bluuebunny/crossref_metadata_2025 huggingface dataset:
Ester formation during fatty acid methyl esters oxidation
Authors: Savel'ev E. A. , Cherepanova A. D. , Sapunov V. N.
Published: November 2024

The oxidation processes of unsaturated fatty acid methyl esters (FAMEs) and vegetable oils with molecular oxygen, proceeding through a radical mechanism, lead to the formation of a wide range of compounds. The primary oxidation products, hydroperoxides, undergo further decomposition to form products with a lower molecular weight or participate in cross‐linking reactions leading to the accumulation of products with a higher molecular weight than the raw material. A number of researches note an increase concentration of oligomeric products and esters during the oxidation of FAME. The study of literary sources made it possible to establish that the accumulation of these substances correlates with each other. The mechanisms of ester formation described in the literature suggest the direct participation of either acids or hydroperoxides in these reactions. The work examines the main ways of accumulation of heavy products and “new” esters during the oxidation of FAMEs.
Preparation of Nitrogen‐Phosphorus‐Silicon Synergistic Intumescent Flame Retardant and Its Effect on the Flame Retardancy of Waterborne Polyurethane
Authors: Li Guorong , Duan Baorong , Leng Guorui , Xiu Xiaolu , Wang Shanshan , Li Song , Zhao Wenwen , Liu Junjie , Qu Jiale
Published: November 2024

Waterborne polyurethane is widely used across various industries, including construction, automotive, leather, and thermal insulation, due to its exceptional properties such as lightweight, thermal insulation, and corrosion resistance. However, its susceptibility to combustion significantly limits its utility, highlighting the critical need for integrating flame retardants into polyurethane formulations. This study focuses on the synthesis of a novel hyperbranched flame retardant, HBNPSi, achieved by manipulating the proportions of 10‐(2′,5′‐dihydroxyphenyl)‐9,10‐dihydro‐9‐oxa‐10‐phospha‐phenanthrene‐10‐oxide (DOPO‐BQ), 1,3,5‐trihydroxyethylcazinone (THC), and isocyanatopropyltrihydroxyethylsilane (IPTS) as the constituent materials. The structural characteristics of the flame retardant were analyzed using infrared spectroscopy, carbon residue analysis, swelling height measurements, and x‐ray spectroscopy (EDS). HBNPSi was then incorporated as a reactive monomer in the pre‐polymerization reaction of aqueous polyurethane to produce a hyperbranched flame‐retardant polyurethane. The flame‐retardant properties were assessed through various tests, including oxygen index, vertical and horizontal combustion, thermo‐red in‐line, and cone calorimetry. Notably, the introduction of DOPO as a flame retardant in a ratio of BQ:THC = 2:1 resulted in an oxygen index of 29% and achieved a V‐0 flame‐retardant rating. Additionally, the decomposition temperature increased from 250°C to 300°C, while the heat release rate (HRR) decreased by 47.8%, total heat release (THR) decreased by 28.2%, and total smoke production (TSP) was reduced by 46.2%.
Metal Additive–Free Iodine–Promoted Reorganization of Ynamide‐Ynes and Stereoselective 1,2‐Diiodination
Authors: Reddy Mutra Mohana , Chandana T. L. , Wang Yun‐Jou , Wang Jeh‐Jeng
Published: November 2024

We report a metal additive–free iodine‐promoted one‐step structural reorganization of ynamide‐ynes and simultaneous stereoselective 1,2‐diiodination of the migrated alkyne to form stereospecific tetrasubstituted alkenyl diiodo‐tethered indoles (E‐isomer). Molecular iodine is cost effective, user friendly, less toxic, commercially available, and easy to handle. The key features of the reaction include metal–and additive–free environment, selectivity, structural reorganization, mild reaction conditions, simple workup, and gram‐scale synthesis. This transformation generates multiple bonds [nitrogen (N)‐carbon (C)sp2, Csp2−Csp2, 2 Csp2‐iodine (I)] via N−Csp bond cleavage in ynamide‐ynes.
Effects of Silicon Concentration and Synthesis Duration on Lignin Structure: A Spectroscopic and Microscopic Study
Authors: Djikanović Daniela , Jovanović Jelena , Kalauzi Aleksandar , Maksimović Jelena Dragišić , Radotić Ksenija
Published: November 2024

Silicon (Si) is a highly abundant mineral in Earth's crust. It plays a vital role in plant growth, providing mechanical support, enhancing grain yield, facilitating mineral nutrition, and aiding stress response mechanisms. The intricate relationship between silicification and lignin chemistry significantly impacts cell wall structure. Yet, the precise influence of Si on lignin synthesis remains elusive. This study investigated the interaction between Si and lignin model compounds during in vitro synthesis. Employing spectroscopic and microscopic analyses, we delineated how Si concentrations modulate lignin polymerization dynamics, particularly affecting molecular conformation and aggregation behavior over time. Fluctuations in the polymer structure are directly related to both the synthesis time and the concentration of silica. Our results demonstrate that lower Si concentrations promote the aggregation of lignin oligomers into larger particles, while higher concentrations increase the possibility of oligomer repulsion, thus preventing particle growth. These findings elucidate the intricate interplay between Si and lignin, which is crucial for understanding plant cell wall structure and stress resilience. Moreover, the results provide insights for developing lignin‐silica materials with increasing applications in industry and medicine.
Exploration of the Out‐of‐Phase Phenomenon in Shake Flasks by CFD Calculations of Volumetric Power Input, kLa Value and Shear Rate at Elevated Viscosity
Authors: Dinter Carl , Gumprecht Andreas , Menze Matthias Alexander , Azizan Amizon , Hansen Sven , Büchs Jochen
Published: November 2024

