bluuebunny/crossref_metadata_2025 huggingface dataset:
Distinct Valence States of the [4Fe4S] Cluster Revealed in the Hydrogenase CrHydA1
Authors: Heghmanns Melanie , Yadav Shalini , Boschmann Sergius , Selve Victor R. , Veliju Astrit , Brocks Claudia , Happe Thomas , Pantazis Dimitrios A. , Kasanmascheff Müge
Published: January 2025

Iron‐sulfur clusters play a crucial role in electron transfer for many essential enzymes, including [FeFe]‐hydrogenases. This study focuses on the [4Fe4S] cluster ([4Fe]H) of the minimal [FeFe]‐hydrogenase from Chlamydomonas reinhardtii (CrHydA1) and employs advanced spectroscopy, site‐directed mutagenesis, molecular dynamics simulations, and QM/MM calculations. We provide insights into the complex electronic structure of [4Fe]H and its role in the catalytic reaction of CrHydA1, serving as paradigm for understanding [FeFe]‐hydrogenases. We identified at least two distinct species within the apo‐form of CrHydA1, designated 4Fe−R and 4Fe−A, with unique redox potentials and pH sensitivities. Our findings revealed that these species arise from a complex interplay of structural heterogeneity and valence isomer rearrangements, influenced by second‐sphere residues. We propose that the interconversion between 4Fe−R and 4Fe−A could provide control over electron transfer in the absence of accessory FeS clusters typically found in other [FeFe]‐hydrogenases. The insights gained from this study not only enhance our understanding of [FeFe]‐hydrogenases but also provide a crucial foundation for future investigations into analysis of other FeS clusters across diverse biological systems.
Exploring the Antiplasmodial and Antimicrobial Potential of Transition Metal(II) Complexes Bearing Hydrazone Ligands: Insights From Molecular Docking and ADMET Studies
Authors: Rani Manju , Devi Jai , Kumar Binesh , Khurana Rajesh
Published: January 2025

In the search of antiplasmodium agents, the hydrazone ligands, that is, (2‐hydroxy‐5‐nitrobenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L1)/(3,5‐dichloro‐2‐hydroxybenzylidene)benzo[b]thiophene‐2‐carbohydrazone (H2L2) and their Co(II), Ni(II), Cu(II), and Zn(II) metal complexes were synthesized. All the compounds were well characterized by wide range of spectral and physical techniques, that is, FT‐IR, 1H NMR, 13C NMR, ESR, mass spectrometry, UV‐Vis, XRD, SEM‐EDAX, molecular conductivity, and thermal studies (TG‐DTA). The coordination by O‐phenolic, O‐enolic, and N‐azomethine donor atoms and three aqua ligands to metal(II) ions was confirmed by various physicochemical techniques, affirming the octahedral geometry of the metal complexes. Biological evaluation of the synthesized compounds involved assessing by their antiplasmodium potency utilizing microassay and antimicrobial activities using serial dilution technique. The Cu(II) (5, 6) and Zn(II) (9, 10) metal complexes significantly inhibited the growth of parasitic ailments caused by Plasmodium falciparum 3D7 strain and also exhibited remarkable antimicrobial effectiveness against diseases caused by microbes comparable with the standard drugs (ciprofloxacin and fluconazole). Moreover, theoretical study including molecular docking was employed utilizing 3,5‐dihydroxy‐2‐naphthoic acid (PDB:1U5A) P. falciparum protein receptor to validate the antiplasmodium effectiveness of the most potent H2L1 hydrazone ligand (1) and their complexes (3–6). This analysis indicated that the docked compounds could serve as a promising drug candidate for malaria. whereas the ADMET profiling authenticated the drug‐like features of compounds 1 and 3–6. Thus, this research provides fresh perspectives for in vivo study of the compounds with minor developments.
A Shadow of Its Former Self: Exploring the Urban Landscape of Iron Age Hillforts Through an Integrated Analysis of Drone LiDAR and Geophysics
Authors: Mayoral Herrera Victorino , Quirós Rosado Elia , García Sánchez Jesus
Published: January 2025

LiDAR data are quite commonly used for the analysis of archaeological landscapes over large areas in order to identify a wide range of cultural features. Open access datasets provided by regional or national services are very suitable for this medium/large scale exploration, but they often fail in the identification of more subtle microtopographical features at a site scale. Airborne Laser Scanning (ALS) with higher resolution LiDAR coverage can fill this gap, offering valuable clues about the internal spatial organization of ancient settlements. In this paper, we offer a representative example of this casuistry focused on Iron Age fortified sites (hillforts) in the Southwest of the Iberian Peninsula. The process of capture and processing of LiDAR data combined with results of photogrammetric flights is explained. An analysis based on the application of visualization methods designed for archaeological investigation was made, in order to extract as much information as possible. From this point onwards, automatic and semiautomatic detection techniques were developed in order to recognize regular patterns that could eventually help in the reconstruction of the urban landscape of the sites. Finally, the results are combined with other nondestructive methods in order to provide a reliable diagnostic about the cultural interpretation of the features we have detected.
CBr4‐Catalyzed Substituent‐Dependent Michael Addition/Paal‐Knorr Cyclization of Indole with α,β‐Unsaturated Ketones
Authors: Singh Gargi , Rajeshkumar Venkatachalam
Published: January 2025

