bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sustainable Pb(II) Removal and Recovery from Wastewater Using a Bioinspired Metal‐Phenolic Hybrid Membrane with Efficient Regeneration
Authors: Song Yaran , Zhang Manyu , Chen Zichang , Jian Meili , Ling Chen , Zhang Qingrui 
Published: December 2024

AbstractHigh‐performance adsorbents often require efficient selectivity in wastewater, recoverability, and ease of multiple regeneration cycles, but achieving this remains a significant challenge. We report a new strategy for the efficient removal of lead (Pb(II)) from contaminated water streams using an innovative tannic acid (TA)‐Fe(III)‐based metal‐phenolic network (MPN) hybrid membrane (MPN‐PAM). This novel membrane exploits the tunable pH‐sensitive coordination structure of the MPN to achieve selective removal and recovery of Pb(II) while enabling efficient membrane regeneration by filtration. This membrane demonstrates superior selectivity for Pb(II) with a removal efficiency of up to 98 % and an adsorption capacity of approximately 117.58 mg/g, even in the presence of high salinity, as well as coexisting heavy metals. The membrane maintains high Pb(II) removal efficiency over 20 consecutive cycles and 95 % efficiency over 10 regeneration cycles. Under continuous operation, it treats approximately 85 L per m2 of membrane, reducing Pb(II) concentrations to trace levels (~40 μg/L), meeting electroplating wastewater standard (GB21900‐2008). Additionally, even low concentrations of Pb(II) (<5 mg/L) are efficiently purified to below WHO drinking water standard (10 μg/L). The operational cost for treating Pb(II)‐contaminated wastewater is about $0.13 per ton, highlighting the cost‐effectiveness and potential for large‐scale application in wastewater treatment.
Supercritical CO2 in the Development of Highly Efficient Composite Cathodes for Li‐S Batteries
Authors: Shiva Shankar Lakshmi , Ovc‐Okene Derek , Székely Edit , Kőrösi Márton , Kun Robert 
Published: December 2024

AbstractConventional Li−S battery cathode synthesis routes are time‐consuming, energy‐intensive, use toxic solvents, and yet fail to effectively confine sulfur into carbon matrices, reducing the cathode efficiency. Supercritical CO₂ (scCO2) presents notable benefits as a “green solvent” due to its affordability, chemical inertness, recyclability, non‐flammability, and non‐toxicity. It eliminates the need for energy‐intensive post‐heat treatments, providing a more sustainable and efficient option. CO2 in supercritical state gains unique gas‐like and liquid‐like properties that enable precise sulfur loading, uniform encapsulation, and improved sulfur‐carbon interactions, which enhance conductivity and reaction kinetics. Recent studies show that cathodes prepared using scCO2 exhibit exceptional electrochemical performance, including long‐term cycling stability and high coulombic efficiency. The versatility of scCO2 in infiltrating various host architectures also makes it suitable for a wide range of cathode designs. Despite its tremendous potential, this advanced synthesis technology is often overlooked in textbooks, underscoring the need for awareness within the research community. This review highlights the remarkable features of scCO2 and examine up‐to‐date research progress, focusing on its application in developing high‐performance carbon/sulfur composite cathodes. An application‐focused audience would benefit from a summary of this review, as they reveal new Li−S cathode synthesis technologies that haven't been widely explored or discussed.
Antiseizure medication prescribing in people with Dravet syndrome: An analysis of real‐time administrative data
Authors: Xu Kevin Y. , Lin Binx Yezhe , Perry M. Scott , Nascimento Fábio A. 
Published: December 2024

