bluuebunny/crossref_metadata_2025 huggingface dataset:
Controlling Chemoselectivity in Ruthenium(II)‐Induced Cyclization of Aniline‐Functionalized Alkynes
Authors: Io Kai‐Wa , Shek Hau‐Lam , Li Tsun‐Yin , Li Ka‐Kit , Chan Daniel Shiu‐Hin , Yiu Shek‐Man , Wong Chun‐Yuen
Published: October 2024

The cyclization of heteroatom‐functionalized alkynes induced by d6‐transition‐metal centers has traditionally been associated with the vinylidene pathway. However, recent evidence suggests that d6‐transition‐metal centers can also activate alkynes through non‐vinylidene pathways. In this study, we conducted a comprehensive experimental and theoretical investigation into the reactions between the Ru(II) complex [Ru([9]aneS3)(bpy)(OH2)]2+ and 2‐alkynylanilines. Our study revealed that the selectivity between the vinylidene and non‐vinylidene pathways can be tuned by reaction temperature, substrate, and solvent polarity. This strategic control allows for the preferential formation of either C2‐ or C3‐metalated indole zwitterion complexes. Additionally, we identified a rare decyclization mechanism that enables the conversion of C2‐metalated indoles to C3‐metalated indoles, underscoring the significance of product stability in these pathways. Overall, this work demonstrates practical approaches to control the preference between vinylidene and non‐vinylidene pathways, which is crucial for the design of new catalysts and metalated heterocyclic complexes.
A novel controllability method on complex temporal networks based on temporal motifs
Authors: Jin Yan , Arebi Peyman
Published: October 2024

Complex temporal networks have become instrumental in modeling dynamic systems across various disciplines, presenting unique challenges and opportunities in understanding and influencing their behavior. Controllability, a fundamental aspect of network dynamics, plays a pivotal role in manipulating these systems towards desired states. Temporal motifs are important patterns in temporal complex networks that have many applications in solving problems related to this type of networks. In this paper, a novel method for controlling temporal complex networks using temporal motifs is proposed. First, the most important effective temporal motifs in the controllability processes of complex networks have been identified and it has been shown that the network can be fully controlled using these temporal motifs. Then, an algorithm for extracting temporal motifs is proposed. This algorithm has been proposed to identify effective temporal motifs in network controllability to optimally identify control nodes. To increase the efficiency of extracting temporal motifs, a method for predicting the temporal motif‐based link has been proposed, which predicts temporal motifs. The results of the simulation of the proposed method based on temporal motifs and its implementation on real‐world temporal complex networks demonstrates that its performance was better than the conventional controllability methods.
L10‐PtCo and L12‐Pt3Co Intermetallics for Oxygen Reduction Reaction: The Influence of Composition and Structure on Properties
Authors: Lu Mingwang , Hu Yuekun , Zhang Guanhua , Zhao Xiaowei , Yang Xiaojing , Yu Xiaofei , Zhang Xinghua , Lu Zunming , Liu Yan , Li Lanlan
Published: October 2024

Pt‐based intermetallics are regarded as highly efficient electrocatalysts for oxygen reduction reaction (ORR). However, Pt‐based intermetallics with different Pt: M atomic ratios have different atomic arrangements and crystal structures, which will change the electronic structure and coordination environment of Pt, thus affecting the electrocatalytic activity. In this work, we prepared L12‐Pt3Co and L10‐PtCo intermetallic catalysts by modulating the molar ratio of Pt and Co precursors using a thermal annealing method. The mass activity (MA) of L10‐PtCo is 0.52 A mg−1Pt at 0.9 V, which is 1.44 times larger than that of L12‐Pt3Co (0.36 A mg−1Pt). In addition, the MA of L10‐PtCo decreases by 17.31 % after 10,000 CV cycles, which is smaller than that of L12‐Pt3Co (25.00 % loss in MA), showing excellent structural stability. Theoretical calculations reveal that compared to L12‐Pt3Co, L10‐PtCo has more electrons transferred to the Pt sites, which further optimizes the electronic structure of Pt and reduces the d‐band center, leading to the increase of the electrocatalytic performance. This work provides new insights into the study of Pt‐based intermetallics with different Pt: M ratios, which is helpful for the screening and preparation of high‐performance Pt‐based intermetallics.
Conjugation Paths in Oxatriphyrin(2.1.1) – C2 Bridge Modifications
Authors: Dalberto Kevin , Dzieszkowski Krzysztof , Orzeł Łukasz , Chmielewski Piotr J. , Pawlicki Miłosz
Published: October 2024

An efficiency of delocalization in strongly conjugated systems remains an important factor crucial for modulation of the optical properties directly correlated with its range. An ortho‐substituted phenylene derivative bearing electron donating/accepting functionality was built‐in a fully unsaturated macrocyclic system with a global delocalization of a diatropic and/or a paratropic current. A precisely located structural modification influence observed behaviour in spectroscopic parameters that are only slightly recognizable in 4n+2 systems but showing a significant influence on the reduced derivatives with a contribution of 4n π‐electrons delocalization path.
Pharmacokinetic, Pharmacodynamic and Pharmacogenetic Studies Related to Vincristine‐Induced Peripheral Neuropathy in Chinese Pediatric ALL Patients
Authors: Yuan Yawen , Hu Wenting , Chen Changcheng , Yao Ruen , Zhang Shunguo , Zhu Xiao , Xu Bulong , Huang Zhonghui , Zhang Shengyuan , Wang Xuexian , Zheng Mei , Huang Xiaohui , Standing Joseph F.
Published: October 2024