We report CBr4 catalyzed Michael addition of indole to α,β‐unsaturated ketones for the synthesis of β‐indolylketones through halogen bonding catalysis. This reaction is compatible with a diverse range of chalcones, including drug‐derived chalcones containing sensitive functional groups such as amides, yielding the addition products in good yields. Additionally, 3‐indolyl furanoid motifs have been synthesized through the Michael addition followed by Paal‐Knorr cyclization by utilizing various unsymmetrical 1,4‐enediones in a one‐pot process with good yields.
Dearomatizing Photocyclization and Oxidative Aromatization: Constructing Polycyclic Arenes from Styrenes
Authors: Li Dong , Huang Tao , He Yuhang , Zhao Qianyi , Gong Lei , Lin Yu‐Mei
Published: January 2025

The direct construction of polycyclic arenes through ring formation using simple building blocks is highly appealing but remains challenging in organic chemistry. In this study, we introduce an efficient cascade reaction that combines dearomatizing photocyclization with oxidative aromatization, driven by organophotocatalysis. Conducted under mild, transition‐metal‐free conditions, this reaction seamlessly converts styrene derivatives into a diverse array of functionalized polycyclic aromatic compounds with good yields and regioselectivity. This approach provides a straightforward and economical route to valuable polycyclic arenes, starting from readily available and abundant styrene derivatives.
The Association Between Myasthenia Gravis and Higher Extrathymic Cancer Risk
Authors: Khateb Mohamed , Zant Mai Abu , Bsoul Alaa , Karny Tomer , Yarnitsky David , Shelly Shahar
Published: January 2025

Background

Myasthenia gravis (MG) is strongly associated with thymic tumors, but whether it is also associated with extrathymic cancers is debatable or whether MG can be considered a paraneoplastic disorder for extrathymic cancers.

Methods

This is a retrospective analysis of the MG cohort for 23 years' time (January 2000 to May 2023), extracting cancer rates with clinical, electrophysiological, and biochemical cancer associations and the effect of chronic medications.

Results

We identified 436 patients with MG and 3924 controls. The median age at symptom onset was 64 (5–93 years) for males and 54 (1–87 years) for females. MG symptoms at onset were recorded as ocular (60%), strictly bulbar (10%), or generalized (23%). Extrathymic cancer was found in 32% of MG patients. In 3%, thymic and extrathymic cancers co‐occurred. Compared to controls, neurology (12.2%, 159/1308), internal medicine (24.4%, 319/1308), or rheumatology (12%, 157/1308), MG patients had significantly higher rates of extrathymic cancers (p < 0.001). Compared to the rheumatology group, the cancer relative risk of 2.97, CI = 2.5–3.4. Furthermore, the prevalence of extrathymic cancers was significantly increased within the paraneoplastic time window, defined as ±5 years from cancer diagnosis to myasthenia onset (p < 0.01).

Conclusion

MG was significantly associated with an increased risk of extrathymic cancers, particularly within the paraneoplastic time window. These findings suggest that MG might potentially behave as a paraneoplastic disorder.
Cortical Gyrification and Cognitive Decline in the Human Brain With Type 2 Diabetes Mellitus
Authors: Lu Weiye , Chen Yuna , Cao Zidong , Sun Zhizhong , Qiu Wenbin , Ge Limin , Tan Xin , Liang Yi , Qiu Shijun
Published: January 2025

Introduction

Type 2 diabetes mellitus (T2DM) is linked to abnormal brain structure and cognitive dysfunction. However, there is a lack of studies conducted to assess the impact of diabetes on cortical gyrification and cognition. The aim of this cross‐sectional study was to assess the potential negative effects of glucose metabolism levels on cognition and cortical gyrification in T2DM.

Methods

The current study comprised 83 patients with T2DM and 60 individuals with normal glucose metabolism (NGM). The calculation of the local gyrification index (LGI) was performed utilizing the FreeSurfer software. Subsequently, between‐group differences were examined through the utilization of analysis of covariance. Multivariable linear regression and mediation models were employed to investigate the relationships among LGI, glucose metabolism and cognition.

Results

Our study found that the mean LGI of the entire brain in individuals with T2DM was lower than that of NGM, and these significant hypogyria were mainly located in the bilateral temporal lobes, including the left superior temporal cortex, left transverse temporal cortex, and bilateral temporal pole, with the greatest effect size in the left temporal pole (p = 5.7×10−7, Cohen's f2 = 0.169). In addition, the relationship between fasting blood glucose and working memory was mediated by the LGI in the right temporal pole.

Conclusion

Our experiment suggests that the decreased LGI in the right temporal pole explains poorer working memory performance in patients with T2DM.
Intimate Partner Violence and Subsequent Depression in Women: A Systematic Review and Meta‐Analysis of Longitudinal Studies
Authors: Watson Christopher B. , Bitsika Vicki
Published: January 2025

Introduction

Intimate partner violence (IPV) and depression are global health concerns with high prevalence rates and substantial negative impacts on individuals and the wider community. Women are particularly vulnerable to both IPV victimization and depressive disorders, and both are recognized worldwide as priorities for women's health. The aim of this systematic review and meta‐analysis was to determine whether recent longitudinal empirical evidence supports exposure to IPV as a contributing factor to the subsequent onset of depression in women.

Methods

A search was performed in August 2024 of the Medline, PsychInfo, and EBSCOHost databases for longitudinal studies published after the year 2013, and 1193 studies were identified. Studies were included if they were written in English and measured IPV as an independent variable with depression as a dependent variable. Studies were excluded if depression was not measured separately from other variables or did not report primary quantitative data. Eleven studies with 118,544 female participants met the inclusion criteria for review.