Culture broth with secreted macromolecules and culture broth of filamentous fungi showing disperse growth exhibit elevated viscosity, usually with shear‐thinning flow behavior. High viscosity, however, poses a serious challenge in the production and research of these compounds and organisms. It commonly causes insufficient mixing and oxygen transfer in large‐ and small‐scale bioreactors. Computational Fluid dynamics (CFD) has been proven to be a valuable tool for the computation of important bioprocess parameters. The published literature for small‐scale shaken bioreactors, especially shake flasks, however, almost exclusively focuses on water‐like viscosity. In this paper, a previously published CFD model for 250 mL shake flasks was used to simulate experiments at high viscosities of up to 100 mPa·s. Compared to experimental data, the CFD model accurately predicted the liquid distribution and computed the volumetric power input with a deviation of less than 7% and the kLa value within a factor of two, compared to the kLa correlation from Henzler and Schedel. Furthermore, a novel approach to compute the shear rate was tested. Lastly, new insights into the out‐of‐phase phenomenon were gained. The presented data confirms the usefulness of the already established critical phase numbers of 0.91 and 1.26, while underlying the fundamentally smooth transition from in‐phase to out‐of‐phase operating conditions.
Socio Emotional Learning Within Prison Walls: The Effects of GRIP Program (Guiding Rage into Power) as Perceived by Participant and Non Participant Incarcerated Persons
Authors: Calhoun Sarah , Maggioni Mario A. , Paulle Bowen , Regalia Camillo , Rossignoli Domenico
Published: November 2024

Long‐term imprisonment often results in negative psychological and behavioural effects that hinder effective reintegration into society, exacerbating antisocial behaviour and increasing recidivism rates. In response to a Supreme Court mandate, California, the state with the second‐largest prison population in the United States, embarked on a significant prison downsizing initiative. Designed to help violent offenders develop emotional intelligence, mindfulness, and understanding of victim impact, Guiding Rage into Power (GRIP) is an example of a rehabilitation program expanding within California's state prison system in part because it has generated promising results. Building on previous investigations of the same program, this study evaluates the effectiveness of GRIP in altering incarcerated men's self‐perceptions and observed behaviours, with a focus on trust and self‐control. Employing a mixed‐methods approach, including a qualitative photo elicitation task and psychological scales, data were collected from GRIP and non‐GRIP participants in two California prisons. GRIP participants demonstrated a profound commitment to self‐awareness and transformation, as evidenced by their narratives and photo choices. Differential levels of trust between the two groups also predicted distinct outcomes in the photo elicitation task. While this study has limitations, it underscores GRIP's potential to challenge entrenched identities and foster positive internal changes, paving the way for future research to assess broader program impacts. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Proteomic analysis of serum from a MeCP2 patient reveals an arginine biosynthesis pathway affected by the p.Lys254* variant
Authors: Gong Xiaoqin , Wang Tuanmei , Chen Anji , Ouyang Geng , Lv Mengmei , Gao Jianxin , Yu Baomei , Wu Min , Qi Huaxue , Zhu Yunsu , Dai Jinjin , He Jun , Liu Jiyang , Peng Xiangwen
Published: November 2024

Key Clinical Message

This study reports a Chinese male patient with a novel MeCP2 p.Lys254*variant. Upon birth, the patient presented with typical symptoms, such as abnormal electroencephalogram, immature sleep rhythm, hypotonia, feeding difficulties, pulmonary fluid accumulation, horizontal fissures in the lungs, hypoventilation, and heart defects.

MeCP2 is a gene located on the X chromosome and the main pathogenic gene responsible for Rett syndrome, which mainly occurs in females. Herein, we identified a male patient with a novel MeCP2 p.Lys254* variant through whole‐exome sequencing, although both parents are wild type. Upon birth, the patient presented with typical symptoms, such as abnormal electroencephalogram, immature sleep rhythm, hypotonia, feeding difficulties, pulmonary fluid accumulation, horizontal fissures in the lungs, hypoventilation, and other symptoms. Period of breathing support, but also found that the boy had a heart defect and horizontal fissure in the lungs. Our discovery of a new spontaneous MeCP2 nonsense mutation enriches the understanding of Rett syndrome and provides a reference for its early diagnosis and treatment.
Maxillary Sinusitis Following Orthognathic Surgery: Should It Be Considered Odontogenic Sinusitis?
Authors: Imbrogno Giorgio , Lorenzi Andrea , Borloni Roberto , Scaini Riccardo , Testori Tiziano , Felisati Giovanni , Saibene Alberto Maria , Craig John R.
Published: November 2024

Maxillary sinusitis is a recognized complication following dental procedures, but its occurrence after orthognathic surgery, such as Le Fort osteotomies, remains less documented. This case report presents a 58‐year‐old female who developed unilateral maxillary sinusitis 23 years post‐orthognathic surgery. The patient was asymptomatic, aside from occasional cacosmia, and was incidentally found to have sinus opacification on a computed tomography (CT) scan performed for implant‐prosthetic rehabilitation. Nasal endoscopy revealed purulence and mucosal edema, prompting endoscopic sinus surgery (ESS). Intraoperatively, purulent material and fungal debris were removed from the maxillary sinus, confirming bacterial sinusitis with a concurrent fungal ball. S. salivarius and Klebsiella species were identified from the cultures. The patient's condition improved following the removal of both the sinus contents and the retained titanium plates and screws. This case underscores the potential for maxillary sinusitis to develop long after orthognathic surgery, particularly in the presence of retained dental hardware. It highlights the importance of thorough imaging and endoscopic evaluation in patients with a history of dental or facial surgeries presenting with sinonasal symptoms. Additionally, it raises questions about the role of retained hardware in the persistence or recurrence of infection and the possible association with fungal ball formation. The need for further research to establish guidelines for the management of sinusitis in such contexts, particularly regarding the removal of facial hardware, is emphasized.
Dental Implications of Very Long‐Chain Acyl‐CoA Dehydrogenase Deficiency: A Comprehensive Case Report and Literature Review
Authors: Alshammari Abdullah Faraj , Aledaili Ebtsam Abdullah , Alrimali Jawaher Saad , Alhamazani Bander Mushawwah , Alkurdi Khlood Abdulkader
Published: November 2024

