bluuebunny/crossref_metadata_2025 huggingface dataset:
Fine‐tuning coordination from WO to WN in graphene gel based single‐atom W for hydrogenation of p‐chloronitrobenzene
Authors: Cai An , Zhang Qicheng , Hou Fang , Li Guozhu , Xi Shibo , Fan Xiaobin , Peng Wenchao , Li Yang
Published: February 2025

The rational design of single‐atom catalysts (SACs) with controllable coordination environments is indispensable for various target reactions. It is still a challenge due to the difficulty in understanding atomic behavior specifically in complex synthetic processes. Notably, such deep research and structure–activity relationship of tungsten (W) SACs are still unclear because of its variable oxidation states and challenging synthesis. Herein, W single atoms anchored in three‐dimensional N‐doped graphene gel are synthesized through the combined strategy of spatial confinement and coordination design, dispensing with post‐treatment. Systematic research on structural evolution under various synthetic conditions is conducted. The investigation is put forward to uncover the structure–activity relationship toward chemoselective hydrogenation of p‐chloronitrobenzene. The relatively abundant active sites, WN/C coordination environment, absence of WO, and unique cross‐linking structure promote the reaction synergistically. The experimental results and theoretical calculations verify that the most efficient specific WN2C2‐E configuration addresses the trade‐off problem among activity, selectivity, and stability.
Durable Metal‐Organic Frameworks by Covalent Hybridization with Polyurethane and Polyallophanate
Authors: Anan Shizuka , Sada Kazuki , Kokado Kenta
Published: February 2025

Metal‐organic frameworks (MOFs) are expected for have a multitude of applications due to their high porosity, crystallinity, and designability. However, the mechanical properties of MOFs are brittle due to the porosity and the weak coordination bond between the metal ions and the organic ligands. A method for enhancing the mechanical properties of MOFs while maintaining high porosity is anticipated to facilitate long‐term, stable utilization. In the present work, single crystals of MOFs are combined with polyurethanes inside pores of crystal using the crystal component‐linking method. Guest molecules of diisocyanates are introduced into the pores of MOFs composed of organic ligands with hydroxy groups, and the organic ligands are linked by the guest molecules via urethane bonds. The excess diisocyanates yielded allophanates, which function as crosslinking points, thereby forming polymer networks within the MOFs. The compressive fracture strength of MOFs combined with polyurethane and allophanate networks is observed to be approximately thirty times greater than that of MOFs without polymer networks. The covalent combination of rigid and fragile MOFs with flexible polymer networks is a promising approach for the improvement of the mechanical properties of MOFs.
Dentition of the Mugharet El'Aliya Fossil Human Maxilla, Morocco
Authors: Röding Carolin , El‐Zaatari Sireen , Ramirez Rozzi Fernando V. , Stringer Chris , Burgess M. Loring , Lacruz Rodrigo S. , Harvati Katerina
Published: February 2025

Objective

This study follows up on our recent morphological analysis of the juvenile maxilla from Mugharet el'Aliya, Morocco. Although this specimen shows a reportedly archaic morphology, likely due to its large size, 3D shape analyses indicated affinities with early Homo sapiens. Here, we conducted an in‐depth comparative investigation of the associated dentition to further clarify this individual's phylogenetic and taxonomic affinities.

Materials and Methods

Our analyses were based on three kinds of data: (a) external crown dimensions and non‐metric features, analyzed via summary statistics; (b) CT scan data enabling the study of internal structures (enamel‐dentine junction) via geometric morphometrics; and (c) high‐resolution replicas of the external surface of the upper canine enabling the study of perikymata numbers via probability functions. The comparative samples included Middle Pleistocene (Chibanian) Europeans and Africans, Neanderthals, and early and later H. sapiens.

Results

Mugharet el'Aliya showed the greatest similarities in external and internal tooth morphology with early and later H. sapiens. Perikymata counts cluster the upper canine with H. sapiens. However, its canine and fourth premolar are megadont at a level generally atypical for H. sapiens.