Results

Ten of the 11 reviewed studies reported a statistically significant positive association between exposure to IPV and depression in women. A random effects meta‐analysis was used to generate pooled odds ratios from nine estimates, which demonstrated that female IPV survivors have significantly increased odds of developing subsequent depression (OR = 1.92, (95% CI: 1.28, 2.86); although, there was high heterogeneity across studies (I2 = 98.3%, p < 0.001). Ten of the 11 studies were from high‐income, industrialized countries, which limits the global application of these findings.

Conclusions

These findings suggest that IPV may be one of many contributing factors for depression in women. However, variability in the definition of IPV and inconsistent adjustment for confounders across studies limits firm conclusions. The findings of this review suggest that strategies to prevent IPV could play a role in reducing the prevalence of depression. They also support the inclusion of depression screening for survivors of IPV in clinical approaches and a review of the effectiveness of IPV‐related depression intervention strategies.
Study on the Therapeutic Effects of Bisdemethoxycurcumin on a Cerebral Amyloid Angiopathy Mouse Model Established via Chronic Treatment With Five Vascular Risk Factors
Authors: Lin Shudong , Zhu Guanghua , Xie Juan , Wen Xuanwei , Deng Limin , Li Sijing , Liu Guozhi , Wang Feiyan , Chen Shuangxi , Xiao Zijian
Published: January 2025

Background and Purpose

Cerebral amyloid angiopathy (CAA) is recognized as a major contributor to progressive cognitive decline and cerebral hemorrhages in the elderly population. Currently, there is a global shortage of safe and effective treatments for this condition. Bisdemethoxycurcumin (BDMC) has been demonstrated to exhibit pharmacological effects with anti‐Aβ toxicity properties. Thus, the present study mainly focused on the potential therapeutic effects of BDMC on CAA.

Method

The 30 male C57BL/6 mice were subjected to chronic treatment with five vascular risk factors (lipopolysaccharide, social stress, streptozotocin, high‐cholesterol diet, and copper‐containing drinking water) for 35 weeks to establish a CAA mouse model. Of these, 15 CAA mice received oral administration of BDMC (50 mg/kg) for two consecutive weeks as an intervention, while the remaining 15 CAA mice received an equal volume of physiological saline by gavage. The study observed the levels of Aβ40 and proinflammatory factors in brain tissue and plasma, Aβ deposition in cerebral blood vessels, microbleeds in brain tissue, expression of proteins related to the cGAS/STING signaling pathway in brain tissue, as well as the contents of p‐RIPK‐1, p‐RIPK‐3, p‐MLKL, neuronal morphology, and learning and memory abilities in mice.

Result

The therapeutic administration of BDMC demonstrates a pronounced efficacy in alleviating Aβ burden and cerebral microbleeding in CAA mice, concurrently enhancing learning and memory capabilities. Interestingly, BDMC may inhibits neuroinflammatory responses by reducing the expression of cGAS/STING signaling pathway proteins and suppresses necroptosis.

Conclusion

Our research findings demonstrate that BDMC exerts therapeutic effects in a mouse model of CAA established through chronic treatment involving five vascular risk factors.
Causal Relationship Between Emotional Disorders and Thyroid Disorders: A Bidirectional Two‐Sample Mendelian Randomization Study
Authors: Fan Jiaying , Zhou Kai , Yu Cuiwen
Published: January 2025

Introduction

The interplay between emotional disorders and thyroid disorders has been subject to numerous observational studies, which have consistently reported associations but have failed to establish clear causal links due to the multifactorial etiology and influences. We conducted a bidirectional two‐sample Mendelian randomization (MR) analysis to explore the genetic causal association between emotional disorders and thyroid disorders.

Methods

We employed several methods, including inverse‐variance weighted (IVW), weighted median, weighted mode, and MR Egger regression. Additionally, sensitivity analyses were conducted using MR‐Egger, MR Pleiotropy Residual Sum and Outlier (MR‐PRESSO), Cochran's Q, and leave‐one‐out methods.

Results

IVW results showed negative causal relationships between bidirectional emotional disorders and hypothyroidism, toxic single thyroid nodules in thyrotoxicosis, and hyperthyroidism/toxicity. Additionally, there was a positive causal relationship between anxiety disorders and hypothyroidism. IVW results of reverse MR analysis estimates revealed a positive causal relationship between hypothyroidism, autoimmune thyroiditis, and recurrent or chronic depression. Additionally, there was a negative causal relationship between hyperthyroidism/toxicity and bipolar disorder.

Conclusion

This bidirectional two‐sample MR study preliminarily reveals a complex, bidirectional causal relationship between emotional disorders and thyroid disorders, particularly highlighting the role of thyroid dysfunction in the development of certain emotional disorders and vice versa.
The Impact of Long‐Term Tai Chi Practice on the Trust Behavior of Middle‐Aged People
Authors: Hong Hao , Yu Xin , Li Qiaoling , Li Bing , Zhang Panpan
Published: January 2025

Purpose

Trust behavior is of fundamental importance for social stability and development. Middle‐aged people, owing to their abundant social resources and extensive experience, have a significant impact through their trust behavior. However, research on enhancing their trust behavior is relatively scarce. Tai Chi, as an activity that combines physical and mental exercise characteristics, may potentially influence the trust behavior of middle‐aged people, yet direct research in this regard is lacking. The objective of this study is to explore the impact of Tai Chi on the trust behavior of middle‐aged people and its underlying neural mechanisms.