AbstractSince 2018, three new antiseizure medications (ASMs) received FDA approval for Dravet syndrome (DS) in the U.S: cannabidiol, stiripentol, and fenfluramine. Yet, the uptake of these ASMs in routine clinical practice is unknown. We use new ICD‐10 codes for DS (implemented in 2020) to estimate ASM receipt in patients with DS. We analyzed the TriNetX Network, a real‐time electronic health record‐based dataset linked to prescription data encompassing all 50 states of the U.S. After identifying patients with health care encounters for DS in 2021 and 2022 (via ICD‐10 codes), we examined ASM prescribing in the year following a DS claim: 2022 and 2023, respectively. We retrieved 387 and 451 patients receiving claims for DS in 2021 and 2022, respectively. Clobazam, diazepam, valproate, midazolam, clonazepam, levetiracetam, and cannabidiol were the most common ASMs used (29%–44%). Stiripentol and fenfluramine prescribing was limited (7%–16%); these two ASMs, considered second‐line therapies in DS, were prescribed less often than ASMs considered third‐line or beyond. Cannabidiol, stiripentol, and fenfluramine prescribing rates remained nearly identical in the 2021 and 2022 cohorts. Our data suggests that stiripentol, fenfluramine, and, to an extent, cannabidiol may be underused in a large, diverse, primarily U.S.‐based population of patients with DS.Plain Language SummaryIn an analysis of routinely‐collected health care claims in the U.S., we found that the uptake of new antiseizure medications for Dravet Syndrome (i.e., stiripentol, fenfluramine, and cannabidiol) has been limited since 2022. Even though stiripentol and fenfluramine are considered second‐line treatments for Dravet syndrome, we found they were prescribed less frequently than medicines considered third‐line or beyond. These findings raise concern for underutilization of new antiseizure medications for Dravet syndrome in the United States.
Nutritional Supplementation to Preserve Healthy Lean Mass and Function During Periods of Pharmacological and Nonpharmacological‐Induced Weight Loss: Protocol for a Systematic Review and Meta‐Analysis
Authors: James Emily , Kelsey Ryan J. , Sargeant Jack A. , Henson Joe , Yates Tom , Wilkinson Thomas J. 
Published: December 2024

ABSTRACTBackground and AimsWeight loss without adequate anabolic stimuli can lead to reductions in lean, as well as adipose, tissue. Health benefits typically associated with weight loss are therefore attenuated, as body composition potentially shifts from an obese to sarcopenic/frail phenotype. In contrast to the traditional connotation of frailty, this might occur in younger adults and is characterized by reduced performance in functional tasks of daily living. Nutritional supplements as an adjunct to weight loss intervention could support the maintenance of lean mass, particularly if structured exercise is contraindicated. This systematic review aims to quantify the effect of nutritional supplements, without concurrent exercise, on lean mass in individuals undergoing pharmacological and nonpharmacological‐induced weight loss.MethodsThis protocol describes a prospective systematic review and meta‐analysis of randomized controlled trials investigating the effect of nutritional supplements on lean mass during weight loss. Comparison arms will not use nutritional supplements. Literature searches will be conducted using the following online databases: Embase, MEDLINE, Web of Science, Google Scholar, and OpenGrey. Outcome measures related to body composition, lean mass, skeletal muscle mass/size, or physical function will be extracted. Risk of bias will be assessed using the United States National Heart Lung and Blood Institute quality assessment tool for controlled intervention studies. A meta‐analysis will be conducted to synthesize comparable outcomes.ResultsThe results of this review will be reported in adherence to PRISMA (Preferred Reporting Items for Systematic Review and Meta‐Analysis Protocols) standards, and published in a peer‐reviewed journal.ConclusionThis study will be the first to systematically review nutritional interventions for the preservation or accretion of lean mass during weight loss. This review will identify gaps in the literature and inform the development of optimized weight loss strategies, for use in research and practice.Trial RegistrationInternational Prospective Register of Systematic Reviews: PROSPERO CRD42024521540.
Maternal oxygenation and fetal‐neonatal mortality among patients with COVID‐19 requiring advanced respiratory support in ICU: A multicenter prospective cohort study
Authors: Vasquez Daniela N. , Giannoni Roberto , Salvatierra Adriana , Cisneros Karina , Lafosse Diego , Escobar María F. , Montenegro Martín , Juárez Paula , Visani Lucía , Mandich Verónica , Barrozo Erika , Kirschbaum Mariana , Das Neves Andrea V. , Valenti María F. , Canseco María C. , Romero Ignacio , Macharé Pedro , Marquez Ana K. , Rodriguez Eva , Palacio Cristina , Rapela Laura , Amillategui Scenna José M. , Nuñez Rosshanna , Torres Sebastián , González Miguel A. , Franconieri Lorena , Nasner Daniela , Okurzaty Patricia , Plotnikow Gustavo A. , Intile Alfredo D. 
Published: December 2024