Vincristine (VCR) can cause vincristine‐induced peripheral neuropathy (VIPN) during the treatment of acute lymphoblastic leukemia (ALL) and the mechanisms are complicated. The aim of this study was to investigate the influencing factors on the population pharmacokinetics (PopPK) and pharmacodynamics (PD) related to VIPN, including clearance routes, drug–drug interactions (DDI), and genetic characteristics. Pediatric patients being treated for ALL were recruited to PK study where VCR and its metabolite (M1) were measured using a novel assay. The incidence of VIPN was also recorded. DNA sequencing of relevant PK and PD genes was performed. PopPK and PK/PD models were developed, pharmacogenetic and DDI analyses were conducted. In total, 79 children were recruited. The results showed that allometric scaling, ABCB1‐rs1128503 genotype, and posaconazole (POS) significantly improved the PopPK model fit. VIPN was significantly correlated with the exposure of VCR. Co‐administration with POS shifted the effect curve for VIPN to the left, indicating increased VIPN risk at the same exposure levels. No significant effects on VIPN were observed for CYP3A5 (rs776746), CYP3A4 (rs2242480), CEP72 (rs924607), or various ABCB1 variants (rs1128503, rs2032582, rs1045642, rs4728709, rs4148737, and rs10276036), nor with the co‐administration of fluconazole or dasatinib. In summary, co‐administration of POS increased VCR exposure by 0.4‐fold and raised the risk of VIPN, with an occurrence probability generally exceeding 0.7. Therapeutic drug monitoring of VCR in clinical practice may be necessary to enable appropriate dose adjustments and individualized treatment.
High‐performance vanadium oxide‐based aqueous zinc batteries: Organic molecule modification, challenges, and future prospects
Authors: Wang Yueyang , Li Qi , Xiong Jiawei , Yu Linfeng , Li Qi , Lv Yanan , Abdalla Kovan Khasraw , Wang Runze , Li Xinyu , Zhao Yi , Sun Xiaoming
Published: October 2024

Aqueous Zn‐vanadium batteries have been attracting significant interest due to the high theoretical capacity, diverse crystalline structures, and cost‐effectiveness of vanadium oxide cathodes. Despite these advantages, challenges such as low redox potential, sluggish reaction kinetics, and vanadium dissolution lead to inferior energy density and unsatisfactory lifespan of vanadium oxide cathodes. Addressing these issues, given the abundant redox groups and flexible structures in organic compounds, this study comprehensively reviews the latest developments of organic‐modified vanadium‐based oxide strategies, especially organic interfacial modification, and pre‐intercalation. The review presents detailed analyses of the energy storage mechanism and multiple electron transfer reactions that contribute to enhanced battery performance, including boosted redox kinetics, higher energy density, and broadened lifespan. Furthermore, the review emphasizes the necessity of in situ characterization and theoretical calculation techniques for the further investigation of appropriate organic “guest” materials and matched redox couples in the organic‐vanadium oxide hybrids with muti‐energy storage mechanisms. The review also highlights strategies for Zn anode protection and electrolyte solvation regulation, which are critical for developing advanced Zn‐vanadium battery systems suitable for large‐scale energy storage applications.
Unpacking the care‐related quality of life effect of England's publicly funded adult social care. A panel data analysis
Authors: Salas‐Ortiz Andrea , Longo Francesco , Claxton Karl , Lomas James
Published: October 2024

Adult Social Care (ASC) is the publicly‐funded long‐term care program in England that provides support with activities of daily living to people experiencing mental and/or physical challenges. Existing evidence suggests that ASC expenditure improves service users' care‐related quality of life (CRQoL). However, less is known about the channels through which this effect exists and the effect on outcomes other than CRQoL. We fill this gap by analyzing survey data on ASC service users who received long‐term support from 2014/15 to 2019/20 using panel data instrumental variable methods. We find that the beneficial impact of ASC expenditure on the CRQoL of both new and existing users is mostly driven by users aged 18–64 without any learning disability and users with no learning disability aged 65 or older receiving community‐based ASC. Moreover, control over daily life, occupation, and social participation are the CRQoL domains that are improved the most. We also find that ASC expenditure has a beneficial effect on several other outcomes beyond CRQoL for both new and existing users including user satisfaction and experience, the ability to carry out activities of daily living independently, whether their home is designed around needs, accessibility to local places, general health, and mental health through reduced anxiety and depression. Greater ASC expenditure, however, does not address the need for other forms of support such as unpaid informal and privately‐funded care.
Measuring adolescent girls' agency
Authors: Ogunbiyi Bolatito O. , Bingenheimer Jeffrey B. , Baird Sarah , Vyas Amita
Published: October 2024

Introduction

The last decade has experienced a surge of interventions focused on improving adolescent girls' agency. Yet measuring adolescent girls' agency continues to be a challenge, limiting the ability to track impact. This study addresses this evidence gap by constructing and validating a multidimensional measure of agency among adolescent girls in Ethiopia.

Methods

This study utilized cross‐sectional data from 3033 in school adolescent girls aged 10–12 years and 15–17 years and their adult female caregivers collected as part of the Gender and Adolescent: Global Evidence study in 2017–2018 in Ethiopia. This study constructed a measure of agency among the sample and evaluated both known group and convergent validity of the scale. Twenty‐two indicators across three domains (decision‐making, voice, and mobility) were used to characterize adolescent girls' agency. The data was randomly divided into two halves for exploratory and confirmatory factor analyses separately.

