bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimal design and operation of reactive extrusion processes: Modeling, model validation, and optimization algorithm
Authors: Cegla Maximilian , Engell Sebastian 
Published: October 2023

AbstractIn this work, a methodology for the optimal design and operation of reactive extrusion processes in twin‐screw extruders is presented. As a process model, a very accurate mechanistic finite volume twin‐screw extruder model is used which is adapted to the reactive extrusion case. In the model, in contrast to other models, the pressure is described as a differential state in order to have a consistent set of equations. The model is compared to other models and advantages and disadvantages with respect to accuracy and computation time are discussed. For optimization, a memetic optimization algorithm (MA) that consists of a combination of a local optimization for the continuous operating parameters and an evolutionary algorithm (EA) for the global optimization of the discrete decision variables is employed to overcome the drawback of the longer model simulation time compared to simpler models. A reduction of optimization time by 90% for the MA compared to the EA was observed. The presented modeling and optimization methodology is validated on the widely investigated reactive extrusion process for ε‐Caprolactone. The methodology is very flexible and the underlying model has good prediction characteristics, thus it is applicable to a wide range of reactive extrusion processes of industrial interest.Highlights
Simulation and optimization of reactive extrusion.
Improved mechanistic twin‐screw extruder model.
Novel approaches for pressure and residence time modeling.
Efficient combination of local and global optimization in a memetic algorithm.
Benchmarking of the optimization results and performance with literature data.
Effect of magnesium hydroxide and graphene nanoplatelets on the properties of peroxide cross‐linked linear low‐density polyethylene nanocomposite
Authors: Yussuf Abdirahman A. , Al‐Saleh Mohammad A. , Samuel Jacob , Ahmad Nasser , AlShammar Tahani , Al‐Banna Aseel , Abraham Gils 
Published: October 2023

AbstractLinear low‐density polyethylene (LLDPE) and different concentrations (5‐20 wt%) of magnesium hydroxide (MAH) as a filler either with or without the addition of graphene nanoplatelets (GNPs) were peroxide cross‐linked using dicumyl peroxide as a cross‐linking agent in a twin‐screw extruder. The mechanical, thermal stability, flame retardancy, morphological, and rheological properties of the prepared samples were investigated. The mechanical properties of the peroxide cross‐linked LLDPE samples with higher MAH and GNP in the matrix were significantly improvement compared to neat LLDPE. This indicates that the addition of MAH and GNP to the peroxide cross‐linked LLDPE matrix could be suitable reinforcing fillers to achieve better and enhanced mechanical properties, particularly tensile strength. Conversely, a significant decrease in the elongation at break values was found for peroxide cross‐linked LLDPE samples compared to neat LLDPE. Similarly, results of thermogravimetric analysis revealed remarkable thermal stability enhancement in the peroxide cross‐linked LLDPE samples with higher MAH and GNP compared to neat LLDPE. The results from UL94 test demonstrated that the peroxide cross‐linked LLDPE samples comprising higher MAH with GNP exhibited improved V = 0 rating compared to poor no rating (NR) for neat LLDPE. Furthermore, the scanning electron microscope and digital images shown improved flame retardancy properties for these samples because of the formation of protective char layer on the sample surface. The complex viscosity for the peroxide cross‐linked LLDPE samples, at lower frequency, increased with increasing MAH loading and further addition of GNP compared to neat LLDPE.Highlights
Cross‐linked polyethylene with flame retardant (FR) and nanofiller were prepared.
Effects of cross‐linking and FR on the final properties of the polymer were studied.
20wt% FR with 3 phr nanofiller promoted the final properties of the polymer.
Higher filler loading in the polymer improved flame retardancy and thermal stability.
Combined effect of cross‐linking and FR has shown major improvement.
Consensus statement: An evidence‐based review of exercise, rehabilitation, rest, and return to activity protocols for the treatment of concussion and mild traumatic brain injury
Authors: De Luigi Arthur J. , Bell Kathleen R. , Bramhall Joe P. , Choe Meeryo , Dec Katherine , Finnoff Jonathan T. , Halstead Mark , Herring Stanley A. , Matuszak Jason , Raksin P. B. , Swanson Jennifer , Millett Carolyn 
Published: October 2023