Discussion

Our analyses of the dentition of the Mugharet el'Aliya individual support our previous findings on the morphological analysis of the maxilla, placing this fossil closest to H. sapiens. Our study further strengthens the evidence connecting fossils from the North African Aterian to those from Western Asia, especially Qafzeh. We also provide the first comparative analysis of a permanent upper canine from the Aterian fossil record.
SCD‐plus features and AD biomarkers in cognitively unimpaired samples: A meta‐analytic approach for nine cohort studies
Authors: Kuhn Elizabeth , Klinger Hannah M. , Amariglio Rebecca E. , Wagner Michael , Jessen Frank , Düzel Emrah , Heneka Michael T. , Chételat Gael , Rentz Dorene M. , Sperling Reisa A. , Ebenau Jarith L. , Butterbrod Elke , Van Der Flier Wiesje M. , Sikkes Sietske A. M. , Teunnissen Charlotte E. , Van Harten Argonde C. , Van De Giessen Elsmarieke M. , Rami Lorena , Tort Adria , Sánchez Benavides Gonzalo , Gifford Katherine A. , Van Hulle Carol , Buckley Rachel F. ,   Alzheimer's Disease Neuroimaging Initiative,   Australian Imaging Biomarkers and Lifestyle flagship study of ageing, A4 Study Team,   DELCODE Study,   Harvard Aging Brain Study
Published: February 2025

INTRODUCTION

Specific features of subjective cognitive decline (SCD‐plus) have been proposed to indicate an increased risk of preclinical Alzheimer's disease (AD). However, few studies have examined how these features relate to AD biomarkers in cognitively unimpaired (CU) older adults.

METHODS

Meta‐analyses were performed using cross‐sectional data from nine cohorts (n = 7219, mean age (SD): 71.17 (5.9), 56.5% female) to determine associations of SCD‐plus features with positron emission tomography (PET)– or cerebrospinal fluid (CSF)–derived amyloid beta (Aβ) and tau biomarkers.

RESULTS

Participants with preclinical AD (community‐based only) were more likely to fulfill SCD‐plus features. The presence of self‐reported memory decline, associated concern/worry, and a higher number of fulfilled features were all associated with high Aβ levels. Only the latter was associated with abnormal tau.

DISCUSSION

Simultaneous endorsement of multiple SCD‐plus features is a robust indicator of abnormal AD biomarkers in CU older adults, whereas isolated SCD features seem only sensitive to elevated Aβ, supporting their value as early behavioral markers of preclinical AD.

Highlights

About two‐tenths of our sample had abnormal amyloid beta (Aβ) levels with evidence of subjective cognitive decline (SCD).

Preclinical AD subsamples (community‐based) had a higher percentage of participants meeting SCD‐plus features. Self‐reported memory decline and concern/worry were the sole features associated with high Aβ, but not tau, burden.

A higher number of fulfilled SCD‐plus features are linked to high Aβ and tau burden.

Use of multiple SCD‐plus features may help identify early stages of biological AD.
Regional Cerebral Atrophy Contributes to Personalized Survival Prediction in Amyotrophic Lateral Sclerosis: A Multicentre, Machine Learning, Deformation‐Based Morphometry Study
Authors: Lajoie Isabelle ,   Canadian ALS Neuroimaging Consortium (CALSNIC), Kalra Sanjay , Dadar Mahsa
Published: February 2025

Objective

Accurate personalized survival prediction in amyotrophic lateral sclerosis is essential for effective patient care planning. This study investigates whether grey and white matter changes measured by magnetic resonance imaging can improve individual survival predictions.

Methods

We analyzed data from 178 patients with amyotrophic lateral sclerosis and 166 healthy controls in the Canadian Amyotrophic Lateral Sclerosis Neuroimaging Consortium study. A voxel‐wise linear mixed‐effects model assessed disease‐related and survival‐related atrophy detected through deformation‐based morphometry, controlling for age, sex, and scanner variations. Additional linear mixed‐effects models explored associations between regional imaging and clinical measurements, and their associations with time to the composite outcome of death, tracheostomy, or permanent assisted ventilation. We evaluated whether incorporating imaging features alongside clinical data could improve the performance of an individual survival distribution model.