Results

While six factors of agency emerged from the initial exploratory analysis, two factors (decision‐making and mobility factors) defined adolescent girls' agency from the confirmatory factor analysis. Known‐groups validity of the agency scale was confirmed—the scores on the two domains (decision‐making and mobility) and the overall agency scale was higher for older girls compared to younger girls and for girls in urban households compared to those in rural households. Convergent validity of the scale was not confirmed.

Conclusions

This study advances adolescent girls' agency measurement by providing a validated multidimensional measure that can be used to support future policy and research.
Emotion regulation motives in adolescence shape regulatory strategy use
Authors: Shao Shiyu , Nie Qian , Teng Zhaojun , Blain Scott D. , Wang Xiaoqin
Published: October 2024

Introduction

Emotion regulation (ER) motives (i.e., the reasons individuals regulate their emotions) are key factors influencing the development of adolescents’ ER abilities. However, age‐ and gender‐related trends in adolescents’ ER motives, as well as their impact on the use of ER strategies, remain unclear.

Methods

We recruited 5629 participants from two schools in Southwest China (M = 15.18, SD = 1.73; 45.11% male) to complete the Emotion Regulation Goals Scale and the Emotion Regulation Questionnaire. Linear and polynomial regression analyses were conducted to examine age‐ and gender‐related differences in ER motive patterns. We then tested whether different patterns of ER motives were also associated with participants’ habitual use of two common ER strategies.

Results

This study revealed nonlinear and diverse age‐related differences in adolescents’ contra‐hedonic and pro‐social motives, with notable fluctuations in contra‐hedonic motives. Boys exhibited higher levels of contra‐hedonic motives, while girls showed higher levels of performance motives. Moreover, ER motives were significantly and broadly associated with individuals’ habitual use of reappraisal and suppression. More specifically, pro‐hedonic motives were associated with greater use of reappraisal, while contra‐hedonic motives were linked to higher levels of suppression. Furthermore, instrumental motives (i.e., performance, pro‐social, and impression management) were positively related to both reappraisal and suppression.

Conclusions

These findings enhance our understanding of how adolescents’ ER motives vary by age and gender, as well as the crucial role different ER motives play in shaping patterns of ER strategy use.
Gamma‐Decanolactone Increases Stress Resistance and Improves Toxicity Parameters on the Caenorhabditis elegans Alternative Model
Authors: Campos Glaucia Maria , Santos Péterson Alves , Uczay Mariana , Pflüger Pricila , Mendes Thaís Lemos , Fontenla Jose Angel , Pereira Patrícia
Published: October 2024

Gamma‐decanolactone (GD) is a monoterpene compound with anticonvulsant, antiparkinsonian, and neuroprotective effects in preclinical trials. This study aimed to evaluate the toxicity and antioxidant profile of GD in silico and in the Caenorhabditis elegans (C. elegans) experimental model. The C. elegans was used to determine the median lethal concentration (LC50) of GD, as well as its effect on survival, development, reproduction, pharyngeal pumping, and stress resistance assays. The in silico study did not indicate hepatotoxic, cardiotoxic, or mutagenic potential to GD. It reduced the worms' survival, both at the L1 and L4 stages, in a concentration‐dependent manner with an LC50 value of 212.16 ± 5.56 μmol/mL. GD did not alter the development, reproduction, and pharyngeal pumping under normal experimental conditions in the three concentrations tested (25, 50, and 100 μmol/mL). In the thermal stress assay, GD did not change the survival pattern of the worms. Hydrogen peroxide (H2O2) reduced the survival of C. elegans and decreased the number of pharyngeal pumping, with these effects being reversed by GD. Also, GD presents an antioxidant activity by modulation the expression of the stress response genes such as sod‐3, ctl‐1,2,3, and gst‐4. In conclusion, GD showed low toxicity in the C. elegans model and antioxidant profile both in the in silico study and in vivo assays.
Caenorhabditis elegans CYP33 Family in Eicosanoid Regulation, Xenobiotic Metabolism, Nanotoxicity and Spermatogenesis
Authors: Lim Sharoen Yu Ming , Lim Willone , Peter Angela Paul , Pan Yan , Alshagga Mustafa , Alshawsh Mohammed Abdullah
Published: October 2024

The CYP33 family in Caenorhabditis elegans is integral to processes like xenobiotic detoxification, eicosanoid regulation, nanotoxicity response and spermatogenesis. Limited research on C. elegans CYP33 suggests its functions are similar to human CYP33, indicating conserved roles in metabolism and disease. This review examines C. elegans CYP33 enzymes, especially CYP‐33E1 and CYP‐33E2, and their human homologues, focusing on their roles in eicosanoid biosynthesis, xenobiotic metabolism, nanotoxicity and spermatogenesis. Understanding these enzymes enhances insights into cytochrome P450 biology, metabolism and cyp‐associated diseases.
An ANI‐2 enabled open‐source protocol to estimate ligand strain after docking
Authors: Berenger Francois , Tsuda Koji
Published: October 2024