AbstractBackgroundEarly diagnosis and appropriate management of concussion/mild traumatic brain injury (mTBI) is critical for preventing poor outcomes and minimizing health care burden. Current clinical guidelines for concussion management focus mostly on diagnosis and return to cognitive and physical activity but provide limited guidance on the use of specific therapeutic interventions.ObjectiveTo systematically review the available evidence on therapeutic interventions for concussion/mTBI and develop an evidence‐based consensus statement on the use of these interventions in clinical practice.Literature SurveyA systematic literature search was performed first in 2018 and 2019, and again in 2022, to identify relevant original research on these interventions. A total of 6303 articles were retrieved through the systematic literature search and screened for inclusion. Eighty articles met inclusion criteria and were included in this review and consensus process.MethodologyA multispecialty panel was convened to explore management of concussion/mTBI. Interventions evaluated included rest, exercise, rehabilitation, and return to activity (RTA) protocols. Studies were assessed for relevance and methodologic quality and were voted upon to develop an evidence‐based consensus statement on the therapeutic appropriateness of these interventions for concussion/mTBI. A meta‐analysis was not performed.SynthesisThere was sufficient evidence to recommend exercise as an appropriate therapy for adolescents with acute concussion/mTBI. In other age groups and for other therapeutic modalities, although some studies demonstrated benefits for some of the interventions, mixed results and study limitations prevented the panel from drawing firm conclusions on the efficacy of those interventions. The panel found evidence of detrimental effects from strict rest and high‐intensity physical activity.ConclusionsThe panel recommended exercise as an appropriate therapy for acute concussion in adolescents. The evidence on other therapeutic interventions for concussion/mTBI remains limited to small randomized controlled trials and observational studies of moderate to low quality. The panel found no strong evidence to support or recommend against the other evaluated interventions but found most interventions to be safe when used judiciously and in consideration of individual patient needs. High‐quality randomized studies with sufficient power are needed to evaluate the effects of rest, rehabilitation, and RTA protocols for the management of concussion/mTBI.
Exercise‐induced hypoalgesia with end‐stage knee osteoarthritis during different blood flow restriction levels: Sham‐controlled crossover study
Authors: Ogrezeanu Daniel C. , López‐Bueno Laura , Sanchís‐Sánchez Enrique , Suso‐Martí Luis , López‐Bueno Rubén , Núñez‐Cortés Rodrigo , Cruz‐Montecinos Carlos , Pérez‐Alenda Sofía , Casaña José , Gargallo Pedro , Calatayud Joaquín 
Published: October 2023

