bluuebunny/crossref_metadata_2025_split huggingface dataset:
International consensus recommendations for the use of prolonged‐infusion beta‐lactam antibiotics: Endorsed by the American College of Clinical Pharmacy, British Society for Antimicrobial Chemotherapy, Cystic Fibrosis Foundation, European Society of Clinical Microbiology and Infectious Diseases, Infectious Diseases Society of America, Society of Critical Care Medicine, and Society of Infectious Diseases Pharmacists: An executive summary
Authors: Hong Lisa T. , Downes Kevin J. , FakhriRavari Alireza , Abdul‐Mutakabbir Jacinda C. , Kuti Joseph L. , Jorgensen Sarah , Young David C. , Alshaer Mohammad H. , Bassetti Matteo , Bonomo Robert A. , Gilchrist Mark , Jang Soo Min , Lodise Thomas , Roberts Jason A. , Tängdén Thomas , Zuppa Athena , Scheetz Marc H. 
Published: August 2023

AbstractIntravenous β‐lactam antibiotics remain a cornerstone in the management of bacterial infections due to their broad spectrum of activity and excellent tolerability. β‐lactams are well established to display time‐dependent bactericidal activity, where reductions in bacterial burden are directly associated with the time that free drug concentrations remain above the minimum inhibitory concentration (MIC) of the pathogen during the dosing interval. In an effort to take advantage of these bactericidal characteristics, prolonged (extended and continuous) infusions (PI) can be applied during the administration of intravenous β‐lactams to increase time above the MIC. PI dosing regimens have been implemented worldwide, but implementation is inconsistent. We report consensus therapeutic recommendations for the use of β‐lactam PI developed by an expert international panel with representation from clinical pharmacy and medicine. This consensus guideline provides recommendations regarding pharmacokinetic and pharmacodynamic targets, therapeutic drug monitoring considerations, and the use of PI β‐lactam therapy in the following patient populations: severely ill and nonseverely ill adult patients, pediatric patients, and obese patients. These recommendations provide the first consensus guidance for the use of β‐lactam therapy administered as PIs and have been reviewed and endorsed by the American College of Clinical Pharmacy (ACCP), the British Society for Antimicrobial Chemotherapy (BSAC), the Cystic Fibrosis Foundation (CFF), the European Society of Clinical Microbiology and Infectious Diseases (ESCMID), the Infectious Diseases Society of America (IDSA), the Society of Critical Care Medicine (SCCM), and the Society of Infectious Diseases Pharmacists (SIDP).
Surface activation of thin polyvinyl alcohol films by atmospheric pressure plasma jet: Influence of electron temperature
Authors: Lamichhane Prajwal , Acharya Tirtha R. , Park JaeWoo , Amsalu Kirubel A. , Park Byoungchoo , Choi Eun Ha 
Published: August 2023

AbstractThis study investigates the effects of nonthermal plasma characteristics on surface treatments of polyvinyl alcohol with various diagnostics such as Raman spectroscopy, work of adhesion, optical emission spectroscopy, and current–voltage measurements. Our findings demonstrate the importance of controlling the plasma's electron temperature and density to achieve the desired surface treatment outcomes. We show that plasma jets with varying electron temperatures are more appropriate for different surface treatments, with high electron temperatures than 1.1 eV suitable for functional group (C═O) insertion abiding macro‐scale surface roughness and low electron temperatures for plasma etching, which increased surface roughness significantly. Plasma electron temperatures between 1.1 and 1.3 eV are best for treatment as higher ones cause bond breaking while lower ones would etch the surface.
The effect of transcranial direct current stimulation associated with video game training on the postural balance of older women in the community: A blind, randomized, clinical trial
Authors: Corrêa Fernanda Ishida , Kunitake Andre Issao , Segheto Wellington , Duarte de Oliveira Max , Fregni Felipe , Ferrari Corrêa João Carlos 
Published: August 2023