AbstractObjectiveTo explore the association of maternal characteristics, oxygenation, and mechanical ventilatory parameters with fetal and neonatal outcomes.MethodsThe present study was a multicenter, binational (Argentina/Colombia), prospective, cohort study, conducted in 21 intensive care units (ICUs) and including pregnant or postpartum patients with COVID‐19 pneumonia requiring advanced respiratory support and their fetuses/neonates. Advanced respiratory support was defined as high‐flow nasal cannula (HFNC), non‐invasive ventilation (NIV) or invasive mechanical ventilation (IMV).ResultsA total of 91 patients were admitted to 21 ICUs: 63 (69%) antepartum and 28 (31%) postpartum. Among those admitted antepartum (63), delivery was induced in 43 (68.3%), being the reasons mostly maternal (28/43; 65.1%). Of 71 births, 64 (90%) were preterm. A total of 14 fetal/neonatal losses (14/91;15.4%) occurred. The main differences between patients whose fetuses/neonates survived versus those who did not survive were in APACHE II (12 [7–15] vs. 16.5 [14–20]; P = 0.003), SOFA24 (4 [3–5] vs. 6.5 [5–8]; P = 0.001), gestational age at delivery (32.9 ± 3 vs. 27.6 ± 6.2; P = 0.014), acute respiratory distress syndrome (54 [70.1%] vs. 14 [100%]; P = 0.011), septic shock (26 [33.8%] vs. 9 [64.3%]; P = 0.031), IMV (55 [71.4%] vs. 14 [100%]; P = 0.019) and plateau pressure before delivery (23 [21–26] vs. 28 [27–30]; P = 0.019). The incidence of fetal/neonatal mortality among 47 pregnant patients requiring IMV with SpO2 < 95% versus SpO2 >95% before intubation was 12/35 (34.28%) versus 1/12 (8.33%), respectively; P = 0.163. The incidence of fetal/neonatal mortality among those with SpO2 <95% versus SpO2 >95% before delivery was 5/18 (27.77%) versus 8/29 (25.58%), respectively; P = 0.999.ConclusionThe vast majority of births were preterm. Among patients admitted antepartum, most deliveries were induced for maternal reasons. Fetal/neonatal losses were associated with gestational age at delivery, maternal severity of illness on admission and certain ventilatory parameters but not with maternal oxygenation, as is commonly the focus in these patients.
The accuracy of DNA methylation detection in endometrial cancer screening: A systematic review and meta‐analysis
Authors: Ran Ran , Wang Ming , Miao Jin Wei 
Published: December 2024

AbstractObjectiveDNA methylation is the hallmark of early endometrial cancer and can be detected through non‐invasive methods. The present study systematically reviewed the efficacy of DNA methylation detection for endometrial cancer screening through exfoliative cytology.MethodsA systematic literature review was performed through the following databases from inception to October 7, 2024: PubMed, Embase, and the Cochrane Library. Studies on DNA methylation detection for endometrial cancer screening through exfoliative cytology were included. The study was conducted according to the Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines. The relevant variables included cytologic sample type, methylated genes, and marker performance (i.e., AUC value, sensitivity, specificity, and the corresponding 95% confidence interval [CI]), as well as the bias risk assessment according to the Cochrane Collaboration tool (Cochrane Intervention Systematic Review Guide 5.1.0).ResultsA total of 31 genes were selected from 20 studies as methylation markers for endometrial cancer detection in cytologic specimens. A total of 19 methylation markers for endometrial cancer detection with an area under the curve value from 0.80 to 0.97 were selected from 10 studies.ConclusionCytology‐based DNA methylation markers are feasible and accurate non‐invasive methods for the early detection of endometrial cancer screening in high‐risk populations.
Diversity, equity, inclusion, and accessibility: Alignment with the mission and core values of the American College of Clinical Pharmacy
Authors: Kolpek Jimmi Hatton , Haas Curtis E. , Kolesar Jill M. , Tisdale James E. 
Published: December 2024

