre des Hafens stellte der Brückenzug einen Engpass dar. Um der zunehmenden Verkehrsbelastung gerecht zu werden und die Leistungsfähigkeit zu erhöhen, müssen die bestehenden Verkehrsflächen des Brückenzugs ausgebaut werden. Eine Grundinstandsetzung und Erweiterung der vorhandenen, teils sehr alten Brückenbauwerke war aufgrund der Bauweise und des baulichen Zustands ausgeschlossen. Daher werden alle Bauwerke entlang des Brückenzugs durch Neubauten in gleicher Lage ersetzt. Der vorliegende Beitrag erläutert die wesentlichen Aspekte der Entwurfs‐ und Ausführungsplanung von Ruhr‐ und Hafenkanalbrücke, gibt Einblicke in die bauliche Umsetzung und informiert kompakt über das Gesamtprojekt.
Systemic innovation for countering violent radicalization: Systems engineering in a policy context
Authors: Clancy Timothy , Addison Bland , Pavlov Oleg , Palmer Erika , Saeed Khalid 
Published: January 2024

AbstractThis paper brings a systems engineering approach to policymaking in the context of violent radicalization. We test strategies to combat terrorism under the premise that violent radicalization is a complex system of social contagion resulting in terrorism. We built a simulation using DIME‐PMESII military standards to replicate a terror contagion occurring over 10 years in both physical and online environments under optimal, realistic, and worst‐case scenarios. We then tested antiterrorism, counterterrorism, and counter radicalization strategies as policy experiments in this simulation. These experiments identified four key dynamics relevant for developing policies to reduce terrorism. First, most well‐known policies are ineffective in containing terrorism driven by social contagion. Second, strategies generating backlash can become worse than doing nothing at all. Third, perceived grievance determines the carrying capacity of terrorism in a system, allowing disrupted networks to regenerate. Fourth, variable public support may result in sharp secondary waves of violence under certain contingencies. Experimenting with our model, we explore effective ways to address the violent radicalization problem.
Maternal perception of decreased fetal movements is independent of infant size
Authors: Stoke R. , Crawford K. , Jardine L. , Kumar S. 
Published: January 2024

ABSTRACTObjectiveFetal movements are often used as a surrogate for fetal wellbeing. Previous research suggests a link between maternal perception of decreased fetal movements (DFM) and small‐for‐gestational‐age (SGA) infants. The aim of this study was to investigate the association between maternal presentation with DFM and birth‐weight centile categories at a large Australian perinatal center.MethodsThis was a retrospective study of non‐anomalous singleton infants born at ≥ 28 + 0 weeks' gestation between January 2016 and October 2020 at the Mater Mothers' Hospital in Brisbane, Australia. The primary outcome was the rate of DFM according to birth‐weight centile category. Maternal demographic characteristics included age, body mass index, ethnicity, parity, medical conditions and previous stillbirth. The association between DFM and birth‐weight centile was evaluated using adjusted multinomial regression models. Robust standard errors were used to account for clustering at the patient level. Wald tests and Akaike's and Bayesian information criteria were used to evaluate models.ResultsOver the 5‐year study period, 45 042 women met the inclusion criteria. Of these, 6690 (14.9%) women presented with DFM. Of the DFM cohort, 80.9% (5411/6690) had only one presentation with DFM, and 19.1% (1279/6690) had two or more presentations. The overall stillbirth rate was similar in women with DFM (0.1% (8/6690)) and those without DFM (0.1% (50/38 352)). There was no association between DFM (either single or multiple) and infant birth‐weight centile.ConclusionsThis study suggests that presentation with DFM is not associated with infant size. Clinicians should consider additional risk factors and the overall clinical context when deciding appropriate management. DFM is not necessarily an indication for an immediate or urgent ultrasound scan to assess fetal size. © 2024 The Authors. Ultrasound in Obstetrics & Gynecology published by John Wiley & Sons Ltd on behalf of International Society of Ultrasound in Obstetrics and Gynecology.
Spatio‐temporal variability of public water supply characteristics and associated health hazards for children and adults in selected locations of Ambala, India
Authors: Kamboj Saloni , Singh Nirankar , Arora Naresh Kumar 
Published: January 2024

AbstractThe contamination of public water supply and groundwater resources is a major concern in many parts of developing nations. Polluted water poses serious health risks to humans and the environment. This research was conducted to investigate the seasonal variations of the water quality parameters in the public water supply. To assess the supply water quality in different blocks of Ambala District, hydro‐chemical analysis was conducted after a series of systematic sampling in various locations. The statistical tools for water quality indexing including water quality indexing (WQI), heavy metal pollution indexing (HMPI), pollution indexing (PI), overall pollution indexing (OPI), metal indexing (MI), and hazard indexing (HI) were used for data as well as the health hazard analysis through water pathway. Overall, 40 water samples were taken from the public water supply systems covering winter and summer seasons, and the levels of pH, total dissolved solids (TDS), EC, F−, Cl−, NO3−, SO42−, HCO3−, As, B, Cd, Co, Pb, Zn, Cr, Fe, and Mn were investigated. The weight arithmetic index method was used for WQI, and water pollution indices such as HMPI, PI, OPI, and MI were calculated using different models to check the severity of contamination. The mean hazard quotient and hazard index values calculated using the concentration levels of As, B, Cd, Co, Pb, Cr, Fe, Mn, Zn, F−, and NO3− reveal that supply water may pose a significant health risk to both adults and children that further varies with temporal and spatial changes. During both seasons, a high carcinogenic risk for both adults and children was observed in the studied area because of high levels of As, Pb, Cd, and NO3−.Practitioner Points
The quality of public supply water was assessed at the selected sites of Ambala, India.
High levels of NO3−, As, Cd, and Pb were observed posing a health risk to adults and children via water pathway.
95% of the samples qualified for the excellent water quality category with respect to the levels of F−, Cl−, NO3−, SO42−, HCO3−, pH, EC, and TDS.
Statistical analysis (HMPI, PI, MI, OPI, HI) using different models revealed water contamination with reference to the levels of NO3−, As, Pb, Cr, Ni, and Cd.
Immediate measures are needed to uphold the safety and health of the natives.