AbstractBackgroundFalls are frequent in older adults and can cause trauma, injury, and death. Fall prevention with virtual reality presents good results in improving postural control. Transcranial Direct Current Stimulation (tDCS) has been used with the same aim; however, the combination of the two techniques has still been little studied.PurposeTo assess whether tDCS can enhance the effect of video game training (VGT) on improving the postural balance of healthy older women.MethodA blinded, randomized, controlled clinical trial was conducted with 57 older women who were randomized to three balance training groups: Control Group (VGT), Anodal Group (VGT combined with anodic tDCS‐atDCS), and Sham Group (VGT combined with sham tDCS‐stDCS). Balance training was performed twice a week for four weeks, totalizing eight 20‐min sessions using VGT associated with tDCS. Postural balance was assessed pre‐and post‐training and 30 days after the end of the eight sessions using the Mini‐Balance Evaluation Systems Test.ResultsCompared to pre‐intervention the Mini BEST test increased similarly in the three groups in post‐intervention (control: pre 23.7 ± 2.8 to post 27.0 ± 2.2; anodal: pre 24.4 ± 1 to post 27.7 ± 0.8 and sham: pre 24.2 ± 1.9 to post 26.5 ± 1.6; p < 0.001) and follow‐up (control: pre 23.7 ± 2.8 to follow‐up 26.8 ± 2.3; anodal: pre 24.4 ± 1 to follow‐up 27.3 ± 1.4 and sham: pre 24.2 ± 1.9 to follow‐up 26.8 ± 1.5; p < 0.001).ConclusionThere was an improvement in the postural balance of the three training groups that were independent of tDCS.DiscussionSome studies have shown the positive tDCS effects associated with other tasks to improve balance. However, these results convey the effects of only anodic‐tDCS compared to sham‐tDCS. Possibly, the effect of VGT surpassed the tDCS effects, promoting a ceiling effect from the combination of these two therapies. However, studies with other therapies combined with tDCS for older adults deserve to be investigated, as well as in frail older people.
RNA tertiary structure prediction using RNAComposer in CASP15
Authors: Sarzynska Joanna , Popenda Mariusz , Antczak Maciej , Szachniuk Marta 
Published: August 2023

AbstractAs CASP15 participants, in the new category of 3D RNA structure prediction, we applied expert modeling with the support of our proprietary system RNAComposer. Although RNAComposer is primarily known as an automated web server, its features allow it to be used interactively, for example, for homology‐based modeling or assembling models from user‐provided structural elements. In the paper, we present various scenarios of applying the system to predict the 3D RNA structures that we employed. Their combination with expert input, comparative analysis of models, and routines to select representative resultant structures form a ready‐for‐reuse workflow. With selected examples, we demonstrate its application for the in silico modeling of natural and synthetic RNA molecules targeted in CASP15.
Advancing RNA 3D structure prediction: Exploring hierarchical and hybrid approaches in CASP15
Authors: Li Jun , Zhang Sicheng , Chen Shi‐Jie 
Published: August 2023

AbstractIn CASP15, we used an integrated hierarchical and hybrid approach to predict RNA structures. The approach involves three steps. First, with the use of physics‐based methods, Vfold2D‐MC and VfoldMCPX, we predict the 2D structures from the sequence. Second, we employ template‐based methods, Vfold3D and VfoldLA, to build 3D scaffolds for the predicted 2D structures. Third, using the 3D scaffolds as initial structures and the predicted 2D structures as constraints, we predict the 3D structure from coarse‐grained molecular dynamics simulations, IsRNA and RNAJP. Our approach was evaluated on 12 RNA targets in CASP15 and ranked second among all the 34 participating teams. The result demonstrated the reliability of our method in predicting RNA 2D structures with high accuracy and RNA 3D structures with moderate accuracy. Further improvements in RNA structure prediction for the next round of CASP may come from the incorporation of the physics‐based method with machine learning techniques.
Analysis of accidents in chemistry/chemical engineering laboratories in Korea
Authors: Kim Jong Gu , Jo Han Jin , Roh Young Hee 
Published: August 2023

AbstractThis is the first study to statistically analyze all chemical laboratory accidents in South Korea during 2015–2021 to examine the relationship among accident types and causes, damage types, and damaged areas. The data included accidents with injury requiring treatment for more than three days, following the standards of the Act on the Establishment of Safe Laboratory Environment. Frequency analysis was conducted on the current status of each variable, and a cross‐tabulation analysis identified the associations among them. The results identified 1380 laboratory accidents, with 342 chemistry/chemical engineering accidents. Chemical accidents were categorized as fires, explosions, and spills according to accident type; spills exhibited the highest frequency (69.0%) and were mostly caused by inadequate handling of chemicals (62.5%). Most explosions (62.2%) and fires (52.2%) were caused by abnormal/runaway reactions. Burn damage was high in all accident types, especially spills (76.1%). The face was frequently damaged across all accident types, while explosions damaged multiple areas. Several safety management measures are proposed to prevent/reduce spills, explosions, fires, and damage based on the results. The results can help researchers develop new protective technologies for safety in chemistry/chemical engineering laboratories.
Point mutations including a novel Pro‐197‐Phe mutation confer cross‐resistance to acetolactate synthase (ALS) inhibiting herbicides in Lactuca serriola in Australia
Authors: Merriam Alicia B , Malone Jenna M , Hereward James P , Gill Gurjeet , Preston Christopher 
Published: August 2023

