bluuebunny/crossref_metadata_2025_split huggingface dataset:
Manganese Oxide Nanoparticles: An Insight into Structure, Synthesis and Applications
Authors: Yadav Pinky , Bhaduri Ayana , Thakur Atul 
Published: April 2023

AbstractManganese oxide nanoparticles with different crystal phases, morphologies, and structural diversity along with their exceptional properties like high specific surface area, a high fraction of surface atoms, non‐toxic nature, and excellent redox properties are drawing attention for various applications in storage science, especially in the batteries, super‐capacitors, energy conversion, and the environmental catalysis field. Precise control of particle size, morphology, surface area, Mnx+ oxidation state, etc. is the utmost important aspect to explore their application to the full potential. Here, the emphasis is on the recent trends in manganese oxide research – structure, synthesis, and applications. The structure of numerous crystalline phases of manganese oxide nanoparticles are summerized and several facile chemical synthesis processes to achieve the desired crystalline/amorphous structure are discoursed. Temperature and different synthesis conditions dependent phase transformations of β‐MnO2, α‐Mn2O3, and Mn3O4 from α‐MnO2 are discussed as well. The pragmatic approach directs that the application field is mostly controlled by the morphologies.
Protein‐Metabolite Interactions: Discovery and Significance
Authors: Dixit Aditi , Kalia Jeet 
Published: April 2023

AbstractMetabolites orchestrate cellular processes as either substrates, co‐enzymes, inhibitors, or activators of cellular proteins such as enzymes and receptors. Although traditional biochemical and structural biology‐based approaches have been successfully employed for the discovery of protein‐metabolite interactions, they often fail to detect transient and low‐affinity biomolecular relationships. Another limitation of these approaches is that they are performed under in vitro conditions lacking the physiological context. Recently developed mass spectrometry‐based methodologies overcome both these shortcomings, and have resulted in the discovery of global protein‐metabolite cellular interaction networks. Herein, we describe traditional and modern approaches for the discovery of protein‐metabolite interactions, and discuss the impact of these discoveries on our understanding of cellular physiology and on drug development.
From Lab to Pilot Scale: Commissioning of an Integrated Device for the Generation of Crystals
Authors: Dobler Timo , Höving Stefan , Dreiser Christian , Gleiß Marco , Gröschen Mathias , Henkel Alexander , Hörne Manuel , Schäfer Martin , Sonnenschein Jana , Wiese Georg , Wohlgemuth Kerstin , Kockmann Norbert , Nirschl Hermann 
Published: April 2023

AbstractFast time‐to‐market, increased efficiency, and flexibility of production processes are major motivators for the development of integrated, continuous apparatuses with short changeover times. Following this trend, the modular belt crystallizer was developed and characterized in lab scale with the model system sucrose‐water. Based on the promising results, the plant concept was upscaled and commissioned in industrial environment. The results are presented within the scope of this work. Starting from small seed crystals in solution, it was possible to grow, separate, and dry product particles. Further, the conducted experiments demonstrated that it is feasible to transfer the results from laboratory to pilot scale, which in turn enables accelerated process design as well as development.
Resonance‐Enhanced Emission Effects toward Dual‐State Emissive Bright Red and Near‐Infrared Emitters
Authors: Liu Xue , Zhao Fei , Chen Bang , Huang Yifu , Xu Liyan , Li Enmin , Tan Lilin , Zhang Hefeng 
Published: April 2023