In protein‐ligand docking, the score assigned to a protein‐ligand complex is approximate. Especially, the internal energy of the ligand is difficult to compute precisely using a molecular mechanics based force‐field, introducing significant noise in the rank‐ordering of ligands. We propose an open‐source protocol (https://github.com/UnixJunkie/MMO), using two quantum mechanics (QM) single point energy calculations, plus a Monte Carlo (Monte Carlo) based ligand minimization procedure in‐between, to estimate ligand strain after docking. The MC simulation uses the ANI‐2x (QM approximating) force field and is performed in the dihedral space. On some protein targets, using strain filtering after docking allows to significantly improve hit rates. We performed a structure‐based virtual screening campaign on nine protein targets from the Laboratoire d'Innovation Thérapeutique—PubChem assays dataset using Cambridge crystallographic data centre genetic optimization for ligand docking. Then, docked ligands were submitted to the strain estimation protocol and the impact on hit rate was analyzed. As for docking, the method does not always work. However, if sufficient active and inactive molecules are known for a given protein target, its efficiency can be evaluated.
Clustering Based on Laboratory Data in Patients With Heart Failure Admitted to the Intensive Care Unit
Authors: Nemati Sepehr , Mohammadi Babak , Hooshanginezhad Zahra
Published: October 2024

Background

Heart failure (HF) is a common condition that imposes a significant burden on healthcare systems. We aimed to identify subgroups of patients with heart failure admitted to the ICU using routinely measured laboratory biomarkers.

Methods

A large dataset (N = 1176) of patients with heart failure admitted to the ICU at the Beth Israel Deaconess Medical Center in Boston, USA, between June 1, 2001, and October 31, 2012, was analyzed. We clustered patients to identify laboratory phenotypes. Cluster profiling was then performed to characterize each cluster, using a binary logistic model.

Results

Two distinct clusters of patients were identified (N = 679 and 497). There was a significant difference in the mortality rate between Clusters 1 and 2 (50 [7.4%] vs. 109 [21.9%], respectively, p < 0.001). Patients in the Cluster 2 were significantly older (mean [SD] age = 72.35 [14.40] and 76.37 [11.61] years, p < 0.001) with a higher percentage of chronic kidney disease (167 [24.6%] vs. 262 [52.7%], respectively, p < 0.001). The logistic model was significant (Log‐likelihood ratio p < 0.001, pseudo R2 = 0.746) with an area under the curve of 0.905. The odds ratio for leucocyte count, mean corpuscular volume (MCV), red blood cell (RBC) distribution width, hematocrit (HcT), lactic acid, blood urea nitrogen (BUN), serum potassium, magnesium, and sodium were significant (all p < 0.05).

Conclusion

Laboratory data revealed two phenotypes of ICU‐admitted patients with heart failure. The two phenotypes are of prognostic importance in terms of mortality rate. They can be differentiated using blood cell count, kidney function status, and serum electrolyte concentrations.
Is intermediate risk really intermediate? Comparison of karyotype and non‐invasive prenatal testing results of pregnancies at intermediate risk of trisomy 21 on maternal serum screening
Authors: Alkan Bulbul Gul , Kirtis Emine , Kandemir Hulya , Sanhal Cem Yasar , Yakut Uzuner Sezin , Karauzum Sibel Berker , Mendilcioglu Ibrahim Inanc
Published: October 2024

The purpose of this study was to assess the additional contribution of karyotyping compared with genome‐wide non‐invasive prenatal testing (NIPT) for pregnancies at intermediate risk for trisomy 21 (T21), calculated using the maternal serum screening without major structural anomalies detected through sonography. Karyotype results of all pregnancies undergoing invasive prenatal diagnostic testing between January 2013 and March 2022 were obtained from a large hospital‐based laboratory. Pregnancies with no major structural anomalies on ultrasound (including soft markers) and an intermediate risk for T21 on maternal serum screening were included in this study. The additional contribution of karyotyping for abnormal karyotype results was calculated after excluding results that could theoretically be identified with genome‐wide NIPT. Among the 511 pregnancies analyzed, 13 (2.54%) were found to have abnormal karyotype results, 9 (1.76%) of which could theoretically have been detected with genome‐wide NIPT. Within the cohort, 6/263 (2.28%) of women aged 35 years and older, and 3/248 (1.20%) of women younger than 35 years had results that could have been detected with genome‐wide NIPT. After excluding results detectable using genome‐wide NIPT, the additional contribution of karyotyping was found as 4/502 (0.79%) for the entire cohort, 2/257 (0.77%) for women aged 35 years and older, 2/245 (0.81%) for women younger than 35 years. Of the 511 examined pregnancies at intermediate risk for T21 by maternal serum screening, genome‐wide NIPT would have failed to detect 4 of 13 abnormal karyotype results. The findings hold importance in guiding couples' informed decision‐making processes regarding their choice of genetic screening and diagnostic testing in case of intermediate risk for T21.
VEXAS without vacuoles: Linking genotype to phenotype
Authors: Zhukovsky Sara , Rets Anton , Braaten Tawnie , Patel Ami B.
Published: October 2024

Introduction

VEXAS syndrome is a rare condition characterized by somatic mutations in the ubiquitin‐like modifier activating enzyme 1 (UBA1) gene and a constellation of clinical/morphologic findings, including the presence of cytoplasmic vacuoles within bone marrow hematopoietic cells.

Methods and objectives

In this report, we present a case of a male patient diagnosed with VEXAS‐associated myelodysplastic syndrome following the detection of a non‐canonical UBA1 p.Gly477Ala variant whose bone marrow biopsy revealed a conspicuous absence of cytoplasmic vacuolization in hematopoietic cells. This case prompts a comprehensive review of the existing literature on the significance and pathobiology of vacuolization in the context of VEXAS and UBA1 mutations.
Clinical outcomes during and after wearable cardioverter defibrillator use in Japanese patients with heart failure: A single‐center experience
Authors: Kikuchi Noriko , Shiga Tsuyoshi , Sugawara Yohei , Suzuki Atsushi , Minami Yoshiaki , Hattori Hidetoshi , Shoda Morio , Hagiwara Nobuhisa , Yamaguchi Junichi
Published: October 2024

Background

A wearable cardioverter defibrillator (WCD) is indicated for a limited period in patients at high risk of sudden cardiac death (SCD). Nonischemic heart failure (HF) is common among Japanese patients with HF. The aim of this study was to evaluate the incidence of fatal arrhythmias during WCD use and the clinical outcomes after WCD withdrawal in Japanese patients with HF.

