bluuebunny/crossref_metadata_2025_split huggingface dataset:
Discovery of SARS‐CoV‐2 Inhibitors Featuring Novel Histidine α‐Nitrile Motif
Authors: Vijay Gone Nilu , Ghalib Enayathullah Mohammed , Thomas Jessie , Rathee Parth , Prabhakar Rajeev , Kumar Bokara Kiran , Sanjayan Gangadhar J. 
Published: October 2023

AbstractAs COVID‐19 infection caused severe public health concerns recently, the development of novel antivirals has become the need of the hour. Main protease (Mpro) has been an attractive target for antiviral drugs since it plays a vital role in polyprotein processing and virus maturation. Herein we report the discovery of a novel class of inhibitors against the SARS‐CoV‐2, bearing histidine α‐nitrile motif embedded on a simple dipeptide framework. In‐vitro and in‐silico studies revealed that the histidine α‐nitrile motif envisioned to target the Mpro contributes to the inhibitory activity. Among a series of dipeptides synthesized featuring this novel structural motif, some dipeptides displayed strong viral reduction (EC50=0.48 μM) with a high selectivity index, SI>454.54. These compounds also exhibit strong binding energies in the range of −28.7 to −34.2 Kcal/mol. The simple dipeptide structural framework, amenable to quick structural variations, coupled with ease of synthesis from readily available commercial starting materials are the major attractive features of this novel class of SARS‐CoV‐2 inhibitors. The histidine α‐nitrile dipeptides raise the hope of discovering potent drug candidates based on this motif to fight the dreaded SARS‐CoV‐2.
Outcomes of patients undergoing edge‐to‐edge mitral valve repair with the Edwards PASCAL transcatheter valve repair system under conscious sedation
Authors: Geisler Tobias , Schreieck Juergen , Euper Miriam , Zdanyte Monika , Goldschmied Andreas , Gawaz Meinrad , Bramlage Peter , Haurand Jean M. , Kelm Malte , Horn Patrick 
Published: October 2023

AbstractBackgroundThe development of the PASCAL transcatheter valve repair system for treating mitral regurgitation (MR) greatly extends therapeutic options.AimsTo assess the safety, efficacy, and time efficiency of the PASCAL system in transcatheter edge‐to‐edge repair (TEER) under conscious sedation (CS).MethodsThis is a retrospective, two‐center, German registry study consisting of 211 patients who underwent TEER using the PASCAL system under CS. The endpoints were to assess (1) technical, device, and procedural success as per Mitral Valve Academic Research Consortium (MVARC), (2) conversion rate to general anesthesia (GA), (3) hospital length of stay (LoS), (4) New York Heart Association (NYHA) class, and (5) MR compared to baseline at 30‐day.ResultsA total of 211 patients with a mean age of 78.4 ± 8.9 years, with 51.4% being female and 86.7% belonging to NYHA functional class III/IV and EuroSCORE II 6.3 ± 4.9%, were enrolled. Procedural success attained was 96.9%, and six patients (2.8%) required conversion from CS to GA. At 30 days follow‐up, a significant improvement in MR was found in 96 patients (54.2%) patients with 0/1 grade MR and 45 patients (29.5%) were in NYHA functional class III + IV. Moreover, TEER under CS has a short hospital LoS (6.71 ± 5.29 days) and intensive care unit LoS (1.34 ± 3.49 days) with a 2.8% mortality rate.ConclusionsPerforming TEER with the PASCAL system under CS resulted in appreciable (96.9%) procedural success with low mortality and is a safe and promising alternative to GA with positive clinical outcomes.
Field‐Assisted Regulation Induced by Cobalt‐Doped ZnO for Dendrite‐Free Lithium Metal Anodes
Authors: Cao Wen , Wu Zhuorun , Yang Yunfei , Chen Zhiyuan , Wu Jie , Zhao Dian , Gao Xuehui 
Published: October 2023