AbstractBACKGROUNDControl of prickly lettuce has become increasingly difficult for lentil growers in southern Australia because of widespread resistance to common herbicides, a lack of alternative herbicide options and the prolific production of highly mobile seed. This study aimed to quantify acetolactate synthase (ALS)‐inhibiting herbicide resistance in the Mid North (MN) and Yorke Peninsula (YP) of South Australia, characterize the resistance mutations present and investigate population structure and gene flow in this species.RESULTSResistance was identified in all populations tested, with average survival of 92% to chlorsulfuron and 95% to imazamox + imazapyr. Five different amino acid substitutions were identified at proline 197 of the ALS gene. There was no significant difference in the median lethal dose (LD50) between plants with these five different substitutions when treated with metsulfuron‐methyl; however, the imidazolinone resistance level was higher in plants with a phenylalanine substitution and lower in plants with a serine. Population structure based on 701 single nucleotide polymorphisms and 271 individuals provided evidence for both independent evolution of the same mutation in different populations, as well as frequent short‐ to medium‐distance dispersal accompanied by occasional long‐distance dispersal events. The overall inbreeding coefficient (FIS) was calculated at 0.5174, indicating an intermediate level of outcrossing despite the cross‐pollination experiment showing only low outcrossing. In the structure analyses, most individuals from YP were assigned to a single cluster, whereas most individuals from MN were assigned 50% to each of two clusters, indicating some genetic differences between these two regions, but also evidence for dispersal between them.CONCLUSIONSUse of imidazolinone herbicides has selected for mutations conferring higher levels of resistance, such as the Pro‐197‐Phe mutation, and resulted in further spread of resistance in this species. © 2023 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
A comprehensive evaluation in clinic and physiologically‐based pharmacokinetic modeling and simulation to confirm lack of cytochrome P450–mediated drug–drug interaction potential for pomotrelvir
Authors: Yang Ziping , Rioux Nathalie , Vincent Ludwig , Jones Hannah M. , Cha David , Plummer Andrew , Wilfret David , Kearney Brian P. 
Published: August 2023

AbstractPomotrelvir is a new chemical entity and potent direct‐acting antiviral inhibitor of the main protease of coronaviruses. Here the cytochrome P450 (CYP)–mediated drug–drug interaction (DDI) potential of pomotrelvir was evaluated for major CYP isoforms, starting with in vitro assays followed by the basic static model assessment. The identified CYP3A4‐mediated potential DDIs were evaluated clinically at a supratherapeutic dose of 1050 mg twice daily (b.i.d.) of pomotrelvir, including pomotrelvir coadministration with ritonavir (strong inhibitor of CYP3A4) or midazolam (sensitive substrate of CYP3A4). Furthermore, a physiologically‐based pharmacokinetic (PBPK) model was developed within the Simcyp Population‐based Simulator using in vitro and in vivo information and validated with available human pharmacokinetic (PK) data. The PBPK model was simulated to assess the DDI potential for CYP isoforms that pomotrelvir has shown a weak to moderate DDI in vitro and for CYP3A4 at the therapeutic dose of 700 mg b.i.d. To support the use of pomotrelvir in women of childbearing potential, the impact of pomotrelvir on the exposure of the representative oral hormonal contraceptive drugs ethinyl estradiol and levonorgestrel was assessed using the PBPK model. The overall assessment suggested weak inhibition of pomotrelvir on CYP3A4 and minimal impact of a strong CYP3A4 inducer or inhibitor on pomotrelvir PK. Therefore, pomotrelvir is not anticipated to have clinically meaningful DDIs at the clinical dose. These comprehensive in vitro, in clinic, and in silico efforts indicate that the DDI potential of pomotrelvir is minimal, so excluding patients on concomitant medicines in clinical studies would not be required.
A balanced model of a hurricane vortex coupled to a boundary layer
Authors: Beare Robert J. , Cullen Mike J. P. 
Published: August 2023