Methods

We retrospectively studied 105 hospitalized HF patients who were discharged with a WCD. The main outcome was SCD/ventricular arrhythmias during WCD use and the other outcomes were implantation of an implantable cardioverter‐defibrillator (ICD), SCD/ventricular arrhythmias after WCD withdrawal, and changes in left ventricular ejection fraction (LVEF).

Results

Eighty‐seven (83%) patients received a WCD for primary prevention of SCD, of whom 60 (69%) were new‐onset HF patients with an LVEF ≤35%. The median daily wear time was 22.1 h. Two patients experienced sustained ventricular tachycardia and one patient experienced atrioventricular block with asystole while on WCD. After WCD withdrawal, 81 (77%) patients decided not to receive ICD implantation. The percentage of patients with an LVEF ≥35% increased from 20% at baseline to 70% at 1 year after discharge. During the median follow‐up of 50 months, 78 (96%) of the 81 patients who did not have an ICD were free of SCD/ventricular arrhythmias.

Conclusions

The use of a WCD is useful for determining the appropriate indication for ICD implantation in Japanese patients with new‐onset HF, a low LVEF, and a risk of SCD.
Active Ingredient Prescribing in Australia: exploring pharmacists' experiences
Authors: Swifte Taylah , Bowden Michelle , Ndukwe Henry
Published: October 2024

Background

The Active Ingredient Prescribing (AIP) mandate was introduced Australia‐wide on 1 February 2021. The AIP legislation makes the pharmacist a stakeholder who can provide valuable information to customers and patients.

Aim

To explore the experiences of community pharmacists with AIP legislation with a focus on attitude, health literacy, and medication safety.

Method

Semi‐structured, in‐depth interviews were conducted and guided by the Theoretical Domains Framework (TDF). Transcripts were analysed using a deductive approach to categorise data and inductive thematic analysis to identify concepts and themes. Ethical approval was granted by the Griffith University Human Research Ethics Committee (Reference no: 2021/878) and the study conforms to the Australian National Statement on Ethical Conduct in Human Research. Informed consent from all participants was obtained via a study information sheet distributed to all potential participants and completion of written consent forms prior to participation in the study. Participants received gift cards as compensation for their time.

Results

Six pharmacists participated, and thematic analysis of collected data revealed three main themes. These included education, integration, and trust. Insights on patients' acceptance of their prescriptions and the expanded patient‐facing opportunities were highlighted. Participants' opinions leaned towards enhancing the smooth integration into the AIP process of other stakeholders like prescribers and regulatory bodies. Establishing multilevel communication between stakeholders and customers was pivotal to improving health literacy and medication safety. Pharmacists' views on process integration provided unique insight into the practical challenges with the AIP mandate. In addition, ‘trust’ in the prescriber enhanced patient acceptance of generic medicines.

Conclusion

The study provided baseline evidence to show that the AIP mandate enhances health literacy and empowers patients to know the active ingredients in their medicines, which in turn supports medication safety. Examining the implementation of the AIP legislation facilitated a nuanced understanding of the effect that these AIP changes have on patients.
Matrix Isolation FT‐Raman Study of Acetylacetone D2‐Acetylacetone and Hexafluoroacetylacetone
Authors: Gutiérrez‐Quintanilla Alejandro , Platakyte Rasa , Chevalier Michèle , Crépin Claudine , Ceponkus Justinas
Published: October 2024

Acetylacetone, double‐deuterated acetylacetone and hexafluoroacetylacetone were isolated in inert matrices and investigated by means of Raman scattering and infrared absorption spectroscopic methods, combined with theoretical calculations. The ability of Raman spectroscopy to access low wavenumber modes enables the study of vibrational modes involved in internal hydrogen bonds that are challenging to observe with infrared absorption spectroscopy. An almost complete set of vibrational modes for the studied molecules was observed experimentally, facilitating a comprehensive assessment of different computational approaches. The large dataset obtained allowed for an improved assignment of vibrational bands and firmly confirmed the existence of only one chelated isomer of acetylacetone, double‐deuterated acetylacetone and hexafluoroacetylacetone in matrices. The experimental data also highlighted the effects of deuteration and fluorination.
Spray dried protein concentrates from white button and oyster mushrooms produced by ultrasound‐assisted alkaline extraction and isoelectric precipitation
Authors: de Medeiros Fábio Gonçalves Macêdo , You Seung Woon , Hoskin Roberta Targino , Moncada Marvin
Published: October 2024

BACKGROUND

In the present study, the optimization of ultrasound‐assisted alkaline extraction (UAAE) and isoelectric precipitation (IEP) was applied to white button (WBM) and oyster (OYM) mushroom flours to produce functional spray dried mushroom protein concentrates. Solid‐to‐liquid ratio (5–15% w/v), ultrasound power (0–900 W) and type of acid [HCl or acetic acid (AcOH)] were evaluated for their effect on the extraction and protein yields from mushroom flours submitted to UAAE‐IEP protein extraction.