Method

This study recruited two groups of middle‐aged individuals as research participants. Specifically, the Tai Chi group consisted of 37 middle‐aged people with long‐term Tai Chi practice experience, while the control group comprised 29 middle‐aged individuals without any Tai Chi practice background. The behavioral performance and EEG data of the participants in both groups were recorded during their participation in the trust game.

Results

At the behavioral level, the trust rate of the Tai Chi group was higher than the random level (50%), and they made decisions more quickly. The event‐related potential (ERP) data revealed that there were interaction effects between the Tai Chi group and the control group in the P2 and N2 components, which are ERP indicators during the decision‐making stage. Moreover, in the feedback stage, the feedback‐related negativity (FRN) amplitude evoked in the Tai Chi group was smaller than that in the control group.

Conclusion

Long‐term practice of Tai Chi can enhance decision‐making speed and influence brain activity. It provides important reference for understanding the relationship between Tai Chi and the trust behavior of middle‐aged people. Although there are limitations in this study, it lays a foundation for future research.
Assessing the Causal Relationship Between Various Immune Cells and Attention Deficit Hyperactivity Disorder: Mendelian Randomization Study
Authors: Ge Qian , Li Zhongyan , Meng Weijing , Cai Chen , Qiu Mengdi , Liu Yafei , Zhu Haibo
Published: January 2025

Background

Immune system modulation has been shown to have a significant impact on attention deficit hyperactivity disorder (ADHD). Mendelian randomization (MR) analysis was used in this study to investigate the potential role of different immune cells in the development of ADHD to provide therapy and preventative alternatives.

Methods

In this study, 731 immune cells and the risk of ADHD were examined using publicly accessible genetic data and a two‐sample MR analysis. Included were four different types of immunological profiles: determinate cells (DC), proportional cells (PC), median brightness level (MBL), and morphological characteristics (MA). It was discovered that single‐nucleotide polymorphisms (SNPs) are linked to ADHD. To evaluate the dependability of the results, we conducted sensitivity analysis (heterogeneity and pleiotropy) and employed supplementary MR techniques, such as the inverse variance weighted (IVW) and MR‐Egger. Graphs are used to display the final findings of the pertinent analyses.

Results

Following MR analysis, immune cells associated with a few low p value phenotypes may influence ADHD, and these immune cells may serve as an inspiration for clinical treatment practices that aim to prevent and cure ADHD. Immune cell phenotypes that may both increase and worsen the likelihood of having ADHD were identified by IVW results. These included CD27 on memory B cells (OR = 1.066, 95% CI = 1.024–1.109, p = 2E−3) and CD27 on IgD−CD38− (OR = 1.059, 95% CI = 1.018–1.103, p = 5E−3), among others. Immune cell phenotypes that may act as a safeguard against ADHD included CD3 on resting Treg (OR = 0.925, 95% CI = 0.888–0.963, p = 1.5E−4) and SSC‐A on monocytes (OR = 0.951, 95% CI = 0.924–0.980, p = 8.5E−4), among others. The primary findings and the outcomes of the sensitivity analysis matched.

Conclusions

This study provides a broad theoretical foundation for the development of immune‐oriented therapeutic strategies in future clinical practice by demonstrating a potential genetic relationship between immune cells and ADHD. This study also advances our understanding of how to use the immune pathway to prevent and treat ADHD.
Bidirectional Mendelian Randomization Analysis of the Association Between Mitochondrial Proteins and Neurodegenerative Diseases
Authors: Wang Fangyuan , Jing Zhou , Wang Qingyi , Li Minghe , Lu Bingqi , Huo Ao , Zhao Chenglin , Zhou Huanyu , Liang Wulong , Hu Weihua , Fu Xudong
Published: January 2025

Background

Neurodegenerative diseases involve progressive neuronal dysfunction and cognitive decline, posing substantial global challenges. Although the precise causes remain unclear, several studies highlight the role of protein metabolism abnormalities in disease development. This study investigates the causal links between variations in mitochondrial protein genes and neurodegenerative diseases, aiming to elucidate their potential contributions to disease progression and identify novel therapeutic strategies.

Methods

Herein, we utilized data from genome‐wide association studies (GWAS) on mitochondrial proteins and neurodegenerative diseases. Bidirectional Mendelian randomization (MR), employing instrumental variables (IVs), was used to assess causal relationships. The primary method for estimating causal effects was the inverse variance‐weighted (IVW) method, supplemented by additional MR approaches.

Results

Bidirectional MR revealed significant associations between mitochondrial protein gene variants and neurodegenerative diseases. Specifically, associations were found with Alzheimer's disease (AD) (three proteins), Parkinson's disease (PD) (four proteins), amyotrophic lateral sclerosis (ALS) (six proteins), multiple sclerosis (two proteins), and dementia with Lewy bodies (four proteins). Conversely, analyses indicated significant associations of neurodegenerative diseases with mitochondrial protein gene variants, notably with AD, dementia with Lewy bodies, and multiple sclerosis, affecting multiple mitochondrial protein levels. Bidirectional causality was observed between dementia with Lewy bodies and C21orf33.