AbstractBackgroundBlood flow restriction (BFR) training could be a valuable treatment to induce exercise‐induced hypoalgesia (EIH) in patients with end‐stage knee osteoarthritis. However, the use of BFR in these patients is poorly explored and there is no evidence about the training dosage needed.ObjectiveTo evaluate the effect of resistance training protocols with different occlusion levels of blood flow restriction (BFR) on EIH in patients with end‐stage knee osteoarthritis.DesignCrossover study.SettingUniversity physical exercise laboratory.Participants26 adults with end‐stage knee osteoarthritis.InterventionsPatients performed four sets (30, 15, 15, and 15 repetitions) separated by 1‐minute rests of three protocols/sessions of low‐load (30% one‐repetition‐maximum) seated knee extensions with elastic bands and BFR: placebo (sham BFR), BFR at 40% arterial occlusion pressure (AOP) and BFR at 80% AOP.Main Outcome MeasuresPressure Pain Thresholds (PPT) and Visual Analog Scale (VAS) collected before, immediately after session, and after 10 minutes.ResultsNo differences in EIH were found between the different levels of BFR. However, 80% AOP protocol worsened VAS scores immediately (mean difference [MD]: −21.2 (95% confidence interval [CI] −33.9 to −8.5) while improving PPT immediately (MD affected limb: −.6 [95% CI −1.1 to −.2]); contralateral: −.6 (95% CI −1.0 to −.2]) and at 10 minutes (MD affected limb: −.6 [95% CI) −1.2 to −.1]; contralateral: −.7 [95% CI −1.1 to −.2]; and forearm: −.5 [95% CI −.9 to −.05]) post‐exercise compared to baseline.ConclusionsThere is no EIH difference after using different occlusion levels. EIH is modulated by pain‐related psychological constructs and self‐perceived health status.
QTY code designed antibodies for aggregation prevention: A structural bioinformatic and computational study
Authors: Li Mengke , Wang Yanze , Tao Fei , Xu Ping , Zhang Shuguang 
Published: October 2023

AbstractTherapeutic monoclonal antibodies are the most rapidly growing class of molecular medicine, and they are beneficial to the treatment of a broad spectrum of human diseases. However, the aggregation of antibodies during the process of manufacture, distribution, and storage poses significant challenges, potentially compromising efficacy and inducing adverse immune responses. We previously conceived a QTY (glutamine, threonine, tyrosine) code, a simple tool for enhancing protein water‐solubility by systematically pairwise replacing hydrophobic residues L (leucine), V (valine)/I (isoleucine), and F (phenylalanine). The QTY code offers a promising alternative to traditional methods of controlling aggregation in integral transmembrane proteins. In this study, we designed variants of four antibodies applying the QTY code, changing only the β‐sheets. Through the structure‐based aggregation analysis, we found that these QTY antibody variants demonstrated significantly decreased aggregation propensity compared to their wild‐type counter parts. Our results of molecular dynamics simulations showed that the design by QTY code is capable of maintaining the antigen‐binding affinity and structural stability. Our structural informatic and computational study suggests that the QTY code offers a significant potential in mitigating antibody aggregation.
Design and synthesis of fosmidomycin analogs containing aza‐linkers and their biological activity evaluation
Authors: Wu Xin , Bu Mengwei , Yang Zili , Ping Hongrui , Song Chunlin , Duan Jiang , Zhang Aidong 
Published: October 2023

AbstractBACKGROUNDThe enzymes involved in the 2‐C‐methyl‐d‐erythritol 4‐phosphate (MEP) pathway are attractive targets of a new mode of action for developing anti‐infective drugs and herbicides, and inhibitors against 1‐deoxy‐d‐xylulose 5‐phosphate reductoisomerase (IspC), the second key enzyme in the pathway, have been intensively investigated; however, few works are reported regarding IspC inhibitors designed for new herbicide discovery.RESULTSA series of fosmidomycin (FOS) analogs were designed with nitrogen‐containing linkers replacing the trimethylene linker between the two active substructures of FOS, phosphonic acid and hydroxamic acid. Synthesis followed a facile three‐step route of sequential aza‐Michael addition of α‐amino acids to dibenzyl vinylphosphonate, amidation of the amino acid carboxyl with O‐benzyl hydroxylamine, and simultaneous removal of the benzyl protective groups. Biological activity evaluation of IspC and model plants revealed that some compounds had moderate enzyme and model plant growth inhibition effects. In particular, compound 10g, which has a N‐(4‐fluorophenylethyl) nitrogen‐containing linker, exhibited the best plant inhibition activities, superior to the control FOS against the model plants Arabidopsis thaliana, Brassica napus L., Amaranthus retroflexus and Echinochloa crus‐galli. A dimethylallyl pyrophosphate rescue assay on A. thaliana confirmed that both 10g and FOS exert their herbicidal activity by blocking the MEP pathway. This result consistent with molecular docking, which confirmed 10g and FOS binding to the IspC active site in a similar way.CONCLUSIONCompound 10g has excellent herbicidal activity and represents the first herbicide lead structure of a new mode of action that targets IspC enzyme in the MEP pathway. © 2023 Society of Chemical Industry.
In vitro inhalation bioaccessibility and health risk assessment of difenoconazole in the atmosphere
Authors: Fang Ke , Xiang Yu‐Xin , Wang Han , Li Ming‐Kun , Jiang Si‐Yuan , Liu Chen‐Jun , Yang Xin , Wei Su‐Wan , Xiao Jin‐Jing , Shi Yan‐Hong , Cao Hai‐Qun 
Published: October 2023