AbstractResponding to the changing landscape of health care is a critical responsibility of the American College of Clinical Pharmacy (ACCP). Aligned with its mission of extending the frontiers of clinical pharmacy, ACCP is committed to embracing diversity and inclusion as a core value. Creating a comprehensive organizational strategy reflecting the College's authentic endeavors to embrace the tasks required is an ongoing effort. ACCP is embracing an inclusive vision whereby all members can feel welcomed, valued, respected, and heard. Belief that the journey will bring diverse voices, leadership, and understanding for all clinical pharmacists sustains the College's motivation toward this goal. In this commentary, we, as past presidents of ACCP, are learning the challenges related to this endeavor and systematically addressing each issue. Each ACCP member is an essential partner as the College strives toward being an inclusive organizational home for all clinical pharmacists. This commentary summarizes the rationale for this work and the alignment of ACCP's efforts with its core values. We must remain firm in our belief that inclusive clinical pharmacy leaders can recognize diversity and equity gaps, mobilize as advocates to amplify underrepresented voices, and transform hope into action for future generations.
PPARδ Antagonist Inhibited CD47 Expression and Phagocytosis
Authors: Guo Yilei , Khan Bibimaryam , Shi Juanjuan , Hou Yongzhong 
Published: December 2024

ABSTRACTIncreasing evidence suggests that CD47 is highly expressed in multiple types of cancer, which could bind to SIRPα on macrophage, leading to inhibition of macrophage phagocytosis and promotion of tumor growth. However, the regulatory mechanism of CD47 gene expression is not completely clear. Our results indicated that colon cancer cells treated with GSK0660 drug, which is one of the PPARδ antagonists, significantly reduced CD47 gene and protein expression levels in a time and dose‐dependent manner. CD47 reporter plasmid was constructed and dual‐luciferase analysis was performed. The results suggest that GSK0660 treatment markedly reduced CD47 gene transcriptional activity. Moreover, co‐cultured analysis showed that GSK0660 treatment increased phagocytosis. BALB/C mice implanted with CT‐26 colon cancer cells were treated with GSK0660, and the results showed that GSK0660 significantly inhibited tumor growth. Moreover, the combination of CD47 monoclonal antibody with GSK0660 drug significantly inhibited tumor growth compared to GSK0660 or CD47 antibody treatment alone. These findings suggest that GSK0660 synergized with CD47 antibody to enhance antitumor immunotherapy.
Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange
Authors: Shil Suranjan 
Published: December 2024

ABSTRACTThe magnetic nature of nonalternant hydrocarbon (Azulene) bridged nitronyl nitroxide (AzNN2) and imino‐nitroxide (AzIN2) diradicals are investigated with 38 different DFT functionals to find out a correct functional to predict the magnetic nature of these diradicals. The effect of Hartree–Fock exchange (HFX) in the hybrid functionals are investigated for the prediction of magnetic nature of the nonalternant hydrocarbon bridged diradicals. The utility of Borden and Davidson's proposal of disjoint and nondisjoint SOMOs for the prediction of magnetic nature of alternant hydrocarbon bridged diradicals is assessed for the nonalternant hydrocarbon based diradicals. The more affordable meta‐GGA functionals was found to be outperforming the costlier hybrid and double‐hybrid functionals in predicting the magnetic properties of nonalternant hydrocarbon‐bridged diradicals. HFX significantly influences a functional's ability to predict a diradical's magnetic nature. Interestingly, Borden and Davidson's concept of disjoint and nondisjoint SOMOs, which is used to predict the magnetic behavior of alternant hydrocarbon diradicals, is reversed for nonalternant hydrocarbon‐bridged diradicals. The difference in the magnetic nature of the two diradicals come from the canonical molecular orbitals of the diradicals, one has set of disjoint SOMOs and other has nondisjoint SOMOs.
A First‐Principle Study Investigating the Half‐Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic Applications
Authors: Boubchir Mohamed , Bordjiba Zeyneb , Amraoui Rabie , Boubchir Rachid , Aourag Hafid 
Published: December 2024

ABSTRACTIn this work, we present a density functional calculation of the structural, electronic, and mechanical properties of cubic double halide perovskites Rb2OsX6 (X = Cl, Br, and I). Our results show that these compounds are stable in the ferromagnetic phase with lattice parameters, bulk modulus, and their first‐pressure derivatives in good agreement with other available theoretical data. The negative values of cohesive energy and formation energy, along with the absence of negative or imaginary frequencies in the phonon spectrum, confirm the mechanical stability of all the compounds. The Curie temperature (Tc) is determined using a Heisenberg model in the mean‐field approximation. We obtained a half‐metallic character for all compounds, making them promising materials for spintronic applications. The magnetic properties indicate that the Os atoms in all compounds are responsible for the magnetism, while the positive exchange constants suggest a strong preference for ferromagnetic alignment. This indicates a stable ferromagnetic phase and potential applications in spintronics. The mechanical properties demonstrate that the compounds studied are isotropic and ductile.
Mechanism of Ampicillin Hydrolysis by New Delhi Metallo‐β‐Lactamase 1: Insight From QM/MM MP2 Calculation
Authors: Lai Rui , Li Hui 
Published: December 2024