This case report discusses the pathophysiology, clinical manifestations, and dental implications of very long‐chain acyl‐CoA dehydrogenase deficiency (VLCADD). If undiagnosed, VLCADD can be life‐threatening. Dental professionals must ensure patient safety through adequate knowledge, proper nutrition and glucose management, as well as genetic counseling in cases of consanguineous marriages.
Exploring Mechanistic Details and Catalyst Resilience in Electrocatalytic Water Oxidation With a Cu(II) Complex Bearing a Redox‐Active Ligand
Authors: Biswas Sachidulal , Chowdhury Srijan Narayan , Das Saikat , Bose Suranjana , Debgupta Joyashish , Paul Satadal , Biswas Achintesh N.
Published: November 2024

Herein, we report that a copper complex [Cu(dpaq)](ClO4) (1) (H‐dpaq = 2‐[bis(pyridin‐2‐ylmethyl)]amino‐N‐quinolin‐8‐yl‐acetamide) acts as a molecular water oxidation catalyst (WOC) under strong basic condition. Complex 1 oxidizes water to dioxygen in 0.1 M phosphate buffer solution at pH 12.0, exhibiting a turnover frequency of 3.1 × 102 s−1 at a low overpotential (η) of ∼550 mV versus NHE at 1 mA cm−2. A turnover number of 4.0 can be obtained during controlled potential electrolysis (CPE) using 0.25 mM complex 1 at a potential of 1.5 V at pH 12.0 for 3 h. Postelectrolysis analysis, rinse tests, and chelating assays collectively support the homogeneous nature of the electrocatalyst. Mechanistic investigations and quantum chemical calculations reveal a pathway wherein two successive ligand‐centered oxidations transform the catalyst into a Cu(II)(dpaq•)O•. intermediate. Absence of any metal centered oxidation renders the oxidized intermediate less electrophilic, resulting in the survival of the methylene groups present on the ligand backbone against oxidation. The formation of the O─O bond is proposed to proceed via two consecutive single electron transfers (SET) from incoming hydroxide ions to the formal CuIV–oxo species.
Effects of rhizobacteria producing deaminase enzymes for aminocyclopropane‐1‐carboxylate on drought tolerance and post‐stress recovery in creeping bentgrass under field conditions
Authors: Errickson William , Huang Bingru
Published: November 2024

Some endophytic rhizobacteria, including species producing deaminase enzymes for 1‐aminocyclopropane‐1‐carboxylic acid (ACC) suppressing ethylene production (ACCd), form symbiosis with plant roots to enhance plant growth and stress tolerance. The objectives of this study were to determine growth‐promoting effects and effective rates of inoculation with ACCd‐producing Paraburkholderia aspalathi (WSF23 and WSF14) on creeping bentgrass (Agrostis stolonifera L.) performance under deficit irrigation in field conditions and effectiveness on post‐stress recovery during re‐watering. Turf field plots established with ‘L‐93’ creeping bentgrass were inoculated with P. aspalathi strains (WSF23 and WSF14) through soil drenching either as a single strain or as a combination of both strains. After inoculation, plots were subjected to drought stress with deficit irrigation to replace 60% of the daily evapotranspiration rate, followed by re‐watering for post‐stress recovery. Three inoculant rates of 1.0, 1.5, and 2.0 × 107 colony‐forming units (CFUs) were evaluated to determine the most effective dosage to apply under field conditions. Inoculation of plants with the consortium of the two strains at 1.5 × 107 CFUs was most effective in enhancing turf quality, percent green cover, normalized difference vegetation index, and dark green color index during drought stress and recovery periods. These results suggest that creeping bentgrass tolerance to drought stress and improved post‐stress recovery could benefit from inoculation with P. aspalathi strains under field conditions and also ACC deaminase‐producing rhizobacteria could be incorporated into turf management programs to maintain creeping bentgrass during abiotic stress conditions.
Apoptosis‐Inducing Activity of a 2‐Hydroxyphenyl Benzamide‐Based Self‐Assembled Anion Channel
Authors: Mondal Abhishek , Barik Ganesh Kumar , Sarkar Susmita , Shivpuje Umesh , Mondal Jagannath , Santra Manas Kumar , Talukdar Pinaki
Published: November 2024

Despite the significant interest in designing artificial ion channels, there is limited availability of channel‐forming molecules to tackle complex issues, especially in biological systems. Moreover, a major challenge is the scarcity of chloride transporters that can selectively induce toxicity in cancer cells while minimizing harm to normal healthy cells. This work reports a series of 2‐hydroxyphenyl benzamide‐based small molecules 1 a–1 c, which self‐assemble to form barrel rosette‐type artificial ion channels that adequately transport chloride ions across membranes. The formation of these ion channels primarily relies on intermolecular hydrogen bonding and π‐π stacking interactions, as supported by the analysis of single‐crystal X‐ray diffraction and molecular dynamics (MD) simulations. Importantly, chloride ion transport by these compounds specifically triggers apoptosis in cancer cells while demonstrating relatively low toxicity toward non‐cancerous cell lines.
Quantum‐Classical Simulations Reveal the Photoisomerization Mechanism of a Prototypical First‐Generation Molecular Motor
Authors: Accomasso Davide , Jankowska Joanna
Published: November 2024