AbstractBACKGROUNDAssessment of the risk of pesticide inhalation in populations around farmland is necessary because inhalation is one of the ways in which pesticides can risk human health. This study aimed to identify the inhalation risk of difenoconazole on humans by using dose–response and exposure assessments.RESULTSIn the field simulation application, respiratory exposure in populations around farmland ranged from 71 to 430 ng/m3. Using response surface methodology, the maximum bioaccessibility of difenoconazole in three simulated lung fluids was 35.33% in Gamble's solution (GS), 34.12% in artificial lysosomal fluid (ALF), and 42.06% in simulated interstitial lung fluid (SLF). Taking the proliferation activity of the A549 cell model as the endpoint, the benchmark dose limit and benchmark dose of difenoconazole on A549 cells were 16.36 and 5.60 mg/kg, respectively. The margin of exposure to difenoconazole in GS, ALF and SLF were, respectively, 8.66 × 105 to 5.28 × 106, 8.97 × 105 to 5.47 × 106 and 7.28 × 105 to 4.44 × 106.CONCLUSIONThe risk assessment results indicate that under all circumstances, applying difenoconazole is safe for populations around farmland. However, a fan‐shaped nozzle, suspension concentrate and greater inhalation height increase the risk of inhalation. © 2023 Society of Chemical Industry.
Phytotoxic fungal secondary metabolites as herbicides
Authors: Bendejacq‐Seychelles Ana , Gibot‐Leclerc Stéphanie , Guillemin Jean‐Philippe , Mouille Gregory , Steinberg Christian 
Published: October 2023

AbstractAmong the alternatives to synthetic plant protection products, biocontrol appears as a promising method. This review reports on the diversity of fungal secondary metabolites phytotoxic to weeds and on the approach generally used to extract, characterize, identify and exploit them for weed management. The 183 phytotoxic fungal secondary metabolites discussed in this review fall into five main classes of molecules: 61 polyketides, 53 terpenoids, 36 nitrogenous metabolites, 18 phenols and phenolic acids, and 15 miscellaneous. They are mainly produced by the genera Drechslera, Fusarium and Alternaria. The phytotoxic effects, more often described by the symptoms they produce on plants than by their mode of action, range from inhibition of germination to inhibition of root and vegetative growth, including tissue and organ alterations. The biochemical characterization of fungal secondary metabolites requires expertise and tools to carry out fungal cultivation and metabolite extraction, phytotoxicity tests, purification and fractionation of the extracts, and chemical identification procedures. Phytotoxicity tests are mainly carried out under controlled laboratory conditions (not always on whole plants), while effectiveness against targeted weeds and environmental impacts must be assessed in greenhouses and open fields. These steps are necessary for the formulation of effective, environment‐friendly fungal secondary metabolites‐derived bioherbicides using new technologies such as nanomaterials. © 2023 Society of Chemical Industry.
Reproductive behavior of fruit flies: courtship, mating, and oviposition
Authors: Li Xin‐lian , Li Dou‐dou , Cai Xin‐yan , Cheng Dai‐feng , Lu Yong‐yue 
Published: October 2023