Conclusions

Using MR, we identified significant links between mitochondrial protein gene mutations and the risk of neurodegenerative diseases. These results highlight reciprocal relationships where certain neurodegenerative diseases influence mitochondrial protein expression levels. These findings underscore the pivotal role of mitochondrial proteins in neurodegenerative diseases, offering critical insights into disease mechanisms and potential therapeutic avenues.
Influence of Water Content on Electrochemical CO2 Reduction in Acetonitrile Solution on Cu Electrodes
Authors: Deacon-Price Connor , Chen Nina , Lal Ashique , Broersen Pim , Meijer Evert Jan , Garcia Amanda C.
Published: January 2025

The electrochemical reduction of CO2 (CO2RR) on copper electrodes in acetonitrile (MeCN) solutions offers a promising route for converting CO2 into valuable products, but it competes with the hydrogen evolution reaction (HER). This study systematically explores the impact of varying water content in MeCN on the selectivity and efficiency of CO2RR and HER. Through cyclic voltammetry, we observe that increasing water content shifts onset potentials and Tafel slopes, indicating changes in reaction mechanisms and rate‐determining steps. In dry MeCN, CO2RR is predominant due to high CO2 solubility and limited proton availability. As water content increases, HER kinetics improve significantly, eventually dominating the reaction at higher water concentrations.
In situ FTIR spectroscopy and molecular dynamics simulations reveal that water preferentially adsorbs onto the copper electrode surface, enhancing the stabilization of reaction intermediates and facilitating HER. Additionally, the clustering of water in MeCN plays a crucial role in the observed reaction dynamics, with water clusters influencing the availability and reactivity of surface‐bound species. These findings provide critical insights into optimizing electrochemical systems for selective CO2 reduction by controlling water content, offering a pathway for improved electrocatalytic performance.
A Boosting Strategy of Photovoltaics by Stacking Monolayer InSe and β‐Sb into Heterostructure
Authors: Lu Meihong , Gao Penghui , Su Xiaohui , Liu Pengcheng , Wang Qiang
Published: January 2025

Identifying two‐dimensional (2D) solar photovoltaic devices with high efficiency remains an urgent challenge in addressing current energy demands. Considering the limitations of isolated 2D systems in the photovoltaic applications, the most effective solution is stacking them into van der Waals heterostructures (vdWHs). However, the favorable factors for photovoltaics in vdWHs are still uncertain, nor is their intrinsic enrichment or enhancement mechanism on photovoltaics being clear. Here, based on the typical monolayer transition metal‐chalcogenide compound InSe and β‐phase antimonene (Sb), we propose a boosting strategy on photovoltaic performances by stacking them into the InSe/Sb vdWH. After confirming the feasibility of its experimental synthesis, several superior photovoltaic related characteristics are verified than its components. Including the more moderately sized indirect to direct band gap, the higher electron mobilities than those of monolayer InSe, the hindrance of carrier recombination due to the staggered type‐II band alignment, and the stronger and red‐shifted optical harvesting abilities because of the band redistribution. In addition, further researches are conducted on the additional superior characteristics of such stacked InSe/Sb vdWH in 2D photovoltaic devices. Such as the red‐shifted photocurrent into the infrared light range, the superior photoelectric conversion efficiencies in the visible light region, and the higher photovoltaic quality factors including the photon responsivity
and external quantum efficiency
than its components and many other typical vdWHs. Therefore, we have not only proposed a InSe/Sb vdWH with superior performances and potential applications in photovoltaics, but the formation principles of the type‐II band alignment in the vdWH accompany with its promotion mechanisms on solar photovoltaics can provide powerful theoretical guidances for future experimental design and preparation of 2D high‐efficiency photovoltaic devices.
Carborane‐decorated siloles with highly efficient solid‐state emissions – what drives the photophysical properties?
Authors: Szathmári Balázs , Hessz Dóra , Zámbó Dániel , Bruhn Clemens , Pietschnig Rudolf , Udvardy Antal , Szabó Pál , Holczbauer Tamás , Balogh Marcell J. , Kelemen Zsolt
Published: January 2025

New hybrids were synthesised by linking carboranes and siloles, both of which are known as aggregation‐induced emission active units. Although most of the newly synthesised systems do not display notable quantum yield either in solution or in the aggregated state, they emit strongly in the solid‐state, and a quantum yield of up to 100% can be achieved. The tailorable quantum yield can be attributed to the packing of the molecules in the crystal lattice ruled by the carborane and phenyl moieties according to the SC‐XRD data. Our experimental results, complemented by density functional theory calculations, show that the silole moiety primarily influences the photophysical properties. At the same time, the carborane serves as a steric building block without direct responsibility for the aggregation‐induced emission property. The patterns of substituents can alter the absorption and emission properties.
35Cl NMR of Metal‐Organic Frameworks: What Can We Learn?
Authors: Zhang Wanli , Lucier Bryan E. G. , Willans Mathew J. , Huang Yining
Published: January 2025

Metal‐organic frameworks (MOFs) are a diverse class of hybrid organic‐inorganic materials with a wide range of applications. Chlorine often plays a crucial role in MOF structures; the local environment about Cl significantly affects material properties and applications. It is shown that direct characterization of Cl local environments within MOFs using 35Cl wideline solid‐state NMR (SSNMR) provides unique insights into the local electronic and chemical structure, including the Cl bonding mode. 35Cl SSNMR provides clear information regarding hydrogen bonding within MOFs and also yields direct evidence of phase transitions. There is a strong correlation linking 35Cl quadrupolar interaction parameters to local bond lengths and angles. It is also shown that 35Cl SSNMR of MOFs can be effective when paramagnetic centers are directly bound to Cl, greatly expanding the applicability of this approach. Density functional theory calculations of quadrupolar interaction parameters are in good agreement with experimental values, particularly when dispersion corrections are used for geometry optimization. This work highlights the broad potential of 35Cl SSNMR for investigating MOFs and invites further applications in the field.
Production of Uniform Electrospun 2‐Cyanopyridinium Salicylate – Polyvinyl Alcohol Nanofibersusing Cylindrical Bar Collector for Nonlinear Optical Applications
Authors: Manohor Prasad Kintali , Divagar S. , Srinivasan P.
Published: January 2025