AbstractResonance‐enhanced emission (REE) effect was discovered and lead to a novel dye family of hydrostyryl pyridinium derivatives in our recent work. Herein, the REE effect was employed to design a red and near‐infrared dual‐state emissive fluorophore family of SW−OH−NO2 derivatives which were easily synthesized by coupling an electron‐withdrawing group (W) onto nitro(hydroxyl)styryl (S−OH−NO2) through a C=C double bond as π‐bridge. The deprotonation of a phenolic hydroxyl group promoted by a nitro group and the electron‐withdrawing group (W) on the other side of the π‐bridge triggered resonance, resulting in significantly red‐shifted emission. All the resultant SW−OH−NO2 compounds showed excellent dual‐state emission behavior. Remarkably, hydrostyryl quinolinium (SQ−OH−NO2) is one of the smallest NIR emitter molecular skeleton (λem=725 nm, MW<400) and showed dual‐state emission characteristics and obvious viscosity‐depended fluorescent behaviors. In addition to constructing electron donor‐acceptor structures and prolonging π‐bridges, the REE effect promises a reliable strategy toward novel fluorophores with small size, long emissive wavelength, and dual‐emission characteristics, and importantly, feasible industrial manufactures and applications due to their easy and low‐cost synthesis strategy.
Allosteric Tuning of Caspase‐7: Establishing the Nexus of Structure and Catalytic Power
Authors: Hobbs Kathryn F. , Propp Jonah , Vance Nicholas R. , Kalenkiewicz Andrew , Witkin Katie R. , Ashley Spies M. 
Published: April 2023

AbstractCaspase‐7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small‐molecule targeting, but numerous drug discovery efforts have identified precious few allosteric inhibitors. Here we present the first selective, drug‐like inhibitor of C7 along with several other improved inhibitors based on our previous fragment hit. We also provide a rational basis for the impact of allosteric binding on the C7 catalytic cycle by using an integrated approach including X‐ray crystallography, stopped‐flow kinetics, and molecular dynamics simulations. Our findings suggest allosteric binding disrupts C7 pre‐acylation by neutralization of the catalytic dyad, displacement of substrate from the oxyanion hole, and altered dynamics of substrate binding loops. This work advances drug targeting efforts and bolsters our understanding of allosteric structure–activity relationships (ASARs).
A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes
Authors: Krep Lukas , Schmalz Felix , Solbach Florian , Komissarov Leonid , Nevolianis Thomas , Kopp Wassja A. , Verstraelen Toon , Leonhard Kai 
Published: April 2023

AbstractThe front cover artwork is provided by Prof. K. Leonhard's group at RWTH Aachen University. The image shows ChemTraYzer, a virtual robot, while analyzing the reaction network related to the formation and oxidation of Chloro‐Dibenzofuranes. Read the full text of the Research Article at 10.1002/cphc.202200783.
ZnO@C Microballs Wrapped with Ni(OH)2 Nanofilms for Electrochemical Sensing of Glucose and Hydrogen Peroxide
Authors: Waqas Muhammad , Hui Yanxing , Wang Limin , Fan Fangfang , Mahmood Khalid , Chen Wei , Chen Du‐Hong , Fan Youjun , Yasmeen Ghazala 
Published: April 2023

AbstractTailor‐made metal oxide/hydroxide core‐shell structures are promising for the fabrication of effective electrocatalysts. Here, we report the development of a core‐shell structure based on carbon‐doped and Ni(OH)2 nanofilms wrapped ZnO microballs (NFs−Ni(OH)2/ZnO@C MBs) for glucose and hydrogen peroxide (H2O2) monitoring. The unique ball‐like morphology of the designed structure is achieved through a facile solvothermal strategy by the control of reaction conditions. Typically, ZnO@C MBs offer highly conductive core, and the shell of Ni(OH)2 nanofilms increases the density of catalytic active sites. The interesting morphology and the brilliant electrocatalytic efficacy of designed hybrid, encourage us to design a multi‐mode sensor for glucose and H2O2 screening. The NFs−Ni(OH)2/ZnO@C MBs/GCE glucose sensor presented good sensitivities (647.899 & 161.550 μA (mmol L−1)−1 cm−2), a quick response (<4 s), lower limit of detection (0.04 μmol L−1), and wide detection range (0.004–1.13 & 1.13–5.02 mmol L−1). Similarly, the same electrode revealed excellent H2O2 sensing features including good sensitivities, two linear parts of 3.5–452 and 452–1374 μmol L−1, and detection limit of 0.03 μmol L−1 as well as high selectivity. Thus, the development of novel hybrid core‐shell structure is useful for potential applications in glucose and H2O2 screening from environmental and physiological samples.
Obesity defined molecular endotypes in the synovium of patients with osteoarthritis provides a rationale for therapeutic targeting of fibroblast subsets
Authors: Wijesinghe Susanne N. , Badoume Amel , Nanus Dominika E. , Sharma‐Oates Archana , Farah Hussein , Certo Michelangelo , Alnajjar Fawzeyah , Davis Edward T. , Mauro Claudio , Lindsay Mark A. , Jones Simon W. 
Published: April 2023