Light‐driven molecular rotary motors convert the energy of absorbed light into unidirectional rotational motion and are key components in the design of molecular machines. The archetypal class of light‐driven rotary motors is chiral overcrowded alkenes, where the rotational movement is achieved through consecutive cis‐trans photoisomerization reactions and thermal helix inversion steps. While the thermal steps have been rather well understood by now, our understanding of the photoisomerization reactions of overcrowded alkene‐based motors still misses key points that would explain the striking differences in operation efficiency of the known systems. Here, we employ quantum‐chemical calculations and nonadiabatic molecular dynamics simulations to investigate the excited‐state decay and photoisomerization mechanism in a prototypical alkene‐based first‐generation rotary motor. We show that the initially excited bright state undergoes an ultrafast relaxation to multiple excited‐state minima separated by low energy barriers and reveal a slow picosecond‐timescale decay to the ground state, which only occurs from a largely twisted dark excited‐state minimum, far from any conical‐intersection point. Additionally, we attribute the origin of the high yields of forward photoisomerization in our investigated motor to the favorable topography of the ground‐state potential energy surface, which is controlled by the conformation of the central cyclopentene rings.
Partially Sulfated Pillar[5]Arenes: Synthesis and Molecular Recognition Properties
Authors: Goswami Ayona , Çınaroğlu Süleyman Selim , Singh Noor , Zavalij Peter Y. , Mobley David L. , Isaacs Lyle
Published: November 2024

We report the synthesis and characterization of sulfated pillar[5]arene hosts (P5S2‐P5S10) that differ in the number of sulfate substituents. All five P5Sn hosts display high solubility in water (73–131 mM) and do not undergo significant self‐association according to 1H NMR dilution experiments. The x‐ray crystal structures of P5S6, P5S6 ⋅ Me6HDA, P5S8 ⋅ Me6HDA, and P5S10 ⋅ Me6HDA reveal one intracavity molecule of Me6HDA and several external molecules of Me6HDA which form a network of close methonium ⋅ ⋅ ⋅ sulfate interactions. The thermodynamic parameters of complexation between P5Sn and the panel of guests was measured by direct or competitive isothermal titration calorimetry. We find that the binding free energy toward a guest becomes more negative as the number of sulfate substituents increase. Conversely, the binding free energy of a specific sulfated pillar[5]arene toward a homologous series of guests becomes more negative as the number of NMe groups increases. The ability to tune the host ⋅ guest affinity by changing the number of sulfate substituents will be valuable in supramolecular polymers, separation materials, and latching applications.
Mechanistical Study on Substrate‐Controlled Highly Selective [2+2] and [2+3] Cycloaddition Reactions
Authors: Wang Junbo , Deng Chuan , Zhang Yong , Niu Kaifeng , Zhao Xinjing , Zhu Huaming , Zhang Yi , Huang Peipei , Lin Haiping , Lu Jianchen , Rosen Johanna , Björk Jonas , Cai Jinming , Li Qing
Published: November 2024

Polycyclic conjugated hydrocarbons have acquired increased interests recently because of their potential applications in electronic devices. On metal surfaces, the selective synthesis of four‐ and five‐membered carbon rings remains challenging due to the presence of diverse reaction pathways. Here, utilizing the same precursor molecule, we successfully achieved substrate‐controlled highly selective cycloaddition reactions towards four‐ and five‐membered carbon rings. A 97 % yield for four‐membered carbon rings on Au(111), while a 96 % yield towards five‐membered carbon rings is achieved on Ag(111). The detailed topological structures of the reaction products are carefully examined by bond‐resolving scanning tunneling microscopy (BR‐STM) imaging with a CO functionalized tip. The underlying mechanism of the novel surface‐directed reaction selectivity is elucidated by extensive density functional theory (DFT) calculations. Our study paves the way for high selective synthesis of polycyclic conjugated hydrocarbons with non‐benzenoid rings.
Improving Soil Resilience and Crop Productivity Through Recycling of Spent Mushroom Substrate: A Transition Towards Circular Economy in Hill Agriculture
Authors: Annepu Sudheer Kumar , Pushpanathan Raja , Karuppasamy Rajan , Palanisamy Sundarambal , Kurathalvar Kannan , Vanitha SM , Barh Anupam , Shirur Mahantesh , Khatri Poonam
Published: November 2024