Results

Deformation‐based morphometry uncovered distinct voxel‐wise atrophy patterns linked to disease progression and survival, with many of these regional atrophies significantly associated with clinical manifestations of the disease. By integrating regional imaging features with clinical data, we observed a substantial enhancement in the performance of survival models across key metrics. Our analysis identified specific brain regions, such as the corpus callosum, rostral middle frontal gyrus, and thalamus, where atrophy predicted an increased risk of mortality.

Interpretation

This study suggests that brain atrophy patterns measured by deformation‐based morphometry provide valuable insights beyond clinical assessments for prognosis. It offers a more comprehensive approach to prognosis and highlights brain regions involved in disease progression and survival, potentially leading to a better understanding of amyotrophic lateral sclerosis. ANN NEUROL 2025
Modulating Adsorption Behavior by Single‐site Pt on RuO2 for Efficient Electrosynthesis of Glycolic Acid from Plastic Wastes
Authors: Chen Yong , Liu Fulai , Zhou Jingtao , Gao Xutao , Shi Rui , Guo Zhengxiao , Tse Edmund C. M.
Published: February 2025

Electrochemical upcycling of polyethylene terephthalate (PET) wastes into valuable glycolic acid (GA) is an ideal solution for resource utilization. However, simultaneously achieving high activity and selectivity remains challenging due to the over‐oxidation and C‐C cleavage during ethylene glycol (EG) oxidation in PET hydrolysate. Herein, we develop an atomically isolated Pt on RuO2 (Pt1/RuO2) catalyst composed of high‐density Pt‐Ru interfaces that ensure single‐site adsorption of EG, enrich surface *OH coverage and weaken *CO−CH2OH intermediate adsorption, thereby synergistically promoting GA generation. Specifically, Pt1/RuO2 delivers a remarkable mass activity of 8.09 A/mgPt, as well as a high GA Faradaic efficiency (95.3%) and selectivity (96.9%). Under membrane electrode assembly conditions, Pt1/RuO2 realizes a stable electrolysis over 500 h at 6 A with a GA yield rate of 4.06 g h‐1. In‐depth theoretical and in situ spectroscopic investigations reveal the synergy between isolated Pt and oxophilic RuO2 plays a crucial role in high‐efficiency EG‐to‐GA conversion. This study offers valuable insights for the rational design of advanced catalysts for GA synthesis from PET wastes via a single‐site doped bimetallic strategy.
Promoting Li+‐Solvents Desolvation by Engineering Nickel Single Atoms into Graphene Membrane toward Fast Sulfur Redox Kinetics
Authors: He Songjie , Yang Juan , Liu Zhibin , Liu Siyu , Yu Jiayi , Qiu Jieshan
Published: February 2025

Lithium‐sulfur (Li‐S) batteries featuring high energy density are expected to be next‐generation energy storage devices, but are severely impeded by the suppressive Li+‐solvents desolvation process at the electrode/electrolyte interface. Herein, a novel electrochemical in‐situ doping coupled with self‐assembly strategy is proposed to fabricate the graphene membrane anchored by Ni single atoms (Ni‐SA‐G), aimed at promoting the dissociation kinetics of Li+‐solvents complex by combining electrocatalysis and nanochannel sieving effect. Theoretical simulation and in‐situ Raman spectroscopy characterizations revealed that the Ni‐O5 configuration within the Ni‐SA‐G membrane is capable of lowering the Li+‐solvent dissociation energy barrier and promoting free Li+ migration, thereby delivering the fast sulfur redox kinetics. In addition, taking advantage of the Ni‐SA‐G membrane with a special transport channel, the large‐sized solvent molecules and polysulfides were sieved and confined to a great degree. As a result, the Li‐S batteries with the Ni‐SA‐G as cathode front‐faces exhibit a high capacity of 1169 mAh g−1 with a good rate performance and outstanding long‐term cycling stability, where a capacity decay of only 0.024% per cycle after 700 cycles can be achieved. Furthermore, the cell with a sulfur loading of 4.78 mg cm−2 delivers a high areal capacity of 4.0 mAh cm−2 at 0.2 C.
Stefan‐Boltzmann Water Catalyzed Propane Dehydrogenation
Authors: Ding Xue , Zheng Zichan , Liu Chengyuan , Sun Junchuan , Zhang Yongcai , Huang Chen , Tu Wenguang , Zhao Long , Hu Zhixin , Zou Zhigang , Wang Lu
Published: February 2025