AbstractMany species of the Tephritidae family are invasive and cause huge damage to agriculture and horticulture, owing to their reproductive characteristics. In this review, we have summarized the existing studies on the reproductive behavior of Tephritidae, particularly those regarding the genes and external factors that are associated with courtship, mating, and oviposition. Furthermore, we outline the issues that still need to be addressed in fruit fly reproduction research. The review highlights the implications for understanding the reproductive behavior of fruit flies and discusses methods for their integrated management and biological control. © 2023 Society of Chemical Industry.
Apixaban and rivaroxaban's physiologically‐based pharmacokinetic model validation in hospitalized patients: A first step for larger use of a priori modeling approach at bed side
Authors: Terrier Jean , Gaspar Frédéric , Gosselin Pauline , Raboud Olivier , Lenoir Camille , Rollason Victoria , Csajka Chantal , Samer Caroline , Fontana Pierre , Daali Youssef , Reny Jean‐Luc ,   for the OptimAT study group
Published: October 2023

AbstractWhen used in real‐world conditions, substantial interindividual variations in direct oral anticoagulant (DOAC) plasma concentrations are observed for a given dose, leading to a risk of over‐ or under‐exposure and clinically significant adverse events. Physiologically‐based pharmacokinetic (PBPK) models could help physicians to tailor DOAC prescriptions in vulnerable patient populations, such as those in the hospital setting. The present study aims to validate prospectively PBPK models for rivaroxaban and apixaban in a large cohort of elderly, polymorbid, and hospitalized patients. In using a model of geriatric population integrating appropriate physiological parameters into models first optimized with healthy volunteer data, observed plasma concentration collected in hospitalized patients on apixaban (n = 100) and rivaroxaban (n = 100) were adequately predicted (ratio predicted/observed area under the concentration curve for a dosing interval [AUCtau] = 0.97 [0.96–0.99] geometric mean, 90% confidence interval, ratio predicted/observed AUCtau = 1.03 [1.02–1.05]) for apixaban and rivaroxaban, respectively. Validation of the present PBPK models for rivaroxaban and apixaban in in‐patients represent an additional step toward the feasibility of bedside use.
COVID‐19 in hematopoietic stem‐cell transplant recipients: A systematic review and meta‐analysis of clinical characteristics and outcomes
Authors: Randi Bruno Azevedo , Higashino Hermes Ryoiti , Silva Vinícius Ponzio da , Xavier Erick Menezes , Rocha Vanderson , Costa Silvia Figueiredo 
Published: October 2023

AbstractPatients who undergo hematopoietic stem‐cell transplantation (HSCT) are more susceptible to developing severe forms of COVID‐19 with an increased risk of mortality. The aim of this study was to analyze, by performing a systematic review and meta‐analysis, all studies that evaluated COVID‐19 in HSCT adult recipients and present clinical characteristics and outcomes. Studies were eligible for inclusion if they: (I) described the clinical characteristics of COVID‐19 in adult (aged 18 years old or above) HSCT recipients; (II) described outcomes of COVID‐19 in this population, mainly lethality; (III) were full‐text articles. We searched MedLine, Embase, SCOPUS, LILACS and Web of Science for full‐text studies that evaluated COVID‐19 in adult HSCT patients until 26 Apr 2023. Two independent reviewers screened the articles and extracted the data. The Joanna Briggs Institute (JBI) Critical Appraisal Checklist for Studies Reporting Prevalence Data was used to assess quality of the included studies. Meta‐analysis was performed and the pooled prevalence of severe/critical disease and of death with a 95% CI was calculated with the random‐effects model. Sixteen studies were included; seven (43.7%) were multicenter. Most of the studies were from Europe (37.5%). All of them had a low risk of bias using the JBI Checklist. A total of 1186 patients were included. Allogeneic HSCT patients were the majority in most studies, with a total of 861 patients (72.5%). The symptomatic rate was 79.4%. The pooled prevalence of severe/critical COVID‐19 was 24.0% (95% CI 0.13–0.36; I2 = 94%; n = 334/990). The pooled prevalence of death for the entire population was 17% (95% CI 0.13–0.22; I2 = 76%; n = 221/1117), 17% (95% CI 0.12–0.23; I2 = 67%; n = 152/822) for allogeneic‐HSCT and 14% (95% CI 0.08–0.22; I4 = 65%; n = 48/293) for autologous‐HSCT. In conclusion, frequently the infection of SARS‐CoV‐2 in HSCT was symptomatic and lethality is higher than in general population. Thus, it is essential to focus on the implementation of measures to mitigate the risk of SARS‐CoV‐2 infection in this population, as well as to carefully assess HSCT recipients who develop COVID‐19.
Surface Modification of Nickel Titanate Nanocubes with Ultra‐small Palladium and Platinum Nanocrystals to Promote Solar Hydrogen Generation under Visible Light
Authors: Moses Yilleng T. , Bastia Sweta , Kumar Niharika , Chaudhary Yatendra S. 
Published: October 2023