Unlike make–use–dispose practice in the linear economy, the circular economy aims to achieve make–use–recycle–reuse to realize higher environmental gains with minimum costs. In the present study, cultivation of Agaricus bisporus was attempted, and 20.4 kg of fresh mushroom yield was harvested per 100 kg of compost. The leftover spent mushroom substrate (SMS) after harvesting the mushrooms was further re‐composted to convert it into spent mushroom compost (SMC). French beans were raised in a field trial with SMC prepared by different methods, and a maximum yield of 11.15 t ha−1 was recorded with the application of SMC enriched with rock phosphate at 2% w/w. SMC had exhibited a strong de‐acidifying effect in the soils of the high‐rainfall temperate region of the Western Ghats, India. The soil organic carbon increased significantly by 29% than the untreated control, and the soil micro‐aggregates increased significantly from 6.72% in the pre‐treated soil to 37.39% in SMC‐treated soil. Soil CO2 efflux at the field conditions was found to be 26.5% lower in SMC‐treated soil (0.47 µmol m−2 s−1) than the recommended practice of application of farmyard manure (0.64 µmol m−2 s−1) in the study area. High‐throughput sequencing to study the fungal biota revealed that SMC‐applied soils were dominated by the genus Mortierella. Adopting circular economy practices in hill agriculture can lead to more resilient, sustainable, and environmentally friendly agricultural systems, which are essential for the long‐term viability of agriculture in these regions.
10 practical priorities to prevent and manage serious allergic reactions: GA2LEN ANACare and EFA Anaphylaxis Manifesto
Authors: Muraro Antonella , de Silva Debra , Podesta Marcia , Anagnostou Aikaterini , Cardona Victoria , Halken Susanne , Smith Pete , Tanno Luciana Kase , Turner Paul , Worm Margitta , Alvaro‐Lozano Montserrat , Arasi Stefania , Asarnoj Anna , Barni Simona , Beyer Kirsten , Bilaver Lucy A. , Bird Andrew , Bonaguro Roberta , Brough Helen A. , Chinthrajah R. Sharon , Cook Emma E. , Demoulin Céline , Deschildre Antoine , Dribin Timothy E. , Ebisawa Motohiro , Fernandez‐Rivas Montserrat , Fiocchi Alessandro , Fleischer David M. , Garrow Eleanor , Gerdts Jennifer , Giovannini Mattia , Järvinen Kirsi M. , Kelly Mary , Knol Edward F. , Lack Gideon , Lazzarotto Francesca , Le Thuy‐My , Leonard Stephanie , Lieberman Jay , Makris Michael , Mandelbaum Lianne , Marchisotto Mary Jane , Marino Gustavo Andres , Mori Francesca , Nilsson Caroline , Nowak‐Wegrzyn Anna , Odemyr Mikaela , Oude Elberink H. N. G. , Palosuo Kati , Patel Nandinee , Pier Jennifer , Poblete Sung , Rachid Rima , Rodríguez del Río Pablo , Said Maria , Sampson Hugh A. , Sánchez Sanz Angel , Schnadt Sabine , Schultz Fallon , Toniolo Alice , Upton Julia E. M. , Venter Carina , Vickery Brian P. , Vlieg‐Boerstra Berber , Wang Julie , Roberts Graham , Zuberbier Torsten ,   GALEN ANACare Centres and EFA
Published: November 2024

This Anaphylaxis Manifesto calls on communities to prioritise 10 practical actions to improve the lives of people at risk of serious allergic reactions. The Global Allergy and Asthma European Network and the European Federation of Allergy and Airways Diseases Patients' Associations (EFA) compiled patient‐centric priorities. We used qualitative consensus methods, research evidence and feedback from over 200 patient groups, stakeholder organisations and healthcare professionals. We encourage healthcare, education and food organisations to collaborate with people at risk of serious allergic reactions to tackle safety, anxiety and financial burdens for individuals and societies. Key priorities for prevention include awareness‐raising campaigns for the public and professionals, school and workplace initiatives and mandatory precautionary allergen labels on food. Priorities for improving immediate and long‐term management include educating healthcare professionals, patients and schools about when and how to use adrenaline, funding two approved adrenaline devices for everyone at risk, and facilitating access to allergy specialists. Integrated care pathways should include clinical and non‐clinical management options such as individualised risk assessment and quality of life assessment, self‐management plans, dietetic and psychosocial support and peer support. Organisations around the world are committing to work together towards these priorities.
Influence of Halogen Substituents on the Photophysical Properties of 7‐Hydroxycoumarin: Insights from Experimental and Theoretical Studies
Authors: Hawkins Bryson A. , Adair Liam D. , Ryder William G. , Du Jonathan J. , Najib Elias , New Elizabeth J. , Gale Philip A. , Platts James A. , Groundwater Paul W. , Hibbs David E.
Published: November 2024

The benzopyrone molecule coumarin is a popular fluorescent scaffold, but how chemical modifications affect its properties is not well understood. We investigated this using halogenated 7‐hydroxycoumarin, unsubstituted 4‐methylumbiliferone, and ortho‐chloro and bromo substitutions on the phenolic ring. Charge density data from X‐Ray diffraction and computational methods revealed that halogenation at the ortho position significantly reduced quantum yield (QY). Specifically, 7‐hydroxycoumarin (1) had a QY of 70 %, while ortho‐chloro (2) and ortho‐bromo (3) had QYs of 61 % and 30 %, respectively. Experimental data showed that these molecules excited similarly, but the electrostatic potential and dipole moments indicated that 2 and 3 dissipated excitation energy more easily due to charge separation. The heavy‐atom effect of Cl and Br did not fully explain the QY reductions, suggesting other radiative decay processes were involved. By incorporating spin‐orbit coupling (SOC) effects, we estimated intersystem crossing (ISC) and phosphorescence rates, providing theoretical QYs of 78 % for 1, 59 % for 2, and 15 % for 3. The large deviation for 3 was attributed to its higher SOC potential derived in computational calculations. Our overall findings indicate that 3’s reduced QY results from a mix of SOC‐induced ISC and charge dissipation due to the electronegativity of Br atom, while 2’s reduction is primarily due to charge separation caused by Cl alone. Further studies are needed to validate this approach with other scaffolds.
Efficacy of the Eat Breathe Thrive Recovery Protocol Delivered Virtually to Adults Recovering From Eating Disorders: A Randomized Controlled Trial
Authors: Cook‐Cottone Catherine , Roff Chelsea , Perey Iris , Lagutaine Marianne , Guyker Wendy
Published: November 2024

Objective

Current treatments for eating disorders have limited effectiveness, leaving over half of patients unremitted. The evaluation of emerging interventions to support recovery is therefore critical. This study evaluated the efficacy and acceptability of an innovative, virtual intervention for eating disorders (Eat Breathe Thrive; EBT‐R).