The traditional wisdom of utilizing water in practical olefin synthesis has been viewed as a means to reduce alkane partial pressure and assist in coke removal. However, under such harsh reaction conditions, the potential catalytic role of the water molecule remains unclear. This study explores the intriguing concept that the water molecule, through the selective excitation of molecular vibrations and collisions induced by thermal energy and thermal radiation, could act as a catalyst in homogeneous gaseous propane dehydrogenation. This occurs via the generation of the OH• radicals, resulting in an olefin yield of 37.93%, a single pass propane conversion of 51.14%, and an excellent stability of more than 2000 hours.
A Druglike Ferrostatin‐1 Analogue as a Ferroptosis Inhibitor and Photoluminescent Indicator
Authors: Yan Jiangkun , Bao Luo , Liang Huicong , Zhao Li , Liu Ming , Kong Lingxiu , Fan Xuejing , Liang Chunhui , Liu Tongtong , Han Xinyu , Wang Kangnan , Shen Chuanbin , Sun Wanyang , Zhou Xin , Chu Bo , McGlinchey Michael , Xu Ximing , Qiu Xue , Wang Yong
Published: February 2025

Redox‐based diagnostic and therapeutic applications have long suffered from a shortage of suitable drugs and probes of high specificity. In the context of anti‐ferroptosis research for neurological diseases, the inaccessibility of a blood‐brain barrier permeable (BBB) small molecular ferroptosis inhibitor, and the lack of specific ferroptosis probes seriously impeded a deeper understanding of the mechanism of ferroptosis and the development of clinically applicable drugs. We here report a novel 1,3,4‑thiadiazole‐functionalized drug‐like ferrostatin analogue entitled Ferfluor‐1 with superior anti‐ferroptosis potency, favorable BBB permeability and in vivo activity against stroke and Parkinson’s disease. Moreover, the exclusive pseudo excited‐state intramolecular proton‐transfer (ESIPT) property of Ferfluor‐1 via a long‐distance hydrogen‐bonding network facilitated it as the first sensitive ratiometric photoluminescent probe to detect phospholipid hydroperoxides and a specific indicator for the fluctuation of ferroptosis. These unprecedented advantages not only engendered Ferfluor‐1 as a potential tool for ferroptosis‐related diagnostic and therapeutic applications in the central nervous system, but also paved the way to developing new theragnostic agents for precision redox detection and regulation.
Stabilizing Lattice Oxygen to Enable Durable MnO2 Electrocatalyst for Simultaneous Acidic Hydrogen Production and Biomass Valorization
Authors: Song Yingjie , Qian Jialong , Li Shengnan , Zhao Ziling , Cheng Hongwu , Zou Kang , Han Zishan , Li Zhenhua , Li Hao , Zhou Hua , Shao Mingfei
Published: February 2025

Understanding and steering the stability of earth‐abundant electrocatalysts in acidic medium is essential for proton exchange membrane (PEM) water electrolyzer. Manganese oxide (MnO2) is one of the promising candidates for acidic oxygen evolution reaction (OER), but it still suffers from the overoxidation and the underlying mechanism remains elusive. Here, we observed that lattice oxygen was involved in the OER process on γ‐MnO2 via Mars‐van‐Krevelen mechanism. Combined with theoretical calculation, we revealed that the release of lattice oxygen lowers the energy barrier of Mn dissolution and compromises the electrode durability. Based on this finding, we propose a strategy to efficiently stabilize lattice oxygen and suppress Mn overoxidation by replacing OER with glucose oxidation to formic acid, which follows a Langmuir‐Hinshelwood mechanism. As a result, the durability of γ‐MnO2 was enhanced by 1100 times, enabling long stability up to 960 hours. Moreover, we demonstrated a production rate of 487.1 mmol h−1 for formic acid and 16.7 L h−1 for H2 at 40 A in a PEM electrolyzer, providing a sustainable and scalable route for converting water and biomass into valuable chemicals and fuels.
Enabling Solid‐Electrolyte Interphase Formation Prior to Water Reduction in Aqueous Zinc Batteries by Mild Protic Chemistry
Authors: Chen Taiqiang , Wang Yunfei , Li Xin , Yuan Tao , Pang Yuepeng , Zheng Shiyou
Published: February 2025