AbstractLithium metal batteries are deemed as an optimal candidate for the next generation of durable energy storage devices. However, the growth of lithium dendrite and significant volume expansion pose as obstacles that impede the application of lithium metal batteries. In this work, a functional copper current collector was designed by coating it with Co‐doped ZnO (Co/ZnO) to enhance the lithiophilicity through local electric fields and built‐in magnetic fields induced by the ferromagnetic material. The incorporation of Co not only induces a local electric field and thus accelerating electron transfer, but also imparts the ferromagnetic behavior to ZnO, resulting in an internal magnetic field to regulate the dynamic trajectory. Profiting from the above advantages, the symmetric cells have excellent cycle stability in 1 mA cm−2 and 1 mAh cm−2, maintaining ultra‐low voltage for over 2000 h. This study provides a realizable pathway for next‐generation current collector of copper modification.
Potential positive effects of natural sunlight on a biological system for landfill leachate treatment
Authors: Cai Liyun 
Published: October 2023

AbstractActivated sludge filtration performance is a significant mean to evaluate membrane fouling trend for wastewater treatment. Here the impact of sunlight irradiation on activated sludge filtration performance and microbial communities in sequencing batch reactors (SBRs) when treating raw landfill leachate were studied. The sludge in photic SBR (i.e., SBR exposed to natural sunlight) exhibited better filtration performance compared to dark SBR (i.e., SBR unexposed to sunlight). The removal efficiency of COD and NH4+‐N in the photic SBR were slightly higher than those in the dark SBR. The contents of the extracellular polymeric substances (EPSs) of sludge in both SBRs initially increased and then decreased. However, in the later period, the sludge filtration performance worsened due to the fungal activity in the dark SBR. Natural sunlight irradiation promoted sludge filtration performance by affecting the microorganism structure in the photic SBR. The bacterial genus Thauera was dominant in the photic SBR (39.35%), whereas Planktosalinus and Ottowia were dominant in the dark SBR (16.84% and 12.55%, respectively). Natural sunlight irradiation had a prominent effect on the fungal diversity in the system, and filamentous bulking caused by the fungi genus Trichosporon’s proliferation was observed in the dark SBR but not in the photic SBR, which also increased the polysaccharide content.
A Facile Synthesis Route to AuPd Alloys for the Selective Oxidation of 5‐Hydroxymethylfurfural to 2,5‐Furandicarboxylic Acid
Authors: Peng Yani , Qiu Boya , Ding Shengzhe , Hu Min , Zhang Yuxin , Jiao Yilai , Fan Xiaolei , Parlett Christopher M. A. 
Published: October 2023

AbstractSynthesis of 2,5‐furandicarboxylic acid (FDCA) can be achieved via catalytic oxidation of 5‐hydroxymethylfurfural (5‐HMF), in which both base and catalyst play important roles. This work presents the development of a simple synthesis method (based on a commercial parent 10 wt.% Pd/C catalyst) to prepare the bimetallic AuPd alloy catalysts (i. e., AuPd/C) for selective 5‐HMF oxidation to FDCA. When using the strong base of NaOH, Pd and Au cooperate to promote FDCA formation when deployed either separately (as a physical mixture of the monometallic Au/C and Pd/C catalysts) or ideally alloyed (AuPd/C), with complete 5‐HMF conversion and FDCA yields of 66 % vs 77 %, respectively. However, NaOH also promoted the formation of undesired by‐products, leading to poor mass balances (<81 %). Comparatively, under weak base conditions (using NaHCO3), an increase in Au loading in the AuPd/C catalysts enhances 5‐HMF conversion and FDCA productivity (due to the enhanced carbonyl oxidation capacity) which coincides with a superior mass balances of >97 %. Yet, the excessive Pd content in the AuPd/C catalysts was not beneficial in promoting FDCA formation.
Review–Vibrational spectroscopy‐aided diagnosis, prognosis and treatment of inflammatory bowel disease
Authors: Buchan Emma , Oppenheimer Pola Goldberg 
Published: October 2023