Method

Participants recovering from eating disorders from 27 different countries (N = 277) were randomly allocated to EBT‐R or waitlist conditions. Assessments were completed at baseline, postintervention, and three‐month follow‐up. Primary outcomes were eating disorders and co‐occurring psychopathology; secondary outcomes included measures of positive embodiment.

Results

Compared with controls, participants in EBT‐R demonstrated significant improvements in eating disorders and associated psychopathology (i.e., depression, anxiety) than controls. Participants also reported increased appreciation for the body, interoception, interoceptive attunement, intuitive eating, emotion regulation, mindful self‐care, and integrity.

Discussion

This study evaluated the efficacy of a brief, virtual, embodiment‐focused intervention for eating disorders. The findings suggest that EBT‐R may be an effective intervention to support recovery from eating disorders and development of positive embodiment.
Live Fast, Die Young: Life History Traits of an Apex Predator Exacerbate the Ecological Impact of a Toxic Invader
Authors: Ward‐Fear Georgia , Brown Gregory P. , Pettit Lachlan , Rollins Lee‐Ann , Shine Richard
Published: November 2024

We studied a population of large varanid lizards (yellow‐spotted monitors Varanus panoptes) on a floodplain in tropical Australia. Growth records from radio‐tracked lizards show that despite their large adult body sizes (to > 7 kg in males), these lizards attained sexual maturity at less than 1 year of age and rarely lived for more than 2 years (females) or 4 years (males), even before mortality increased due to the arrival of toxic cane toads (Rhinella marina). This is a “faster” life history than has been reported for other species of large monitors. Growth was especially rapid in males during the wet season. The low survivorship prior to toad invasion was due to predation by pythons; communal nesting by female varanids may render them especially vulnerable. The life history of yellow‐spotted monitors requires high feeding rates, favouring the evolution of “risky” tactics such as consuming novel prey items (such as cane toads); and the combination of high abundance (> 20 adult lizards per square kilometre) and high feeding rates (> 9.9 kg of prey per lizard per annum) means that these giant lizards play a critical role in energy and nutrient flow within the floodplain ecosystem. As a result, foodwebs with the yellow‐spotted monitor as an apex predator are more vulnerable to disruption by cane toads than is the case in other parts of the toad's invasive range, where the varanid species affected by toads have “slower” life histories.
Recent Advancement on Ring Expansion of Bicyclic Diaziridines to Access N‐Heterocyclic Compounds
Authors: Karjee Pallab , Shah Tariq A. , Mandal Santu , Debnath Bijoy , Punniyamurthy Tharmalingam
Published: November 2024

Bicyclic diaziridines are important heterocyclic scaffolds, which can be cleaved into 1,3‐zwiterionic species to serve as a versatile precursor in fabricating biologically important N‐hetero‐ and spiro‐cyclic structural frameworks. Owing to their staple architecture, inherent ring strain and ease of synthesis, considerable advancements have been made by employing bicyclic diaziridines towards the construction of heterocyclic systems of biological importance. A significant surge with appreciable efforts in the adoption of such strategies has led to their implementation by the synthetic chemists. This article focuses on the developments in ring expansion of bicyclic diaziridines employed in N‐heterocycle synthesis.
S‐Nucleophilic Imidazoline Ring Expansion: a Novel Approach to the Formation of Medium‐Sized Thiolactames
Authors: Rastorgueva Maria S. , Nikolaev Dmitrii M. , Ryazantsev Mikhail N. , Sapegin Alexander
Published: November 2024

A novel method has been successfully developed for the synthesis of medium‐sized heterocycles containing thioamide groups. This approach facilitates the expansion of the imidazoline moiety within the condensed ring system through the action of S‐nucleophiles, enabling access to a broader and more diverse chemical space for natural product analogs and bioactive compounds. A series of [1,4,7]thia‐(oxa−)diazecin‐9‐thiones were efficiently synthesized from diarene‐fused [1.4]heteroazepines using this transformation, achieving yields ranging from 28–58 %.
Reconfigurable Intelligent Surface‐Aided MIMO Secure Communication System With Finite‐Alphabet Inputs
Authors: Wu Yingjie , Wang Shilian , Luo Junshan , Chen Weiyu
Published: November 2024

Existing research in the field of reconfigurable intelligent surface (RIS)‐aided physical layer security assumed Gaussian signal inputs, which is inapplicable to practical communication systems, where finite‐alphabet inputs are used. This paper considers an RIS‐aided secure multiple‐input multiple‐output wireless communication system with finite‐alphabet inputs, where artificial noise (AN) is invoked at the transmitter to enhance the secure performance. In order to maximize the secrecy rate (SR), the data precoder, the AN precoder, and RIS's reflection coefficients are jointly optimized subject to the constraints of the maximum transmit power and the finite resolution of the phase shifts of RIS. Particularly, due to the finite‐alphabet input, the exact expression of the SR involves multiple integrals and lacks a closed‐form expression. To tackle this, a closed‐form lower bound of the SR is derived as the objective function, which is theoretically proved to be equal to the SR in the high signal‐to‐noise ratio region. Numerical results show that the RIS can significantly improve the secure performance, and the maximum possible SR (due to the finite‐alphabet inputs) can be achieved by increasing the number of the RIS's elements or by increasing the transmit power, which shows the performance advantage of the proposed optimization algorithm.
How Does Nature Create the Painting “Gradient Coloration of ‘Manicure Finger’ Grape”? Integrated Omics Unveil the Pigments Basis and Metabolism Networks of Its Formation
Authors: Bao Shihan , Li Jianing , Wang Jiaqi , Lan Tian , Wei Mengyuan , Sun Xiangyu , Fang Yulin , Ma Tingting
Published: November 2024