Challenges like hydrogen evolution reaction (HER) and dendrite formation on zinc anodes hinder the practical application of aqueous zinc batteries (AZBs), primarily due to the lack of an exceptional passivating solid‐electrolyte interphase (SEI). To effectively prevent water decomposition, it is essential to in‐situ construct SEI prior to water reduction. This study shifts the focus from aprotic to protic SEI chemistry and predicts reduction potentials of mild protic compounds using thermodynamics. Based on this insight, mild protic 2‐mercapto‐1‐methylimidazole (MMI) is introduced and found to be reduced prior to water at higher electrode potentials, as MMI exhibits slightly higher proton activity than water due to its thiol group. The reduction of MMI produces isothiocyanate species via a proposed electrocatalytic ring cleavage mechanism, which deposit on zinc anodes to form an SEI predominantly composed of organic compounds supplemented with Zn(OH)2. Benefiting from the unique advantage of preferential reduction before water, the MMI‐derived SEI exhibits a superior passivating effect, as evidenced by a two‐order‐of‐magnitude reduction in corrosion current of zinc anodes from 1170 μA cm‐2 to 13.6 μA cm‐2. The SEI effectively suppresses HER, and ensures dendrite‐free zinc deposition, leading to high reversible zinc anodes with exceptional electrochemical performances.
Constructing Dense Morphology of Sn with High Reversibility under High Areal‐capacity for Anode‐Free Tin Batteries
Authors: Zhang Fengyi , Zhang Xi , Shu Yu , Xiao Hongjie , Wang Qiong , Guo Qiang , Wang Yonggang , Huang Jianhang , Xia Yongyao
Published: February 2025

Sn electrode possesses high reversibility, redox kinetics and corrosion resistance, as well as non‐toxic and environmental compatibility, which is competitive candidate for aqueous batteries. However, due to huge size of deposition particles and “dead Sn”, it is a great challenge to obtain high areal‐capacity (> 5 mAh cm−2) and high coulombic efficiency (> 99%) simultaneously. Here, we demonstrate a highly reversible Sn redox electrochemistry with high areal‐capacity enabled by thiourea additive. Systematical investigations reveal the participation of thiourea molecules in the electrical double layer, reducing exchange current density and suppressing rampant two‐dimensional diffusion. As a result, flat and dense scale‐like deposition Sn morphology is obtained, which enables high cycle stability with high areal‐capacity of 10 mAh cm−2 for symmetrical cell with lean electrolyte (25 μL cm−2), and delivering a high average coulombic efficiency of 99.85% with practical high 5 mAh cm−2 area‐capacity for asymmetrical cell. More importantly, anode‐free Organic||Sn battery is developed, and 62% capacity retention can be obtained after 570 cycles.
Aqueous Zinc‐Ion Batteries with Boosted Stability and Kinetics Under a Wide Temperature Range
Authors: Zhang Lei , Han Yu , Geng Yaheng , Zhang Hui , Liu Hongguang , He Yan , Yan Zichao , Zhu Zhiqiang
Published: February 2025

Sustainable aqueous zinc ion batteries (AZIBs) necessitate a wide operational temperature range to ensure practicability, yet achieving this often compromises either reaction kinetics at low temperatures or cycling stability at high temperatures. Here we present an electrolyte design that balances this trade‐off, enhancing the stability and kinetics of AZIBs across −60 to 60 °C. Our approach incorporates silk fibroin as a multifunctional additive into ZnCl2‐based “water‐in‐salt” electrolyte, which modifies both electrolyte structure and electrode interphase. Specifically, Zn||Zn half‐cells with this electrolyte realize low hysteresis (180 mV at 1 mA cm–2) at −60 °C, and stable operation (200 hours at 2 mA cm–2) at 60 °C. This electrolyte is compatible with both inorganic and organic cathode materials. Remarkably, an ampere‐hour‐level Zn||V2O5·nH2O pouch cell with this electrolyte achieves an energy density of ∼72W h L–1 with minimal capacity decay after 50 cycles at 0.5 A g–1. Furthermore, the pouch cell stably cycles across −60 to 60 °C. This strategy provides a powerful solution to the challenges of aqueous metal‐ion batteries at extreme temperatures.
Sequence Similarity Network Guided Discovery of a Dehydrogenase for Asymmetric Carbonyl Dehydrogenation
Authors: Hu Yujing , Chen Jie , Qi Shaofang , Wang Hui , Zhu Zhaoxuan , Peng Yongzhen , Wang Wenjing , Huang Guixiang , Fang Zheng , Ye Yuxuan , Wang Zhiguo , Guo Kai
Published: February 2025