AbstractBackgroundInflammatory bowel disease (IBD) represents a group of chronic gastrointestinal disorders characterised by complex and multifaceted pathologies. The pursuit of non‐invasive, accurate and rapid diagnostic methods and therapeutic monitoring tools has led to the emergence of Raman spectroscopy (RS) as a promising analytical technique in the field of IBD. RS offers molecular specificity with the potential to uncover valuable insights of the pathophysiology of IBD, posing it as a rapidly growing field of interest in both research and clinical settings.MainThis comprehensive review aims to provide an overview of the current state of research in the field of IBD‐RS, with an emphasis on its potential diagnostic, prognostic, and therapeutic monitoring capabilities. We explore the molecular characterisation of bodily fluids including blood, urine and saliva and the ability of RS to rapidly determine the underpinning biochemical changes in their composition. The review also highlights recent studies and advances, that have employed RS to differentiate between healthy and diseased states, classify the IBD subtypes, identify candidate biomarkers and to monitor the therapeutic response to treatment in the form of mucosal healing. Additionally, we comment on the challenges and limitations associated with current research as well as with the clinical translation of RS for IBD diagnosis.ConclusionsAs the field of vibrational spectroscopies continues to evolve particularly in the broader IBD context, to aid the diagnosis, prognosis and treatment, this review serves as a valuable resource for clinicians and researchers alike, examining the potential of Raman‐based spectroscopy and the emerging technologies to advance the understanding and triaging of IBD. Ultimately, the integration of RS into everyday clinical practice holds promise for more effective management of IBDs, addressing the major unmet need in the fields of gastroenterology and of clinical medicine as a whole.
Diabetes Study of Children of Diverse Ethnicity and Race: Study design
Authors: Redondo Maria J. , Harrall Kylie K. , Glueck Deborah H. , Tosur Mustafa , Uysal Serife , Muir Andrew , Atkinson Elizabeth G. , Shapiro Melanie R. , Yu Liping , Winter William E. , Weedon Michael , Brusko Todd M. , Oram Richard , Vehik Kendra , Hagopian William , Atkinson Mark A. , Dabelea Dana ,   the DISCOVER Study Group
Published: October 2023

AbstractAimsDetermining diabetes type in children has become increasingly difficult due to an overlap in typical characteristics between type 1 diabetes (T1D) and type 2 diabetes (T2D). The Diabetes Study in Children of Diverse Ethnicity and Race (DISCOVER) programme is a National Institutes of Health (NIH)‐supported multicenter, prospective, observational study that enrols children and adolescents with non‐secondary diabetes. The primary aim of the study was to develop improved models to differentiate between T1D and T2D in diverse youth.Materials and MethodsThe proposed models will evaluate the utility of three existing T1D genetic risk scores in combination with data on islet autoantibodies and other parameters typically available at the time of diabetes onset. Low non‐fasting serum C‐peptide (<0.6 nmol/L) between 3 and 10 years after diabetes diagnosis will be considered a biomarker for T1D as it reflects the loss of insulin secretion ability. Participating centres are enrolling youth (<19 years old) either with established diabetes (duration 3–10 years) for a cross‐sectional evaluation or with recent onset diabetes (duration 3 weeks–15 months) for the longitudinal observation with annual visits for 3 years. Cross‐sectional data will be used to develop models. Longitudinal data will be used to externally validate the best‐fitting model.ResultsThe results are expected to improve the ability to classify diabetes type in a large and growing subset of children who have an unclear form of diabetes at diagnosis.ConclusionsAccurate and timely classification of diabetes type will help establish the correct clinical management early in the course of the disease.
On the identifiability of the trinomial model for mark‐recapture‐recovery studies
Authors: Bonner Simon J. , Zhang Wei , Mu Jiaqi 
Published: October 2023

AbstractContinuous predictors of survival present a challenge in the analysis of data from studies of marked individuals if they vary over time and can only be observed when individuals are captured. Existing methods to study the effects of such variables have followed one of two approaches. The first is to model the joint distribution of the predictor and the observed capture histories, and the second is to draw inference from the likelihood conditional on events that depend only on observed predictor values, called the trinomial model. Previous comparison of these approaches found that joint modelling provided more precise inference about the effect of the covariate while the trinomial model was less prone to issues of model mis‐specification. However, we believe that an important issue was missed. We show through mathematical analysis and numerical simulation that the trinomial model is not identifiable when the predictor has no effect on the survival probability. This also causes inferences from the trinomial model to be imprecise when the effect of the covariate on the survival probability is small. We also analyse data on the effect of body mass on the survival of meadow voles to demonstrate the importance of this issue in real applications.
Understanding Disturbance Regimes from Patterns in Forest Biomass
Authors: Wang Siyuan , Yang Hui , Koirala Sujan , Forkel Matthias , Reichstein Markus , Carvalhais Nuno 
Published: October 2023