AbstractThe boundary layer plays a key role in several aspects of hurricane dynamics. Here we focus on its contribution to the balanced circulation. Previous studies, whilst including centrifugal terms, have not included an explicit balance in the boundary layer. Here, we improve the balanced theory to include an Ekman balance, the so‐called frictional axisymmetric vortex (FAV). This approach is analogous to semigeostrophic theory that includes realistic boundary‐layer diffusion: semigeotriptic (SGT) theory. We formulate the FAV for an axisymmetric system in cylindrical polar coordinates. We then derive a Sawyer–Eliassen equation for the vertical circulation. Example solutions for idealised hurricane‐scale and synoptic‐scale vortices are compared.
Defect Induced Unconventional Ferromagnetism in Au Intercalated Bi2Se3 Nanocrystals for Spintronic Applications
Authors: Das Soumendra Kumar , Sahoo Utkalika P. , Das Bidyadhar , Ghorai Gurupada , Samal Prasanjit , Sahoo Pratap K. 
Published: August 2023

AbstractBreaking time‐reversal symmetry through magnetic impurities has been a useful strategy for achieving exotic physical phenomena in topological insulators for a long time. In contrast, reports on achieving ferromagnetism in topological insulators by introducing non‐magnetic elements are very scarce. The present article illustrates Au ion implantation as an alternative tool to study the structural and magnetic properties in the Bi2Se3 nanocrystals grown by the chemical vapor deposition. The as‐grown pristine Bi2Se3 exhibits triangular and hexagonal plate‐like morphology, which undergoes structural distortion with increased Au ions. The room temperature Raman spectra show defect‐induced phonon softening with ion fluence. The non‐magnetic Bi2Se3 exhibit room temperature ferromagnetic hysteresis that originates from Bi vacancies which is verified from the density functional theory (DFT)calculations. The incorporation of Au ions initially decreases the magnetic moment up to the fluence 1 × 1014 ions cm−2 and enhances at higher fluences due to the formation of Au nanoclusters. The experimental and DFT results suggest a competition between the Se “4p” states and Au “5d” states for the non‐monotonic behavior of magnetic properties. The present work on Au intercalation in Bi2Se3 can pave the way to design artificial topological insulator devices for potential technological applications for future spintronics and quantum computations.
Grassland degradation induces high dietary niche overlap between two common livestock: cattle and sheep
Authors: Xu Man , Song Yueqing , Zhou Yipeng , Wang Yao , Xu Tongtong , Zhao Xuan , Li Zhiqiang , Wang Ling 
Published: August 2023

AbstractIntroductionDiet selection of grazing livestock is one of the critical factors affecting the diversity and composition of plant communities in grasslands, with consequent impacts for ecosystem functioning. Co‐grazing of multiple livestock species could create additive or complementary effects on plant communities due to diet overlap or differentiation among livestock species. However, there is only limited knowledge about diet overlap and differentiation of co‐occurring livestock species and whether or how these diet characteristics change with grassland degradation.Materials and MethodsWe experimentally test the diets of two commonly co‐occurring livestock species (cattle and sheep) and the dietary niche partitioning/overlap between them in non‐degraded, moderately and severely degraded grasslands.ResultsCattle exhibited broader diet than sheep, and diet overlap between species was lower in non‐degraded grasslands. As grassland degradation increased the availability of annual plants, interspecific niche overlap between cattle and sheep gradually increased, and cattle suffered a resulting dietary niche compression. Sheep maintained a relatively narrow and constant dietary breadth.ConclusionThe increasing dietary niche overlap between livestock species with increasing extent of grassland degradation indicated increased additive effects of cattle and sheep co‐grazing on plant community, and thus stronger effects on plant community composition and diversity.
Catalytic Chemical Vapor Deposition Methodology for Carbon Nanotubes Synthesis
Authors: Vir Singh Man , Kumar Tiwari Ajay , Gupta Rajeev 
Published: August 2023

AbstractCarbon nanomaterial is a smart material of the 21stcentury. This review encompasses various studies involved in carbon nanotube synthesis (CNTs) (Single and multi‐walled) using the catalytic chemical vapor deposition method (CVD). Due to their structural features, the promising branch of nanotechnology is that CNTs possess electrical, magnetic, thermal, chemical, mechanical, and optical properties. 90 to 99 % CNTs were synthesized by the CVD method (Tip growth model and Base growth model) while 80 to 80 % were by laser ablation and only 70 % by arc discharge methods. In CVD method has used a gaseous phase hydrocarbon to pass through a tube‐shaped reactor in the presence of various catalysts at 500–1000 °C to form CNTs. This is one of the significant advantages as compared to other growth methodologies. Further, various parameters responsible for CNTs production are also explored. By comparing hydrocarbons such as methane, graphite, and coal, coal is an abundant and economically viable carbon source.
Azide‐Alkyne Cycloaddition Reaction Catalyzed by Cu(II) Complexes: Studies on the effect of Different Ligand Systems
Authors: Kumari Sheela , Singh Sain , Ghosh Kaushik 
Published: August 2023