Carbonyl dehydrogenation is one of the most valuable transformations in modern synthetic chemistry. Compared to traditional chemical synthesis methods, enzymatic dehydrogenation offers a greener and more selective alternative. However, except for a few rare natural dehydrogenases for desaturation, current enzymatic methods predominantly rely on enzyme’s promiscuity, which often suffer from lower efficiency and limited reaction controllability. Herein, we employed sequence similarity networks to mine natural dehydrogenases from a vast array of sequences with potential dehydrogenation activity. This approach led to the discovery of an uncharacterized FAD‐dependent enzyme capable of efficiently performing the desymmetrizing desaturation of cyclohexanones, thereby generating diverse cyclohexenones bearing remote γ‐quaternary stereocenters. The current method has enhanced the turnover frequency (TOF) by approximately 178‐fold compared to the best existing biocatalytic strategies and displayed almost no overoxidation reactions. Through a combination of experimental assays and computational studies, we elucidated that this enzyme enhances its dehydrogenation capability via an unconventional proton relay system, absent in previously reported enzyme’s promiscuity systems. Additionally, this streamlined enzymatic process demonstrated scalability to gram‐scale synthesis with maintained efficiency and selectivity, offering robust and sustainable alternatives for the synthesis of chiral cyclohexenones with high optical purity.
From Holodirected to Hemidirected Coordination Activated by Oxygenation Strategy: A Facile Route to Long Wave Infrared Birefringent Crystal
Authors: Li Xin-Yang , Cheng Xiyue , Hu Chun-Li , Li Bing-Xuan , Zhou Zhengyang , Zhang Jian-Han , Deng Shuiquan , Mao Jiang-Gao , Kong Fang
Published: February 2025

Long wave infrared (LWIR) birefringent crystals are essential for infrared optical applications but such materials are rarely reported due to the requirements of large birefringence and wide infrared transmission range. This study proposes a facile route to create new LWIR birefringent crystal by oxygenation strategy in halides with cations containing lone pair electrons. Given the tendency of such cations to form holodirected geometry, a divalent oxygen was introduced to substitute the monovalent halogen to decrease the coordination number and activate the lone pair electrons. Our efforts in Rb+‐Sb3+‐Cl‐ system result three new structures, namely, Rb13Sb8Cl37, Rb3Sb2OCl7 and Rb2Sb2OCl6. The holodirected SbCl6 in Rb13Sb8Cl37 has been successfully translated to hemidirected SbOCl4 in Rb3Sb2OCl7 and Rb2Sb2OCl6, which are the first examples in alkali metal antimony(III) oxyhalides. The birefringence of Rb2Sb2OCl6 reached to 0.191@550 nm, which is 11.2 times that of Rb13Sb8Cl37 (0.017@550 nm). Large‐sized crystal of Rb2Sb2OCl6 have been successfully grown (6×6×2 mm3). It can exhibit good transmission performance in the range of 0.4‐13.5 μm, indicating its potential as a promising LWIR birefringent crystal. Our research not only opens up a new material system—alkali metal antimony(III) oxyhalides, but also provides a new strategy to create LWIR birefringent crystals.
Exploring of Antidepressant Components and Mechanisms of Zhizichi Decoction: Integration of Serum Pharmacochemistry, Network Pharmacology and Anti‐inflammatory Analysis Verification
Authors: Chai Chuan , Jin Bo , Bi Jinghan , Cui Yuhan , Cui Xiaobing , Shan Chenxiao , Yu Sheng , Wen Hongmei
Published: February 2025