Natural and anthropogenic disturbances are important drivers of tree
mortality, shaping the structure, composition, and biomass distribution
of forest ecosystems. Differences in disturbance regimes, characterized
by the frequency, extent, and intensity of disturbance events, result in
structurally different landscapes. Characterizing different disturbance
regimes through landscape-scale forest structure provides a unique
perspective for diagnosing the impacts and potential carbon-climate
feedbacks from terrestrial ecosystems. In this study, we design a
model-based experiment to investigate the links between disturbance
regimes and spatial biomass patterns. We generate over 850 thousand
biomass patterns, from 2,142 combinations of μ, α, and
β under different primary productivity and background mortality
scenarios. We characterize the emergent biomass patterns via synthesis
statistics, including central tendency statistics; different moments of
the distribution; information-based and texture features. We further
follow a multi-output regression approach that takes the biomass
synthesis statistics and gross primary production (GPP) as independent
variables to retrieve the three disturbance regimes parameters. Results
show confident inversion of all three “true” disturbance parameters,
with Nash-Sutcliffe efficiency of 94.8% for μ, 94.9% for
α, and 97.1% for β. Overall, these results demonstrate
the association between biomass patterns and disturbance statistics that
emerge from different underlying disturbance regimes. By doing so, it
overcomes the known issue of equifinality between mortality rates and
total biomass. Given the increasing availability of Earth observation of
biomass, our findings open a new avenue to better understand and
parameterize disturbance regimes and their links with vegetation
dynamics under climate change. Ultimately, at a large scale, this
approach would improve our current understanding of controls and
feedback at the biosphere-atmosphere interface in the current Earth
system models.
A cross‐layer routing approach for MANET‐assisted IoT applications
Authors: Quy Vu Khanh , Van Anh Dang , Ban Nguyen Tien , Quy Nguyen Minh , Jeon Gwanggil 
Published: October 2023

AbstractThe Internet of things (IoT) is a concept that allows all things such as sensors, actuators, humans, platforms, and software to interact with others relying on Internet infrastructure. The launch of the 5th generation communication networks allows providing network services with extremely high performance aiming to realize IoT concepts and forming a series of other smart IoT ecosystems. Nowadays, IoT is emerging as a dominant technology in almost domain. One of the most crucial technologies forming IoT networks is device‐to‐device (D2D) communication. D2D technology allows mobile nodes self‐setup, and self‐config to identify optimal paths for data transmission without relying on pre‐installed infrastructure, which is the principle of forming mobile ad‐hoc networks (MANETs). The fusing of MANETs and IoT technologies forming MANET‐assisted IoT networks architecture to provide abilities and novel unpredict services. However, mobility and network structure often change are the main limitations of this architecture, hence, identifying the optimal route is a significant challenge. In this study, we propose a cross‐layer routing approach for MANET‐assisted IoT networks. Our routing mechanism is based on considering three factors, including number of hops, link quality, and queue length. The simulation results show that our proposed solution improves performance compared to the traditional solutions. We hope that our simple and efficient solution will be applied popular for future MANET‐assisted IoT networks.
Assessing the environmental impacts of copper cathode production based on life cycle assessment
Authors: Shahraki Hamed , Einollahipeer Fatemeh , Abyar Hajar , Erfani Malihe 
Published: October 2023