The electrospinning technique was used to synthesize nanofibers of organic 2‐cynopyridinium salicylate (2‐CPSC) molecules embedded in polyvinyl alcohol (PVA) polymer using both a drum collector and an indigenously made parallel bar cylindrical collector unit. The microscopical analysis was performed for the preliminary morphological study of the collected nanofibers using both a drum collector and a parallel bar collector. Scanning electron microscopic (SEM) analysis confirmed the formation of smooth, clear, cylindrical shape, and highly homogenous 2‐CPSC – PVA nanofibers collected from the parallel bar collector unit compared to the drum collector, and these homogenous nanofibers were selected for further characterization. X‐ray diffraction (XRD) study demonstrates the preferred crystallographic orientation of organic 2‐CPSC molecules inside the host PVA polymer. The synthesized nanofibers were characterized using Fourier Transform Infrared (FTIR) Spectroscopy to confirm the presence of different molecular vibrations. Using ultraviolet‐visible (UV‐Vis) spectroscopic analysis, the complete transparency of the 2‐CPSC – PVA nanofiber throughout the visible region is observed, and from Tauc's plot, the obtained optical band gap energy (Eg) is 5.24 eV. The Z‐scan technique was employed to investigate the nonlinear absorption coefficient (β), nonlinear refractive index (n2), and third‐order nonlinear susceptibility (
).
Pharmacokinetics and Bioequivalence of 2 Products of Fluticasone Propionate Nasal Spray in Healthy Chinese Subjects
Authors: Wang Pengkai , Li Yuan , Xu Bing , Zhang Ping , Cui Chang , Li Xin
Published: January 2025

Fluticasone propionate nasal spray is widely regarded as a first‐line therapy for allergic rhinitis. To establish bioequivalence between the test and reference products of fluticasone propionate nasal spray, an open‐label, randomized, single‐dose, and 2‐sequence crossover study was conducted on 84 healthy Chinese subjects under fasting conditions to determine the pharmacokinetic bioequivalence of the 2 products. Following a single‐dose administration (200 µg) of fluticasone propionate nasal spray, pharmacokinetic parameters, including maximum plasma concentration, area under the concentration–time curve from administration to the last measurable concentration, and area under the concentration–time curve from administration to infinity, exhibited similarity between the 2 products, with 90% confidence intervals for the test/reference ratios falling within the bioequivalence range of 80%‐125%.
Dissociation of hydrogen and formation of water at the (010) and (111) surfaces of orthorhombic FeNbO4
Authors: Wang Xingyu , Santos-Carballal David , de Leeuw Nora
Published: January 2025

The orthorhombic structure of FeNbO4, where the Fe and Nb cations are distributed randomly over the octahedral 4c sites, has shown excellent promise as an anode material in solid oxide fuel cells. We have used DFT+U‐D2 calculations to explore the adsorption and dissociation of H2 molecules and the formation reaction of water at the (010) and (111) surfaces. Simulations of the surface properties confirmed that the bandgaps are significantly reduced compared to the bulk material. We found that the hydrogen molecule prefers to dissociate at the O bridge sites of the (010) and (111) surfaces, especially where these are coordinated to Fe cations, thereby forming two hydroxyl groups. We have investigated the water formation reaction and found that the energy barriers for migration of the H ions are generally lower for the Fe/Nb‐O sites than for the O‐O site. Overall, our simulations predict that after dissociation, the H atoms tend to remain stable in the form of Olayer‐H groups, whereas a larger barrier needs to be overcome to achieve the formation of water. Future work will focus on potential surface modifications to reduce further the barrier of migration of the dissociated H ions, especially from the oxygen bridge sites.
Using predictive models to identify kelp refuges in marine protected areas for management prioritization
Authors: Young Mary A. , Critchell Kay , Sams Michael A.
Published: January 2025

Kelp forests serve as the foundation for shallow marine ecosystems in many temperate areas of the world but are under threat from various stressors, including climate change. To better manage these ecosystems now and into the future, understanding the impacts of climate change and identifying potential refuges will help to prioritize management actions. In this study, we use a long‐term dataset of observations of kelp percentage cover for two dominant canopy‐forming species off the coast of Victoria, Australia: Ecklonia radiata and Phyllospora comosa. These observations were collected across three scuba sampling programs that extend from 1998 to 2019. We then associated those observations with habitat and environmental variables including depth, seafloor structure, wave climate, currents, temperature, and population connectivity in generalized additive mixed‐effects models and used these models to develop predictive maps of kelp cover across the Victorian marine protected areas (MPAs). These models were also used to project kelp coverage into the future by replacing wave climate and temperature with future projections (2090, Representative Concentration Pathways [RCPs] 4.5 and 8.5). Once the spatial predictions were compiled, we calculated percent cover change from 1998 to 2019, stability over the same period, and future predicted change in percent cover (2019–2090) to understand the dynamics for each species across the MPAs. We also used the current percentage cover, stability, and future percentage cover to develop a ranking system for classifying the maps into very unlikely refugia, unlikely refugia, neutral, potential refugia, and likely refugia. A management framework was then developed to use those refugia ranking values to inform management actions, and we applied this framework across three case studies: one at the scale of the MPA network and two at the scale of individual MPAs, one where management decisions were the same for both species, and one where the actions were species‐specific. This study shows how species distribution models, both contemporary and with future projections, can help to identify potential refugia areas that can be used to prioritize management decisions and future‐proof restoration actions.
Exercise‐induced dynamic mitral regurgitation is associated with outcomes in patients with ischaemic cardiomyopathy
Authors: Spieker Maximilian , Sidabras Jonas , Lagarden Hannah , Christian Lucas , Günther Niklas , Angendohr Stephan , Bejinariu Alexandru , Schulze P. Christian , Pfister Roman , Öztürk Can , Westenfeld Ralf , Horn Patrick , Polzin Amin , Kelm Malte , Rana Obaida
Published: January 2025