‘Manicure Finger’ grape exhibits gradient coloration during veraison, where the lower part of the skin changes color faster and intenser than the upper, giving the same berry a gradient color from green on the top to red on the bottom. This unique characteristic distinguishes it from other table grape varieties and makes it highly commercially valuable. However, because the formation mechanisms of gradient coloration are unclear, ‘Manicure Finger’ lags behind other grapes in the development of breeding, cultivation, and storage technologies, occupying only a small share of the table grape market. Here, based on integrated omics including anthocyanin, flavonoid metabolome, and transcriptome, the substances basis and metabolic mechanisms regulating gradient coloration were thoroughly resolved. In ‘Manicure Finger’, eight anthocyanins including malvidin‐3‐O‐glucoside, peonidin‐3‐O‐glucoside, and cyanidin‐3‐O‐glucoside were identified as color‐presenting substances, while flavones and flavonols, especially kaempferol‐3‐O‐rutinoside and quercetin‐3‐O‐glucoside, functioned as co‐pigments. Spatial differences in their accumulation were substances basis for gradient coloration. In the lower skin, these substances accumulated faster due to the higher expression levels of structural genes VvF3´5´H1, VvF3´5´H2, VvANS, VvGT1, and VvFAOMT, which were further modulated by transcription factors VvMYBA1, VvMYBA2, VvMYBA3, and VvMYBA6. Novel transcription factors VvbHLH148, VvMYBA22, and VvMYBA3 were also most probably involved in this regulatory process. Histone acylation regulated by VvHAC1 and lysine methylation regulated by VvHMT1 might underlie the epigenetic basis of gradient coloration. Overall, the metabolic networks underlying gradient coloration were comprehensively constructed at levels of color‐presenting substances, structural genes and transcription factors, offering valuable insights into the precise regulation of ‘Manicure Finger’ color formation.
The nutritional knowledge and the perception of weight‐loss strategies for obese patients among emergency medicine doctors in Hong Kong
Authors: Wong Kwun Bun , Yeung Kwong Hang , Li Shi Ying Christine , Hung Kevin Kei Ching
Published: November 2024

Introduction

Obesity is commonly seen in patients attending the emergency department (ED). Opportunities to provide nutritional advice to patients with obesity are often overlooked in ED settings. Numerous barriers and perceptions exist among healthcare professionals. This study aimed to explore the ED physicians' attitudes, practices, nutritional knowledge and barriers towards nutrition advice in weight management for obese patients in the ED.

Methods

This was a cross‐sectional survey conducted from February to April 2024. The self‐designed questionnaire consisted of questions regarding respondents' characteristics, attitudes, practices and barriers towards providing nutrition advice for obese patients in the ED and assessing the knowledge of nutrition among ED doctors. Non‐parametric tests and Pearson correlation were performed for statistical analysis. The responses between doctors with normal body mass index (BMI) and extreme BMI groups (“BMI < 18.5” and “BMI > 25.0”) were compared.

Results

This study included 120 responses with a response rate of 16.9%. The mean nutritional knowledge score for doctors with normal BMI was 54.4 ± 14.5, and it was significantly higher than that of doctors who self‐reported as underweight (46.3 ± 5.6 and p = 0.049) or overweight (48.9 ± 16.1 and p = 0.029). The top barrier to nutrition support for obese patients in ED settings was “too busy to give nutrition advice” (77.5%).

Conclusions

Our study highlighted the common barriers to offering nutritional advice and insufficient nutrition training among ED physicians. Integrating comprehensive nutrition education into our undergraduate medical training and providing regular evidence‐based nutritional courses may improve patients' and physicians' health.
Maternal self‐efficacy during infancy: Investigating the roles of depression and social support among mothers in rural Pakistan
Authors: Frost Allison , Hagaman Ashley , Haight Sarah , Ikram Naira , Turner Liz , Bhalotra Sonia , Sikander Siham , Maselko Joanna
Published: November 2024

Maternal self‐efficacy during infancy is shaped by many factors, including maternal mental health and social support. This study examines how depression, emotional support, and childcare support relate to maternal self‐efficacy among mothers of infants in rural Pakistan. Participants included 885 mothers assessed at 3 and 6 months postpartum. At 3 months postpartum, mothers completed interview measures of depression, emotional social support, support with day‐to‐day childcare tasks (daily childcare support), and childcare support when they were unable to care for their child (childcare support when needed). At 6 months postpartum, participants reported on maternal self‐efficacy. Generalized estimating equations were used to test the associations between depression and social support at 3 months and maternal self‐efficacy at 6 months, as well as the interaction between depression and social support. Depression at 3 months was not associated with maternal self‐efficacy at 6 months when controlling for depression at 6 months. Emotional support was associated with increased self‐efficacy, but daily childcare support was not. We found weak evidence that childcare support when needed was associated with increased self‐efficacy only among mothers with depression. Results suggest that emotional support and childcare support when needed may be helpful for promoting mothers’ self‐efficacy.
Breaks in the Phillips Curve: Evidence From Panel Data
Authors: Smith Simon C. , Timmermann Allan , Wright Jonathan H.
Published: November 2024

We revisit the Phillips curve, applying new Bayesian panel methods with structural breaks to US and EU disaggregate data. Our approach lets us estimate both the number and timing of breaks and to determine the existence of clusters of industries, cities, or countries whose Phillips curves display similar patterns. We find evidence of a flattening for US sectoral data and among EU countries, particularly poorer ones. Evidence of flattening is weaker for MSA‐level data and the wage Phillips curve. We find evidence of a kink in the Phillips curve, which remains relatively steep when the economy is running hot.
Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters
Authors: Wang Kai , Xu Shuai , Zhang Yan
Published: November 2024