Abstract
The demand for copper is growing considerably in parallel with economic and technological development. The rate increase in copper consumption in Iran increases pressure on the numerous unexploited mines in southeast Iran and causes the environmental crisis alongside the northern Levar wind in this area. Given this, this study systematically explored the environmental impacts of a one-ton copper cathode processing operation from a cradle-to-gate perspective, using life cycle assessment (LCA). Moreover, the release of greenhouse gases and the energy consumption during the copper cathode production were also assessed. The results indicated that sulfuric acid use in the smelting and extraction stages, metal leaching from tailings, and CO2 dominated more than 50% of contributions to freshwater and marine ecotoxicity, human toxicity, and global warming. The energy analysis revealed 88.92% of crude oil use especially for the electrowinning stage, which should be promoted technologically. For global warming, the indirect CO2 emission from electricity consumption using fossil fuels was the main contributor (94.56%). Therefore, shifting from conventional energy systems to renewable energy systems could alleviate the overall environmental impact. For a 0.57-ton sulfuric acid effluent per one ton of copper cathode production, its treatment and reuse in the process is recommended. Summing up, the results of this study provide the environmental hot spots for copper cathode production for further investigation. Integr Environ Assess Manag 2024;20:1180–1190. © 2023 SETAC
Key Points
Copper cathode production was analyzed from life cycle assessment (LCA) and energy perspectives. Sulfuric acid use in the smelting and extraction stages was the main contributor. Most environmental impacts applied to water ecotoxicity and human toxicity. The indirect CO2 emission from electricity consumption intensified global warming.
The Pharmacologic Effects of Recombinant, Human Colony‐Stimulating Factors and Their Modulation by Theophylline
Authors: Petros William P. , Rosner Gary L. , Rabinowitz Josh , Gilbert Colleen J. , Coniglio David , Vredenburgh James J. , Ross Maureen , Peters William P. 
Published: October 2023

Study Objectives. To investigate the effect of colony‐stimulating factors (CSFs) on drug metabolism using theophylline as a substrate (phase I), and to evaluate the influence of theophylline on endogenous serum cytokine concentrations (phase II).Design. Open‐label, prospective study.Setting. The bone marrow transplant unit of a tertiary university teaching hospital.Patients. Thirty‐seven women with breast cancer (28 phase I, 9 phase II).Interventions. Patients received aminophylline 0.58 mg/kg either as a 30‐minute intravenous infusion before receiving recombinant CSFs or after several days of CSF therapy, just before high‐dose chemotherapy (phase I) or as a continuous intravenous infusion after bone marrow transplantation (phase II).Measurements and Main Results. Clearance of theophylline was significantly higher after CSF administration (0.76 vs 0.99 ml/min/kg, p=0.019). Continuous infusion of aminophylline resulted in elevations of serum macrophage‐CSF and interleukin‐6.Conclusions. Administration of CSFs before autologous bone marrow transplantation for priming progenitor cells may alter drug metabolism. Studies should be conducted to evaluate the potential effects of CSFs on the disposition of chemotherapeutic agents.
Prospective Evaluation of Two Dosing Equations for Theophylline in Premature Infants
Authors: Bhatt‐Mehta Varsha , Donn Steven M. , Schork M. Anthony , Reed Susan , Johnson Cary E. 
Published: October 2023

Study Objectives. To evaluate prospectively the ability of two equations that we previously derived to predict maintenance theophylline dosages that provide a serum theophylline concentration (STC) of 8 μg/ml, the midtherapeutic range for treating apnea of prematurity; and to determine the number of further dosage adjustments and STC determinations required to achieve the target concentration in infants in whom it was not achieved initially.Design. Prospective study.Setting. A 37‐bed neonatal intensive care unit.Patients. Fifty‐four infants 27–34 weeks' gestational age requiring intravenous hydrous aminophylline.Interventions. Patients received a loading dose of 6 mg/kg intravenous aminophylline, followed by a maintenance dosage calculated using one of the two derived equations. The basis for equation selection was the gestational age of the patient.Measurements and Main Results. Patients were stratified into two age groups: 27–30 weeks' gestational age (34 infants) and 31–34 weeks' gestational age (20 infants). The overall success rate for both equations in achieving the target concentration was 74%. When infants were stratified by gestational age, those dosed by Equation 1 had a 76% success rate and those dosed by Equation 2 had a 65% success rate. Overall, 14 of 54 infants received an average of 1.2 dosage adjustments. This represents more than a 50% reduction in the number of adjustments made before introduction of these equations.Conclusions. The ability of our previously derived equations to produce an STC within the midtherapeutic range for treating apnea of prematurity was demonstrated in the majority of patients studied (74%). Further, the number of subsequent dosage adjustments required to attain the target STC in infants who had failed to achieve this STC initially was significantly less than using older, more traditional regimens.