RESULTS

Prioritized conditions with maximized protein yield (5% w/v, 900 W, AcOH, for WBM; 5% w/v, 900 W, HCl for OYM) were used to produce spray dried protein concentrates from white button (WBM‐PC) and oyster (OYM‐PC) mushrooms with high solids recovery (62.3–65.8%). WBM‐PC and OYM‐PC had high protein content (5.19–5.81 g kg−1), in addition to remarkable foaming capacity (82.5–235.0%) and foam stability (7.0–162.5%), as well as antioxidant phenolics. Highly pH‐dependent behavior was observed for solubility (> 90%, at pH 10) and emulsifying properties (emulsification activity index: > 50 m2 g−1, emulsion stability index: > 65%, at pH 10). UAAE‐IEP followed by spray drying increased surface hydrophobicity and free sulfhydryl groups by up to 196.5% and 117.5%, respectively, which improved oil holding capacity (359.9–421.0%) and least gelation concentration (6.0–8.0%) of spray dried mushroom protein concentrates.

CONCLUSION

Overall, the present study showed that optimized UAAE‐IEP coupled with spray drying is an efficient strategy to produce novel mushroom protein concentrates with enhanced functional attributes for multiple food applications. © 2024 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Spatial distribution projections of suitable environmental conditions for key Baltic Sea zooplankton species
Authors: Serandour Baptiste , Blenckner Thorsten , Jan Kinlan M. G. , Leroy Boris , Ramiro‐Sánchez Berta , Campbell Eleanore , Winder Monika
Published: October 2024

Environmental changes reshape biological communities, inducing cascading effects throughout the food webs. These changes pressure species either to adapt or to track favorable habitats. Estuaries represent an interesting case study to investigate such responses as species will rapidly reach physical boundaries if they cannot adapt fast enough and need to track suitable conditions. One such estuary is the Baltic Sea, characterized by a salinity and temperature gradient that shapes species distribution and imposes physiological stress on organisms. The Baltic Sea is projected to be affected by substantial modifications in environmental conditions by the end of the 21st century, which could have major consequences for species distribution and community composition. However, despite the impending changes and their potential impact, there is a gap in understanding the potential consequences on pelagic species of the Baltic Sea. This study employs long‐term observations of primary zooplankton species in the pelagic food web to model changes in their distribution under future climate projections. We found that the parameters having the largest influence on habitat suitability varied across species, although maximal temperature was the most important for six out of seven species. In addition, there was a shrinkage of suitable area for several key species driven by a decrease in salinity and a rise in water temperature. We discuss the complex interplay between environmental changes and the spatial distribution of pelagic species in the Baltic Sea, highlighting the need for proactive management strategies to mitigate potential ecological impacts in the face of future climate scenarios.
Quantitative Tractography‐Based Evaluations in Essential Tremor Patients after MRgFUS Thalamotomy
Authors: Ghielmetti Francesco , Aquino Domenico , Golfrè Andreasi Nico , Mazzi Federica , Greco Elena , Cilia Roberto , De Martin Elena , Rinaldo Sara , Stanziano Mario , Levi Vincenzo , Braccia Arianna , Marchetti Marcello , Fumagalli Maria L. , Demichelis Greta , Colucci Fabiana , Romito Luigi Michele , Devigili Grazia , Elia Antonio E. , Caldiera Valentina , Verri Mattia , Ciceri Elisa Francesca , Di Meco Francesco , Grisoli Marina , Bruzzone Maria Grazia , Eleopra Roberto
Published: October 2024

Background

Magnetic resonance‐guided focused ultrasound (MRgFUS) targeting the thalamic ventral intermediate nucleus (VIM) is an innovative treatment for drug‐refractory essential tremor (ET). The relationship between lesion characteristics, dentate‐rubro‐thalamic‐tract (DRTT) involvement and clinical benefit remains unclear.

Objectives

To investigate whether clinical outcome is related to lesion volume and/or its overlap with the DRTT. To compare the reliability of probabilistic versus deterministic tractography in reconstructing the DRTT and improving VIM targeting.

Methods

Forty ET patients who underwent MRgFUS thalamotomy between 2019 and 2022 were retrospectively analyzed. Clinical outcomes and adverse effects were recorded at 1/6/12 months after the procedure. The DRTT was generated using deterministic and probabilistic tractography on preoperative diffusion‐tensor 3 T‐images and location and volume of the lesion were calculated.

Results

Probabilistic tractography identified both decussating (d‐DRTT) and non‐decussating (nd‐DRTT) components of the DRTT, whereas the deterministic approach only identified one component overlapping with the nd‐DRTT. Despite the lesions predominantly intersecting the medial portion of the d‐DRTT, with a significantly greater overlap in responder patients, we observed only a non‐significant correlation between tremor improvement and increased d‐DRTT‐lesion overlap (r = 0.22, P = 0.20). The lesion volume demonstrated a significant positive correlation with clinical improvement at 1‐day MRI (r = 0.42, P < 0.01).

Conclusion

Variability in the reconstructed DRTT position relative to the lesion center of mass, even among good responders, suggests that this fiber bundle is unlikely to be considered the sole target for a successful MRgFUS thalamotomy in ET. Indirect individualized targeting allows for more precise and reproducible identification of actual treatment coordinates than the direct method.
The endocrine manifestations of adults with spinal muscular atrophy
Authors: Rakusa Matej , Koritnik Blaž , Leonardis Lea , Goricar Katja , Rudolf Tjasa , Firbas Dejan , Snoj Žiga , Jensterle Mojca
Published: October 2024

Introduction/Aims

Changes in body composition in patients with spinal muscular atrophy (SMA) can cause endocrine abnormalities that are insufficiently studied in adults. We aimed to assess the endocrine profile in a cohort of adults with SMA. Second, we compared body composition and endocrine profiles between nonambulatory and ambulatory patients and between different types of SMA.