AbstractModification of nickel titanate nanocubes with metal nanocrystals is a viable approach to build a Schottky heterojunction for efficient hydrogen generation. The deconvoluted XPS spectrum of Pt 4 f (peaks at 72.0 and 75.5 eV corresponding to Pt° and Pt2+) and Pd 3d3/2 (335.4 and 336.7 eV corresponding to Pd° and Pd2+) and presence of lattice fringes in HRTEM at 2.19 Å of Pd°, reveal the formation of heterojunction in Pd−NiTiO3 and Pt−NiTiO3 nanocubes. The solar hydrogen generation investigation exhibits 2‐fold enhancement in HER (130 and 165 μmol g−1 h−1 while using Pt−NiTiO3 and Pd−NiTiO3, respectively) than that of bare NiTiO3 (88 μmol g−1 h−1). The creation of heterojunctions between titanates and metal nanoparticles, facilitating efficient transport of photo‐generated electron to empty or partially filled d or f orbitals of metals, thereby lowering electron‐hole recombination rate, as revealed by shorter average lifetime 29 ns (Pd−NiTiO3) than 64 ns (NiTiO3). Further, the unison of faster charge transfer kinetics as revealed by the Nyquist plot, more negative flatband potential (Efb −0.3 vs. RHE) leading to appropriate band bending, reduced overpotential requirement, higher oxygen vacancies (19.46 %) and uniform dispersion of metal atoms on NiTiO3 surfaces that are acting as trapping centers etc. are enabling improved hydrogen generation in the case of Pd−NiTiO3.
Cyclic‐Phenoxaphosphinine‐Based Mixed Phosphonium‐Iodonium Ylides with Electron‐Withdrawing Substituents – Synthesis and Structural Features
Authors: Nenashev Anton , Dospekhov Dmitrii , Zavaruev Mikhail , Potapov Ilia , Levina Irina , Roznyatovsky Vitaly , Mironov Andrey , Pisarev Sergey , Pavlova Anna , Podrugina Tatyana 
Published: October 2023

AbstractA series of phosphonium ylides and mixed phosphonium‐iodonium ylides based on cyclic phenoxaphosphinine has been synthesized, representing a new structural type of ylides. The influence of the electron‐withdrawing substituents of various nature on the stability and physicochemical properties of phenoxaphosphonium ylides is discussed. Our findings reveal a progressive reduction in ylide stability as the carbonyl group is replaced first with a phosphonate group and then with a nitrile group. NMR data indicates that the presence of a cyclic phosphonium group results in a lowered energy barrier to rotation about the carbon‐carbon bond, both in phosphonium and mixed phosphonium‐iodonium ylides with α‐carboxyl substituents when compared to triarylphosphonium ylides. These experimental results are further supported and analyzed in the context of density functional theory (DFT) calculations.