Aims

Ischaemic mitral regurgitation (MR) is a dynamic condition influenced by global and regional left ventricular remodelling as well as mitral valvular deformation. Exercise testing plays a substantial role in assessing the haemodynamic relevance of MR and is recommended by current guidelines. We aimed to assess the prevalence, haemodynamic consequences, and prognostic impact of dynamic MR using isometric handgrip exercise.

Methods and results

Heart failure patients with ischaemic cardiomyopathy and at least mild MR who underwent handgrip echocardiography at the University Hospital Duesseldorf between January 2018 and September 2021 were enrolled. Patients were followed‐up for 1 year to assess a combined endpoint including all‐cause mortality, heart failure hospitalization, mitral valve surgery/interventions, ventricular assist device implantation and heart transplantation. One hundred thirty‐three patients with ischaemic cardiomyopathy were included (age 75 ± 10 years; 21% female; LVEF 35 ± 9%). At rest, 70 patients (53%) presented with mild MR, 54 patients had moderate MR (41%), and 9 patients (7%) showed severe MR. Twenty‐five patients (20%) with non‐severe MR at rest, developed severe MR during handgrip exercise. Patients with dynamic MR had larger left atrial dimensions, increased wall motion score index and larger tenting area at rest. Multivariate analysis identified MR severity during exercise [HR 1.998 (1.367–2.938)] and exercise TAPSE [HR 0.913 (0.853–0.973)] as predictors of the combined endpoint.

Conclusions

The haemodynamic changes provoked by isometric exercise unmasked dynamic severe MR in a significant number of patients with non‐severe MR at rest. These data may have implications for therapeutic decision‐making in symptomatic patients with non‐severe MR at rest.
Enabling icIEF Peak Identification of AAV Capsid Proteins by Fractionation on MauriceFlex and Subsequent Analysis by LC–MS
Authors: McElroy Will , Huang Sisi , He Xiaoping , Zhou Cheng , Heger Christopher D. , Powers Thomas W. , Anderson Melissa M. , Sloan Courtney , Lerch Thomas F.
Published: January 2025

A significant limitation of imaged capillary electric focusing (icIEF) is the inability to identify and characterize specific species in the electropherogram. This has led to the development of complementary ion‐exchange chromatography (IEX)‐based methods that are amenable to either fraction collection and subsequent characterization or online IEX coupled to mass spectrometry. To overcome this limitation while maintaining the use of icIEF, novel approaches, including an icIEF separation and fractionation technology (MauriceFlex, ProteinSimple), have been developed. This approach enables the fractionation of various icIEF peaks, which can then be characterized by mass spectrometry to confirm the identity of the separated charged species. Herein, the MauriceFlex technology was applied to adeno‐associated viral (AAV) gene therapy products, which contain a DNA transgene packaged into a protein capsid and have shown tremendous therapeutic potential in recent years. Utilizing the MauriceFlex system, we developed an approach for the separation of charged species from AAV capsid viral proteins (VP) by icIEF and subsequent characterization by liquid chromatography and mass spectrometry (LC–MS). When applying the same sample preparation, charge profiles of AAV capsid proteins on the MauriceFlex instrument were demonstrated to be consistent with those from the original Maurice platform, the industrial gold standard. Optimization of the VP icIEF fractionation method required the development of a method for low concentration samples, optimization of mobilization conditions, enhancement of fraction recovery, and maintenance of protein stability post fractionation. Herein, we were able to successfully collect charge‐separated VP fraction samples and subsequently analyze them by MS analysis. In addition, a workflow for AAV capsid protein characterization based on icIEF separation and fractionation coupled with downstream LC–MS has been established for the confirmation of VP identity and additional characterization of capsid protein heterogeneity.
Synthesis and Evaluation of PCL/Chitosan/CQD‐Fe Magnetic Nanocomposite for Wound Healing: Emphasis on Gene Expression
Authors: Abed Elham Maghareh , Yazdian Fatemeh , Sepahi Abbas Akhavan , Rasekh Behnam
Published: January 2025