Using LC–MS to screen and analyse the characteristics of components and biological systems is a new approach to study the pharmacological substance basis of traditional Chinese medicine, which has strong novelty in analytical science. This study analyses the antidepressant material basis of Zhizichi decoction through the integration strategy of serum pharmacochemistry, network pharmacology and immunoreactivity verification, which helps in overcoming the limitations of TCM research and provided a new perspective and approach for studying the components of ZZCD. First of all, blood from SD rats was collected before and after Zhizichi decoction administration initially. The migration constituents in the serum were then analysed using ultra‐high performance liquid chromatography‐Q‐TOF‐MS/MS. By integrating the TCMSP databases with the serum pharmacochemistry results, we constructed the ‘ingredients–targets–pathways’ network and the protein–protein interaction network for Zhizichi decoction's depression‐relieving. Finally, the inhibitory effects of Zhizichi decoction and active ingredient groups comprised of pharmacodynamic components identified in prior network pharmacology study on IL‐1β, IL‐6 and TNF‐α were measured through an inflammatory cytokines experiments. From the serum pharmacochemistry study, 146 migration constituents in serum and their attribution were hypothesized and characterized. They were identified as 18 prototype components and 128 metabolites, of which 121 were Phase I and 7 were Phase II metabolites. The Zhizichi decoction pharmacology network illustrated the relationships of the 20 definitive ingredients, 85 potential targets and 21 signalling pathways in connection with the depression. The targets predicted by pharmacology and protein–protein interaction network were reported to be associated with neuroinflammation, which suggested that further anti‐inflammatory experiment was required. For the anti‐inflammatory effect of AIGs 1 composed of 14 pharmacodynamic components was basically equivalent to that of whole ZZCD recipe, AIG 1 was hypothesized to be the critical pharmacodynamic components to inhibit inflammatory factors and defined as the antidepressant components’ of Zhizichi decoction, providing a scientific foundation for the pursuit of potential new drugs for depression treatments.
Lanthanum(III) Coordination Polymer Decorated With 2,1,3‐Benzoxadiazole Units for Sensitive Luminescent Recognition of Sulfate Anion
Authors: Dudko Evgeny R. , Pavlov Dmitry I. , Ryadun Alexey A. , Guselnikova Tatiana Y. , Fedin Vladimir P. , Yu Xiaolin , Potapov Andrei S.
Published: February 2025

One‐dimensional coordination polymer La‐CP, {[La(H2O)2(HLO) (LO)]·H2O}n containing a new luminescent ligand 4,7‐di(4‐carboxypyrazol‐1‐yl)‐2,1,3‐benzoxadiazole (H2LO) was synthesized. Upon excitation at 400 nm, the compound shows a strong emission with the maximum at 550 nm with high photoluminescence quantum yield of 43%. La‐CP demonstrates sensing properties toward aluminum and gallium cations, as well as dihydrogen phosphate and sulfate anions through the emission enhancement response. The limits of detection were 0.42, 0.70, 0.37, and 0.40 μM, respectively. La‐CP is the first example of a sensor for sulfate anion among all types of coordination polymers. The uptake of the analytes under the sensing conditions was evaluated, and a strong absorption enhancement as a result of such uptake was proposed as a probable emission response mechanism.
Acrylamide‐Sodium Vinyl Sulfonate Copolymers as Scale Inhibitor: Influence of Composition, Molar Mass and Chemical Modification
Authors: Celestino Gustavo G. , dos Santos Marcele C. , de Oliveira Luise S. S. , Santos Emanuela N. , de Oliveira Myllena B. , da Silva Luana S. , Lucas Elizabete F.
Published: February 2025