Methods

The cross‐sectional study included 29 SMA patients (18 [62.1%] males and 11 [37.9%] females) of median age 44 (IQR 30–51.5) years with type 2, 3, or 4. Body composition was measured by bioimpedance. Morning blood samples were drawn for glycated hemoglobin (HbA1c), lipid profile, testosterone, cortisol, and insulin‐like growth factor‐1 (IGF‐1). Blood glucose, insulin, and beta‐hydroxybutyrate (BHB) were measured during a 75 g oral glucose tolerance test. The homeostatic model assessment for insulin resistance index was calculated.

Results

In total, 75.9% of patients had increased fat mass (FM), with 51.7% having an increase despite normal body mass index. Ambulation was the most important discriminating factor of body composition. 93.1% of patients had metabolic abnormalities, including hyperglycemia, insulin resistance, and dyslipidemia. Increased BHB, a marker of ketosis, was present in more than a third of patients. Functional hypogonadism was present in half of male patients. Testosterone and IGF‐1 negatively correlated with FM.

Discussion

Adult patients with SMA had abnormal body composition and highly prevalent metabolic disturbances that might increase cardiometabolic risk. Because treatments have modified the course of SMA, it is important to investigate whether these observations translate into clinically relevant outcomes.
Fractal dimension and lacunarity measures of glioma subcomponents are discriminative of the grade of gliomas and IDH status
Authors: Yadav Neha , Mohanty Ankit , V Aswin , Tiwari Vivek
Published: October 2024

Since the overall glioma mass and its subcomponents—enhancing region (malignant part of the tumor), non‐enhancing (less aggressive tumor cells), necrotic core (dead cells), and edema (water deposition)—are complex and irregular structures, non‐Euclidean geometric measures such as fractal dimension (FD or “fractality”) and lacunarity are needed to quantify their structural complexity. Fractality measures the extent of structural irregularity, while lacunarity measures the spatial distribution or gaps. The complex geometric patterns of the glioma subcomponents may be closely associated with the grade and molecular landscape. Therefore, we measured FD and lacunarity in the glioma subcomponents and developed machine learning models to discriminate between tumor grades and isocitrate dehydrogenase (IDH) gene status. 3D fractal dimension (FD3D) and lacunarity (Lac3D) were measured for the enhancing, non‐enhancing plus necrotic core, and edema‐subcomponents using preoperative structural‐MRI obtained from the The Cancer Genome Atlas (TCGA) and University of California San Francisco Preoperative Diffuse Glioma MRI (UCSF‐PDGM) glioma cohorts. The FD3D and Lac3D measures of the tumor‐subcomponents were then compared across glioma grades (HGGs: high‐grade gliomas vs. LGGs: low‐grade gliomas) and IDH status (mutant vs. wild type). Using these measures, machine learning platforms discriminative of glioma grade and IDH status were developed. Kaplan–Meier survival analysis was used to assess the prognostic significance of FD3D and Lac3D measurements. HGG exhibited significantly higher fractality and lower lacunarity in the enhancing subcomponent, along with lower fractality in the non‐enhancing subcomponent compared to LGG. This suggests that a highly irregular and complex geometry in the enhancing‐subcomponent is a characteristic feature of HGGs. A comparison of FD3D and Lac3D between IDH‐wild type and IDH‐mutant gliomas revealed that mutant gliomas had ~2.5‐fold lower FD3D in the enhancing‐subcomponent and higher FD3D with lower Lac3D in the non‐enhancing subcomponent, indicating a less complex and smooth enhancing subcomponent, and a more continuous non‐enhancing subcomponent as features of IDH‐mutant gliomas. Supervised ML models using FD3D from both the enhancing and non‐enhancing subcomponents together demonstrated high‐sensitivity in discriminating glioma grades (~97.9%) and IDH status (~94.4%). A combined fractal estimation of the enhancing and non‐enhancing subcomponents using MR images could serve as a non‐invasive, precise, and quantitative measure for discriminating glioma grade and IDH status. The combination of 2‐hydroxyglutarate‐magnetic resonance spectroscopy (2HG‐MRS) with FD3D and Lac3D quantification may be established as a robust imaging signature for glioma subtyping.
Prenatal Diagnosis of a KIDINS220 De Novo Heterozygous Variant in a Fetus With a Complex CNS Anomaly
Authors: Miremberg Hadas , Birnbaum Roee , Trigubov Dorin , Botvinik Adi , Yaron Yuval , Mory Adi , Malinger Gustavo , Haratz Karina Krajden
Published: October 2024

Following termination of pregnancy due to multiple brain malformations, a non‐consanguineous couple of Jewish descent sought genetic counseling. Brain malformations identified on neurosonogram included corpus callosum dysgenesis, abnormal brain stem morphology, abnormal cortical sulcation and hypertelorism. Trio exome sequencing revealed a heterozygous de novo likely pathogenic variant in KIDINS220 gene. Heterozygous variants in KIDINS220 have been linked to spastic paraplegia, intellectual disability, nystagmus, and obesity syndrome (SINO). Reports on prenatal findings are limited and primarily consist of cases of ventriculomegaly. We describe a more severe clinical presentation in a case with a heterozygous variant.
Titanium oxide hydrates as versatile polymer crosslinkers and molecular‐hybrid formers
Authors: Durbin Marlow M. , Votta Irene , Balzer Alex H. , Procházka Michal , Valentin Marian , Omastová Mária , Stingelin Natalie
Published: October 2024