The development of an effective and rapid method for healing the skin is of crucial importance. In this study, we prepared a porous scaffold made of polycaprolactone (PCL) and carbon quantum dots (CQDs), Fe, and Chitosan (Cs) as the scaffold core to cover the skin. Then evaluated antibacterial, biocompatibility, and wound healing properties as well as the expression of genes effective in wound healing. The PCL/Cs/CQD‐Fe scaffold was synthesized via electrospinning and was evaluated of morphology, functional groups, and structure through Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), and x‐ray diffraction (XRD). The viability of the L929 fibroblast stem cells was obtained. The antibacterial effect, biocompatibility, and wound healing efficiency of the scaffold were investigated through minimum inhibitory concentration (MIC), (3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide (MTT), and tissue analysis. The relative expression of genes platelet‐derived growth factor (PDGF), transforming growth factor beta (TGF‐β), and matrix metalloproteinase‐1 (MMP1) was assessed through RT‐PCR. The results of SEM showed the successful integration of the PCL scaffold with CQD‐Fe and Cs. The mean size of PCL/Cs/CQD‐Fe nanocomposite was in the range of 0.135–32.6 nm. The results of FTIR showed the formation of a link between CQD nanoparticles and Fe. The vibrating‐sample magnetometer (VSM) proved the super para magnetism of the CQD‐Fe magnetic nanoparticles (0.38 emu/g). The MIC of Cs/CQD‐Fe against Staphylococcus aureus and Escherichia coli bacteria was 0.08 and 0.04 µg/mL, respectively. The mean expression of genes TGF‐β and PDGF in the nanocomposite group were 0.05 and 0.015 on day 5 and 0.18 and 0.34 on day 15 and significantly increased after 15 days, whereas the mean expression of MMP1 in the nanocomposite group was 0.63 on day 5 and 0.12 on day 15 and significantly decreased after 15 days. According to the histological analysis, the thickest layer on Day 15 pertained to the nanocomposite group. Our findings indicated that PCL/Cs/CQD‐Fe can improve skin regeneration due to its antibacterial effect, biocompatibility, and non‐toxicity. This biocompatible nanocomposite is a scaffold that can be used for covering the skin.
A Blueprint for Building Resilience and Food Security in MENA and SSA Drylands: Diversifying Agriculture With Neglected and Underutilized Species
Authors: Devkota Krishna Prasad , Devkota Mina , Mabhaudhi Tafadzwanashe , Nangia Vinay , Attaher Samar , Boroto Ruhiza Jean , Timsina Jagadish , Siddique Kadambot H. M.
Published: January 2025

Drylands, encompassing 41% of global land and supporting over 2 billion people, face significant challenges, including water scarcity, extreme temperatures, and soil degradation. Dryland spans vast areas of Middle East and North Africa (MENA) and Sub‐Sahara Africa (SSA) regions and poses a threat to food security and resilience. This study examines the potential of neglected and underutilized species (NUS) to improve dryland food and nutrition security, focusing on their agronomic performance, water productivity, economic viability, and nutritional benefits. Using long‐term data from FAOSTAT, USDA Food Data Central, and peer‐reviewed literature, we analyzed trends in the cultivation, yield, and nutritional contributions of 26 NUS across 22 countries in the MENA region comparing them with major staples—rice, wheat, and maize. Between 1961 and 2022, NUS crop areas in MENA fluctuated, decreasing by 7.0% since 2018 to 21.17 Mha. Despite this, NUS demonstrated superior water productivity—up to 30% higher than major cereals. For instance, sorghum and cowpea achieved 2.5 kg/m3 compared to maize (0.83 kg/m3) and wheat (0.91 kg/m3) and exhibited strong heat tolerance, withstanding temperatures of up to 42°C and 38°C, respectively. Despite a negative trade balance, NUS significantly contributed to dietary calories, surpassing wheat. A field experiment in Merchouch, Morocco, confirmed that NUS offered a higher economic value per unit than wheat, and outperformed conventional crops across key indicators. Integrating NUS into dryland farming systems can enhance food security, sustainability, and resilience to climate change. Advancing NUS requires breeding programs, tailored good agricultural practices, value addition and market linkage, supportive policies, and farmer education. Collaborative efforts among international organizations, governments, and civil society are crucial to mainstreaming NUS in agrifood systems and contributing to the diversity, sustainability, and resilience of dryland farming systems in MENA and SSA regions.
Formulation and Characterization of Multi‐Source Edible Oils From Groundnut and African Walnuts Oils and Their Effect on Some Biochemical Parameters of High Fat Diet Induced Obese Wistar Rats
Authors: Douky Wendy Audrey Etongue , Ufuan Achidi Aduni , Djikeng Fabrice Tonfack , Sylvia Ninying Veshe‐Teh Zemoh , Djikeng Flavie Tonkeu , Womeni Hilaire Macaire
Published: January 2025

This study aimed at evaluating the effect of multi‐source edible oils from groundnut and African walnut oils in the management of obesity in high fat diet induced‐obese Wistar rats. Groundnut oil (GO), African walnut oil (WO), and their 50:50 and 60:40 blends (GO:WO) were used and tested for their quality. For the in vivo part, 42 albino Wistar rats were used. They were divided into 7 groups containing 6 rats each. Group 1 received the normal diet and groups 2 to 7 the high‐fat diet for 60 days. Group 3 was treated with orlistat, and groups 4–7 with oils for 28 days. The rats were sacrificed and the sera prepared from the blood which were used for biochemical analyses (lipid profile and serum enzymes). Results showed that the oils used had good quality. The oils significantly (p < 0.05) decreased the serum lipids (except for HDL which increased), total cholesterol/HDL ratios, and the atherogenic index. Aspartate aminotransferase (ASP) and creatinine were significantly decreased (p < 0.05) in treated and normal groups. For alanine aminotransferase (ALT) levels, the normal group and those treated with orlistat and GO presented the lowest (p < 0.05) concentrations. GO, WO, and their blends can be recommended as food ingredient for obese patients.