AbstractBackgroundOsteoarthritis (OA), a multifaceted condition, poses a significant challenge for the successful clinical development of therapeutics due to heterogeneity. However, classifying molecular endotypes of OA pathogenesis could provide invaluable phenotype‐directed routes for stratifying subgroups of patients for targeted therapeutics, leading to greater chances of success in trials. This study establishes endotypes in OA soft joint tissue driven by obesity in both load‐bearing and non‐load bearing joints.MethodsHand, hip, knee and foot joint synovial tissue was obtained from OA patients (n = 32) classified as obese (BMI > 30) or normal weight (BMI 18.5–24.9). Isolated fibroblasts (OA SF) were assayed by Olink proteomic panel, seahorse metabolic flux assay, Illumina's NextSeq 500 bulk and Chromium 10X single cell RNA‐sequencing, validated by Luminex and immunofluorescence.ResultsTargeted proteomic, metabolic and transcriptomic analysis found the inflammatory landscape of OA SFs are independently impacted by obesity, joint loading and anatomical site with significant heterogeneity between obese and normal weight patients, confirmed by bulk RNAseq. Further investigation by single cell RNAseq identified four functional molecular endotypes including obesity specific subsets defined by an inflammatory endotype related to immune cell regulation, fibroblast activation and inflammatory signaling, with up‐regulated CXCL12, CFD and CHI3L1 expression. Luminex confirmed elevated chitase3‐like‐1(229.5 vs. 49.5 ng/ml, p < .05) and inhibin (20.6 vs. 63.8 pg/ml, p < .05) in obese and normal weight OA SFs, respectively. Lastly, we find SF subsets in obese patients spatially localise in sublining and lining layers of OA synovium and can be distinguished by differential expression of the transcriptional regulators MYC and FOS.ConclusionThese findings demonstrate the significance of obesity in changing the inflammatory landscape of synovial fibroblasts in both load bearing and non‐load bearing joints. Describing multiple heterogeneous OA SF populations characterised by specific molecular endotypes, which drive heterogeneity in OA disease pathogenesis. These molecular endotypes may provide a route for the stratification of patients in clinical trials, providing a rational for the therapeutic targeting of specific SF subsets in specific patient populations with arthritic conditions.
Günter Kelbg, the Kelbg potential and its impact on quantum plasma theory
Authors: Bonitz M. , Ebeling W. , Filinov A. , Kraeft W.D. , Redmer R. , Röpke G. 
Published: April 2023

AbstractGünter Kelbg did remarkable early work in the field of quantum statistical physics, in particular for dense quantum plasmas. In 2022 we celebrated his 100th birthday. On this occasion, we give a brief overview of his main scientific achievements in the field of quantum plasmas, complemented by some biographical background of his research and teaching environment at Rostock University. Kelbg's main achievement is the derivation of a regularized quantum pair potential. We demonstrate that it is still of high relevance for molecular dynamics and quantum Monte Carlo simulations of dense plasmas.
A million reasons or just one? How coin flips impact the number of relevant reasons for decisions
Authors: Jaffé Mariela E. , Douneva Maria , Bartlome Ronja , Greifeneder Rainer 
Published: April 2023

AbstractWhen individuals face difficult decisions, they may turn to random decision‐making aids, such as coin flips, for support. Here, we show that flipping a coin before making a decision impacts the number of reasons that individuals consider when making consumer choices (Study 1), policy decisions (Study 2), personal decisions (Study 3) and breakup decisions (Studies 4a, 4b, 4c). In Studies 1 to 3, flipping a coin resulted in fewer reasons or a reduced increase in the number of reasons that were deemed important. In contrast, when looking at qualitatively different decisions such as breakup decisions (4a to 4c), where using a coin flip may be perceived as unacceptable, flipping a coin resulted in more reasons being taken into account. Across studies, we show that flipping a coin impacts decision‐making processes. Taking breakup decisions aside, a coin flip may ease decision‐making by decreasing the number of reasons taken into account.
Race‐based shifting standards of SES: Potential moderators and implications
Authors: Weeks Matthew , Robinson Jessica , Stansberry Jacob , Connor Paul 
Published: April 2023