ABSTRACTThe New Delhi metallo‐β‐lactamase 1 (NDM‐1) can hydrolyze nearly all clinically important β‐lactam antibiotics, narrowing the options for effective treatment of bacterial infections. QM/MM MP2 calculations are performed to reveal the mechanism of ampicillin hydrolysis catalyzed by NDM‐1. It is found that the rate‐determining step is the dissociation of hydrolyzed ampicillin from the NDM‐1 active site, which requires a proton transfer from the bridging neutral water molecule to the newly formed carboxylate group. The precedent reaction steps, including the hydroxide nucleophilic addition, CN bond cleavage, and the protonation of the negative lactam N atom by a solvent water molecule, all require insignificant activation free energies. The calculated activation free energy for this rate‐determining proton transfer step is 16.0 kcal/mol, in good agreement with experimental values of 13.7 ~ 14.7 kcal/mol. This proton transfer step exhibits a solvent hydrogen‐deuterium kinetic isotope effect of 3.4, consistent with several experimental kinetic results.
Exploring Inhibition Mechanisms in Wildtype and T315I BCR‐ABL1: An In Silico Approach Integrating Virtual Screening, MD Simulations, and MM‐GBSA Analysis
Authors: Balta Ozlen , Yilmaz Ercument , Tatar Yilmaz Gizem 
Published: December 2024

ABSTRACTThe BCR‐ABL tyrosine kinase which is responsible for the pathogenesis of chronic myeloid leukemia (CML), has emerged as a promising therapeutic target. To address this issue, we employed a comprehensive computational approach integrating virtual screening, molecular dynamics (MD) simulations, and MM‐GBSA (Molecular Mechanics/Generalized Born Surface Area) analysis to identify potential inhibitors and elucidate their binding mechanisms. Initially, virtual screening was conducted on 994 compounds from the ZINC database and, these compounds were docked against wildtype and T315I mutant ABL1 for the Type I and Type II ABL1 kinase inhibition mechanisms. In our molecular docking analysis for Type I inhibition, compound 911 demonstrated notable affinity towards the wildtype ABL1, with a binding energy of −14.91 kcal/mol, while compound 972 showed significant binding affinity towards the mutant ABL1, with a binding energy of −14.27 kcal/mol. In the Type II inhibition mechanism, the compounds with the highest binding affinity were compound 261 in wildtype ABL1 with −17.05 kcal/mol binding energy and compound 966 to the mutant ABL1 with a binding energy of −16.29 kcal/mol. Furthermore, analyses of MD simulations and MM/GBSA binding free energy (ΔG) were performed for target proteins with compounds, that exhibited the most favorable binding affinities with target proteins. The selected hit compounds showed ΔG scores ranging from −118.09 to −74.85 kJ/mol in both wildtype and mutant ABL1. Considering all in silico studies performed, it can be inferred that the identified molecules hold promise as potential candidates for drug design aimed at targeting CML.
Better late than never? Gift givers overestimate the relationship harm from giving late gifts
Authors: Haltman Cory , Herziger Atar , Donnelly Grant E. , Reczek Rebecca Walker 
Published: December 2024

AbstractPast work has found that there is often a mismatch between the types of gifts that individuals send and the types of gifts that recipients would prefer to receive. Moving beyond gift choice, the present work explores a novel type of giver–recipient mismatch—beliefs about the importance of sending an on‐time gift. Specifically, the current work offers evidence that gift givers systematically overestimate the negative impact that a late occasion‐based gift will have on their relationship with the recipient, which occurs because gift givers believe that sending a late gift will signal that they care about the recipient to a lesser extent than what the recipient perceives. As such, gift givers' overestimation of relationship harm from a late gift is attenuated when they signal care in some other way (e.g., with the amount of effort put into creating the gift). Finally, we explore the consequences of degree of gift lateness as well as the decision to not send an occasion‐based gift at all on gift givers' overestimation of relationship harm.