Molecular hybrid materials based on widely available polymers crosslinked with an inorganic species have received increasing interest for their unique property sets outside of the usual range of commodity plastics and/or nanocomposites. Here, we provide a mini‐review on molecular hybrids based on metal oxide hydrates—compounds that readily react with, for example, hydroxylated polymers to form inorganic:organic materials systems with many desirable features and properties. Focusing on titanium oxide hydrates, we discuss here that such molecular hybrids can exhibit a broad refractive index range in addition to an increased glass transition temperature, mechanical stiffness and swelling resistance in comparison to the neat polymer, which illustrates that such hybrid systems offer a new, low‐cost, robust and versatile functional materials platform with great promise for, for example, solution‐processed photonics, catalysts and antimicrobial coatings. Generally, our mini‐review seeks to provide a concise and accessible overview of titanium oxide hydrate:polymer hybrid systems, focusing on their unique properties and processability as well as their broad and largely untapped potential as functional materials. © 2024 The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
CuIn (Se,Te)2 Absorbers With Bandgaps <1 eV for Bottom Cells in Tandem Applications
Authors: Weiss Thomas Paul , Sood Mohit , Vanderhaegen Aline , Siebentritt Susanne
Published: October 2024

Thin‐film solar cells reach high efficiencies and have a low carbon footprint in production. Tandem solar cells have the potential to significantly increase the efficiency of this technology, where the bottom‐cell is generally composed of a Cu(In,Ga)Se2 absorber layer with bandgaps around 1 eV or higher. Here, we investigate CuIn(Se1 − xTex)2 absorber layers and solar cells with bandgaps below 1 eV, which will bring the benefit of an additional degree of freedom for designing current‐matched two‐terminal tandem devices. We report that CuIn(Se1 − xTex)2 thin films can be grown single phase by co‐evaporation and that the bandgap can be reduced to the optimum range (0.92–0.95 eV) for a bottom cell. From photoluminescence spectroscopy, it is found that no additional non‐radiative losses are introduced to the absorber when adding Te. However,
losses occur in the final solar cell due to non‐optimized interfaces. Nevertheless, a device with 9% power conversion efficiency is demonstrated with a bandgap of 0.97 eV and
, the highest efficiency so far for chalcopyrites with band gap <1 eV. Interface recombination is identified as a major recombination channel for larger Te contents. Thus, further efficiency improvements can be expected with improved absorber/buffer interfaces.
Open String Renormalization Group Flow as a Field Theory
Authors: Hristov Julius
Published: October 2024

This article shows that the integral flow‐lines of the RG‐flow of open string theory can be interpreted as the solitons of a Hořova–Lifshitz sigma‐model of open membranes. The authors argue that the effective background description of this model implies the g‐theorem of open string theory. Its close connection to boundary string field theory is described. Additionally, the study endows the Hilbert space of the open membrane with a graded non‐commutative, associative, cyclic algebra and construct an open membrane field theory, whose action measures the energy difference between different backgrounds in open string field theory. The authors use an identity‐based membrane field to proof Sen's conjecture. Finally, the ideas are applied to the topological string and it is shown that the membrane action is quantized in equivariant K‐theory of the moduli space of framed instantons.
(±)‐Catechins inhibit prehaustorium formation in the parasitic weed Phelipanche ramosa and reduce tomato infestation
Authors: Veronesi Christophe , Billard Estelle , Delavault Philippe , Simier Philippe
Published: October 2024

BACKGROUND

Phelipanche ramosa L. (Pomel) is a noxious parasitic weed in field and vegetable crops in Mediterranean countries. Control of this pest is complex and far from being achieved, and new environmentally‐friendly strategies are being sought. The present study evaluates the possibility of using (±)‐catechins as a natural herbicide against broomrapes.

RESULTS

The results show that (±)‐catechins have no effect on GR24‐induced germination over a wide concentration range (10−4 to 10−10 m), nor on radicle elongation after germination, but strongly inhibit, at 10−4 and 10−5 m, prehaustorium formation in response to the haustorium‐inducing factor, cis/trans‐zeatin. Accordingly, pot experiments involving the supplies of 10−5 m of (±)‐catechins to tomato plants infested or not with P. ramosa demonstrate that (±)‐catechins do not influence growth of non‐parasitized tomato plants and prevent heavy infestation by strongly reducing parasite attachments and inducing parasite necrosis once they are attached.

CONCLUSION

This study points the potential use of (±)‐catechins for parasitic weed control. It raises also the question of the mechanisms involved in the inhibition of prehaustorium formation and the necrosis of parasite attachments in response to (±)‐catechins application. © 2024 The Author(s). Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
A new adaptive EWMA chart for two‐parameter exponential distribution based on type‐II censored data
Authors: Munir Waqas
Published: October 2024

In this article, we propose a new adaptive exponentially weighted moving average (AEWMA) chart for monitoring the joint shifts in the location and scale parameters of the two‐parameter exponential distribution, namely the AEWMA‐II chart. A key feature of the proposed chart is its straightforward post‐signal diagnostics. The Monte Carlo simulation method is used to compute the steady‐state run‐length profiles of the proposed chart. The run‐length properties include the average run‐length and standard deviation of the run‐length. Through a comprehensive run‐length comparison, it is found that the AEWMA‐II chart performs better than the existing AEWMA chart. Moreover, with post‐signal diagnostics, the proposed chart also surpasses the existing chart. Finally, a real dataset is applied to illustrate the excellent performance and practical application of the proposed chart.