AbstractWe report three studies investigating race‐based shifts in interpersonal judgments of SES, investigating potential racism‐related correlates and implications for social judgments. Study 1 examined differences in these race‐based shifts based on respondent race and SES, as well as social dominance orientation, while Study 2 investigated differences based on explicit racial prejudice and motivations to control prejudiced responses. While replicating the shifting standards effect, we observed no relation between either the demographic or prejudice measures and the shifting standards effect. Study 3 used individual differences in the tendency to make these race‐based shifts to predict discriminatory judgments in monetary expectations. Overall, the results supported individual tendencies to make race‐based shifts in judgments of another's SES, and suggest this shift is largely independent of several prominent racial prejudice constructs and predicts potentially discriminatory behaviour. The results are discussed in their implications for interracial and interclass interactions and discriminatory judgments.
Prescribed antiseizure medication doses and their relation to defined daily doses for achieving seizure freedom in newly diagnosed patients with epilepsy
Authors: Hersi Hire , Raitanen Jani , Saarinen Jukka T. , Peltola Jukka 
Published: April 2023

AbstractObjectivesTo investigate the antiseizure medication (ASM) doses required to achieve seizure freedom and their correlation with the World Health Organization's defined daily doses (DDDs) in patients aged 16 years or older with newly diagnosed epilepsy.MethodsThe study included 459 patients with a validated diagnosis of new‐onset epilepsy. Patient records were retrospectively analyzed to determine the ASM doses in patients with or without seizure freedom during follow‐up. The DDD of the relevant ASM was then retrieved.ResultsThe seizure‐freedom rate with first and subsequent ASMs was 88% (404/459 patients) during the follow‐up. The mean prescribed doses (PDDs) and PDD/DDD ratio of the most commonly used ASMs, ie, oxcarbazepine (OXC), carbamazepine (CBZ), and valproic acid (VPA), differed significantly between seizure‐free and non‐seizure‐free status (992 mg and 0.99 vs 1132 mg and 1.13; 547 mg and 0.55 vs 659 mg and 0.66; and 953 mg and 0.64 vs 1260 mg and 0.84, respectively). The effect of the OXC dose as the first failed ASM on the possibility of achieving seizure freedom was significant (Fisher's exact test, p = 0.002). Thirty‐four of 43 patients (79%) in which an OXC dose of ≤900 mg failed became seizure‐free, as compared with 24 of 54 patients (44%) with a failed OXC dose >900 mg.SignificanceThe present study provides new insights into the doses of the commonly used ASMs such as OXC, CBZ, and VPA that can lead to seizure freedom as monotherapy or as combination therapy. The higher PDD/DDD ratio of OXC (0.99) than that of CBZ or VPA renders a generalized PDD/DDD comparison highly problematic.
Walking through the valley of the shadow of death—The psychotherapy of the head and neck cancer patient expressing suicidal ideations and impulses
Authors: Heyda Alicja , Bieleń Agata , Wygoda Andrzej , Składowski Krzysztof 
Published: April 2023

AbstractThe paper aims to show the multilevel and complex cooperation and the inclusion of the psychotherapist leading the psychotherapy in the medical team at the radiotherapy and clinical oncology clinic. We illustrate these interventions with the case of Stan. This 43‐year‐old firefighter was diagnosed with advanced head and neck cancer and pre‐existing mental health problems meeting the criteria of ICD‐10: obsessive‐compulsive disorder, post‐traumatic stress disorder and psychoactive substance abuse. During the treatment, suicidal thoughts and impulses emerged, triggered at the hospital by electronic noises and the feeling of entrapment without a way out. This situation put the patient at high risk and the whole healthcare team needed an urgent effective response. The patient agreed to stay in the secured room, where he was cared for by doctors, nurses, a dietitian, and a psychotherapist. He actively attended daily sessions with noticeable engagement. Psychotherapy sessions focused on alleviating posttraumatic stress disorder and OCD. Mindfulness and breathwork‐based exercises were implemented to increase non‐judgemental self‐awareness and regulate the over‐aroused nervous system. As a result, the patient's mental health has improved and the completion of the cancer treatment was possible. Psychotherapy, good therapeutic alliance, and attentive teamwork effectively managed his mental health and treatment‐related symptoms.
Current evidence for avoidant restrictive food intake disorder: Implications for clinical practice and future directions
Authors: Archibald Tanith , Bryant‐Waugh Rachel 
Published: April 2023