AbstractA series of bidentate ligands L1–L6 (where L1=2‐(2‐(diphenylmethylene)‐1‐phenylhydrazinyl)pyridine, L2=(E)‐2‐(2‐benzylidene‐1‐phenylhydrazinyl)pyridine, L3=(E)‐2‐(2‐(4‐methoxybenzylidene)‐1‐phenylhydrazinyl)pyridine, L4=(E)‐2‐(2‐(4‐chlorobenzylidene)‐1‐phenylhydrazinyl)pyridine, L5=(E)‐2‐(2‐(4‐nitrobenzylidene)‐1‐phenylhydrazinyl)pyridine, L6=(E)‐N,N‐dimethyl‐4‐((2‐phenyl‐2‐(pyridin‐2‐yl)hydrazono)methyl)aniline) were synthesized and characterized using reported literature.[1–4] Ligands were reacted with Cu(NO3)2 metal salt to synthesize metal complexes [Cu(L1‐6)(ONO2)(H2O)]NO3 i. e., (C1–C6). Metal complexes were characterized by IR, UV‐Visible, TGA and ESI‐MS spectral methods. The molecular structure of complex C2 was analyzed by single crystal X‐ray technique. Complexes were employed as catalysts to perform click reaction. The catalytic reaction was also observed in situ by reacting ligands with Cu(NO3)2 metal salt in presence of sodium ascorbate. The role of substituents present in the ligand frame of metal complexes were studied, and a probable mechanism was proposed.
Ring‐Opening Cross‐Coupling/Cyclization Reaction of Cyclopropanols with Organic Compounds
Authors: Doraghi Fatemeh , Pegah Aledavoud Seyedeh , Fakhrioliaei Azadeh , Larijani Bagher , Mahdavi Mohammad 
Published: August 2023

AbstractCyclopropanols, due to their particular chemistry, can participate in various synthetic reactions with retention or cleavage of the strained three‐membered ring. Direct cross‐coupling ring‐opening reaction of such molecules access to organic compounds, such as ketones has great importance in medicinal chemistry and material sciences. Hence, the coupling reaction/cyclization ring‐opening of cyclopropanols for constructing new valuable molecules in the presence of a transition metal catalyst or under metal‐free conditions is described in this context. The features of the reactions are discussed, and the mechanisms of the challenging reactions are highlighted.
Design of Acetylcholinesterase Inhibitors as Promising Anti‐Alzheimer's Agents Based on QSAR, Molecular Docking, and Molecular Dynamics Studies of Liquiritigenin Derivatives
Authors: Nour Hassan , Hashmi Md Amiruddin , Belaidi Salah , Errougui Abdelkbir , El Kouali Mhammed , Talbi Mohammed , Chtita Samir 
Published: August 2023

AbstractCholinesterase inhibitors are promising drugs for the symptomatic treatment of Alzheimer's disease. In the current study, we explored the quantitative structure activity relationship (QSAR) of a series of Liquiritigenin derivatives recently assessed for their anti‐acetylcholinesterase activity. The multiple linear regression was applied to establish a QSAR model relating the biological activities of the studied compounds to their molecular descriptors. The QSAR model quality was evaluated by adopting Golbraikh and Tropsha's criteria. The obtained results highlight the fact that the developed model is perfectly valid (MSE=0.038; R2=0.789; R2adj=0.747; Q2CV=0.670; F=18.751) and exhibit high predictive power (R2test=0.760). Besides, Balaban Index (J), total energy (ET), dipole moment (μ) and electrophilicity index (ω) were identified to be the most relevant descriptors governing the anti‐acetylcholinesterase activity. By analyzing these molecular features, new Liquiritigenin derivatives with enhanced anti‐acetylcholinesterase activity were designed. Moreover, both molecular docking and molecular dynamics were performed to support the obtained results. In addition, the pharmacokinetics properties corresponding to the designed molecules were estimated. As a result, the compounds D10 and D13 were found to possess good pharmacokinetics properties and predicted to form stable complexes with the acetylcholinesterase protein, supporting their use as anti‐Alzheimer drug candidates.