Assembling antiferromagnetic (AFM) clusters is perhaps an effective way to construct AFM materials to meet the increasing demand for micro/nano spintronic devices, which promotes the exploration of AFM clusters. Herein, we unveil the structural evolution, electronic, and AFM properties of Cr2Pbn (n = 3–20) clusters based on density functional theory (DFT) calculations. It is found that the Cr impurities prefer the central axis positions of the skeleton in these Cr2Pbn (n = 3–20) clusters. For sizes n ≤ 6, their structures are exohedral structures with the two Cr atoms exposed outside, endohedral Cr@Pbn configuration with one Cr atom interior appears at size 7, and the resulting endohedral structure is then gradually covered by the additional Pb atoms to form endohedral Cr2@Pbn structures for n = 15–20. All Cr2Pbn clusters are antiferromagnets, except for the ferrimagnetic Cr2Pb11 with a net magnetic moment of 2 μB. The discovered stable Cr2Pb17 cluster can assemble into dimers and trimers while maintaining its geometric structure and AFM properties, indicating the potential of becoming structural units for cluster‐assembled AFM materials.
Investigation of chromosomal anomalies and copy number variations in children diagnosed with autism spectrum disorder by array CGH method
Authors: Kılıçaslan Fethiye , Öz Özlem , Mutlu Mehmet Burak
Published: November 2024

This study aimed to identify the chromosomal anomalies and copy number variations (CNVs) in autism spectrum disorder (ASD) and to provide genotype/phenotype correlations. Fifty‐four patients diagnosed with ASD between March 2021 and June 2022 were included in the study. Patients were evaluated by cytogenetic analysis and array comparative genomic hybridisation analysis (aCGH). The structural and numerical chromosomal anomaly was detected in 3.7%, and the CNVs were identified in 18.52% of patients. Of the CNVs detected, 27.3% were identified as pathogenic, 18.2% as likely pathogenic and 54.5% as VUS. The copy number gain rate of the detected CNVs was higher than the copy number losses rate, 70% and 30% respectively. As an important finding in the study, a new pathogenic CNV with a 6.3‐mb copy number gain in the 3p22.3p22.2 region, whose gene region had not been previously defined in OMIM, was detected. Identifying a genetic aetiology may provide clinicians with more information about disease prognosis and risk of recurrence.
Cefixime‐Infused Green ZnO Nanoplatelets With Enhanced Biological Potential
Authors: Munsaf Amna , Ahmed Muhammad Naeem , Haq Ihsan ul , Akram Bilal , Ibrahim Mahmoud A. A.
Published: November 2024

The escalating resistance to traditional antibiotics causes a significant hazard to public health, demanding innovative antimicrobial strategies. This study introduces cefixime‐infused green‐synthesized zinc oxide nanoplatelets (ZnO NPts) highlighting their enhanced biological potential. The successful formation of ZnO NPts and their subsequent infusion with cefixime were confirmed using various characterization techniques: UV–visible spectroscopy, Fourier transform infrared spectroscopy, x‐ray diffraction, scanning electron microscopy, transmission electron microscopy, energy dispersive spectroscopy, and dynamic light scattering. Comparing cefixime‐functionalized ZnO NPts with pure ZnO and cefixime alone, biological assessments revealed that the former exhibited stronger antifungal activity against the tested strains. Moreover, these NPts demonstrated the highest cytotoxicity in tests with Artemia salina larvae and pronounced antioxidant activity in TAC, TRP, and DPPH assays. These findings emphasize the significant potential of cefixime‐infused ZnO NPts for various biomedical applications, offering enhanced antifungal, cytotoxic, and antioxidant properties.
Revitalizing Muscle Regeneration: Cocoa Polyphenols Shield Mitochondrial Integrity and Boost Myogenesis Under Oxidative Stress
Authors: Garcia‐Merino Jose Angel , Carrabs Vittoria , Ferrini Fabio , Salucci Sara , Battistelli Michela , Burattini Sabrina , Luchetti Francesca , Nasoni Maria Gemma , Annibalini Giosuè , Micucci Matteo , Gianfanti Federico , Sestili Piero , Larrosa Mar , Barbieri Elena
Published: November 2024

In this study, we describe the effect of cocoa polyphenol extract (CPE, from flavanols‐rich cocoa) on myogenic differentiation in murine myoblasts (C2C12 cells) exposed to H2O2. The myogenic program was monitored using morphological, ultrastructural, and molecular approaches. Treatment with 100 μM of H2O2 for 1 h decreased cell viability. C2C12 (D1) exposed to H2O2 shows more apoptotic and necrotic cells, and mitochondria appear emptied, with cristae heavily damaged. To evaluate the effect of CPE on myoblast viability and myotube formation, 10 μg/mL of CPE were added 24 h prior to H2O2 treatment and cells were supplemented with fresh CPE every 24 h during differentiation. Supplementation with CPE protected C2C12 myoblasts from H2O2‐induced oxidative damage both at early (D1) and late (D6) phases of differentiation, preventing cell death and mitochondrial damage. The number of mitochondria (per area of cell surface) increased 2‐fold in both control and in CPE‐supplemented and mitochondria in myotubes D6 showed a greater extension of mitochondrial cristae than mitochondria in D1. At D1 and D6 the monolayers showed surface and inner cell features relatively comparable to the untreated control suggesting that CPE supplementation significantly mitigated the effect of H2O2. Preliminary data obtained by the myogenic index (Giemsa staining) suggested that CPE‐supplemented cells were partially protected from H2O2‐induced myogenesis inhibition. The CPE supplementation seems to preserve the mitochondrial integrity and the myogenic differentiation ability of oxidatively injured C2C12 ensuing further nutraceutical perspectives.