AbstractBackgroundARFID (avoidant restrictive food intake disorder) is a relatively new diagnostic term covering a number of well‐recognised, clinically significant disturbances in eating behaviour unrelated to body weight/shape concerns. Its phenotypic heterogeneity combined with much about the condition remaining unknown, can contribute to uncertainties about best practice. While other reviews of the evidence base for ARFID exist, few specifically target health care professionals and implications for clinical practice.MethodsA narrative review was conducted to synthesise the findings of ARFID papers in scientific journals focussing on four key areas relevant to clinical practice: prevalence, assessment and characterisation of clinical presentations, treatment, and service delivery. Freely available online databases were searched for case studies and series, research reports, review articles, and meta‐analyses. Findings were reviewed and practice implications considered, resulting in proposed clinical recommendations and future research directions.ResultsWe discuss what is currently known about the four key areas included in this review. Based on available evidence as well as gaps identified in the literature, recommendations for clinical practice are derived and practice‐related research priorities are proposed for each of the four of the areas explored.ConclusionPrevalence studies highlight the need for referral and care pathways to be embedded across a range of health care services. While research into ARFID is increasing, further studies across all areas of ARFID are required and there remains a pressing need for guidance on systematic assessment, evidence‐based management, and optimal service delivery models. Informed clinical practice is currently predominantly reliant on expert consensus and small‐scale studies, with ongoing routine clinical data capture, robust treatment trials and evaluation of clinical pathways all required. Despite this, a number a positive practice points emerge.
Unraveling non‐participation in genomic research: A complex interplay of barriers, facilitators, and sociocultural factors
Authors: McConkie‐Rosell Allyn , Spillmann Rebecca C. , Schoch Kelly , Sullivan Jennifer A. , Walley Nicole , McDonald Marie ,   Undiagnosed Diseases Network, Hooper Stephen R. , Shashi Vandana 
Published: April 2023

AbstractAlthough genomic research offering next‐generation sequencing (NGS) has increased the diagnoses of rare/ultra‐rare disorders, populations experiencing health disparities infrequently participate in these studies. The factors underlying non‐participation would most reliably be ascertained from individuals who have had the opportunity to participate, but decline. We thus enrolled parents of children and adult probands with undiagnosed disorders who had declined genomic research offering NGS with return of results with undiagnosed disorders (Decliners, n = 21) and compared their data to those who participated (Participants, n = 31). We assessed: (1) practical barriers and facilitators, (2) sociocultural factors—genomic knowledge and distrust, and (3) the value placed upon a diagnosis by those who declined participation. The primary findings were that residence in rural and medically underserved areas (MUA) and higher number of barriers were significantly associated with declining participation in the study. Exploratory analyses revealed multiple co‐occurring practical barriers, greater emotional exhaustion and research hesitancy in the parents in the Decliner group compared to the Participants, with both groups identifying a similar number of facilitators. The parents in the Decliner group also had lower genomic knowledge, but distrust of clinical research was not different between the groups. Importantly, despite their non‐participation, those in the Decliner group indicated an interest in obtaining a diagnosis and expressed confidence in being able to emotionally manage the ensuing results. Study findings support the concept that some families who decline participation in diagnostic genomic research may be experiencing pile‐up with exhaustion of family resources – making participation in the genomic research difficult. This study highlights the complexity of the factors that underlie non‐participation in clinically relevant NGS research. Thus, approaches to mitigating barriers to NGS research participation by populations experiencing health disparities need to be multi‐pronged and tailored so that they can benefit from state‐of ‐the art genomic technologies.