The injection of seawater into petroleum reservoirs is employed to increase production. However, since seawater is rich in sulfate ions and connate water is rich in calcium, strontium, and barium ions, this mixture leads to the formation of insoluble salts, which form deposits that can block pipelines and damage pumps and valves. Chemical additives are used to prevent the formation of these deposits. However, there are still conditions in which commercial additives are not effective, justifying the investigation of different structures with the potential to inhibit inorganic fouling. Thus, we evaluate the influence of the composition, molar mass, and chemical modification (by insertion of phosphonic groups) of an acrylamide and sodium vinyl sulfonate (AC:VS) copolymer on the efficiency of inhibiting sulfate scaling. The materials are characterized in terms of structure, molar mass, and thermal stability. The following AC:VS compositions are obtained: 88:12, 75:25, 57:43, and 39:61. All copolymers are thermally stable and compatible with calcium ions. In general, AC:VS copolymers have similar performance (dynamic scale looping) to the commercial reference, and their chemical modification improves their performances. Morphological analyses indicate that the copolymers with high efficiency modify the crystal surface, forming asymmetric crystals that are less adherent.
Intercalating PANI Nanoparticles Into Ti3C2Tx MXene Fiber to Construct Open Ion Diffusion Channels for High‐Performance Flexible One Dimensional Supercapacitors
Authors: Zhang Yang , Wang Yusen , Qi Kangxin , Xu Jian , Zhang Shenao , Pi Xiangxiang , Gu Diwei , Sun Bin , Lu Wangyang
Published: February 2025

Owing to the high conductivity, abundant active sites, and large packing density, two‐dimensional materials Ti3C2Tx MXene flakes serve as a promising material to assemble flexible electrode for wearable electronics system. However, the intrinsic self‐restacking feature of two‐dimensional material still remains a pivotal issue that impedes fascinating electrochemical performance. Here, we assemble a flexible fiber‐shaped supercapacitor (F‐SC) based on polyaniline (PANI) hybridized Ti3C2Tx (PT) fiber using a wet spinning process. The existence of PANI nanoparticles between the two‐dimensional sheets can enhance the layer distance significantly and restrain the layer restacking effect, leading to a large surface area, good ion diffusion kinetics, and rich adsorption sites. Additionally, PANI can effectively create a stable interface interaction between adjacent Ti3C2Tx fiber, constructing smooth electron migration pathways. As a result, the PT fiber presents excellent specific capacitance (200.7 F g−1 at 1 A g−1) and rate performance (86.5 F g−1 at 10 A g−1). Notably, the fabricated symmetric F‐SC appears to have a favorable energy density of 2.5 Wh kg−1, considerable mass capacitance of 88.7 F g−1 at 0.1 A g−1 and good mechanical endurance (bending 180o), which shows a bright future in wearable application.
Extended Maternity Leave and Female Labour Supply: Evidence From a Regional Policy in China
Authors: Hu Mingzhi , Su Yinxin
Published: February 2025

Maternity leave for women has been substantially extended in China since the 2016 maternity leave reform, but maternity leave length varies greatly across regions. On the one hand, women are more likely to engage in employment due to extended maternity leave. On the other hand, extended maternity leave can increase the discrimination against women in the labour market and force them to enter into entrepreneurship. Exploiting the 2016 maternity leave reform as an exogenous change in maternity leave for women and employing a difference‐in‐differences framework, this study examines the effect of extended maternity leave on female labour force participation. Using data from the China Migrants Dynamic Survey, we find that the maternity leave reform leads to an increase in entrepreneurship rate (employment rate) by 4.74 (1.76) percentage points for women without children, whereas this effect is insignificant for women with children and old women.
Genetically Engineered Bacteria as a Promising Therapeutic Strategy Against Cancer: A Comprehensive Review
Authors: Zahedifard Zahra , Mahmoodi Shirin , Ghasemian Abdolmajid
Published: February 2025

As a significant cause of global mortality, the cancer has also economic impacts. In the era of cancer therapy, mitigating side effects and costs and overcoming drug resistance is crucial. Microbial species can grow inside the tumor microenvironment and inhibit cancer growth through direct killing of tumor cells and immunoregulatory effects. Although microbiota or their products have demonstrated anticancer effects, the possibility of acting as pathogens and exerting side effects in certain individuals is a risk. Hence, several genetically modified/engineered bacteria (GEB) have been developed to this aim with ability of diagnosing and selective targeting and destruction of cancers. Additionally, GEB are expected to be considerably more efficient, safer, more permeable, less costly, and less invasive theranostic approaches compared to wild types. Potential GEB strains such as Escherichia coli (Nissle 1917, and MG1655), Salmonella typhimurium YB1 SL7207 (aroA gene deletion), VNP20009 (∆msbB/∆purI) and ΔppGpp (PTet and PBAD), and Listeria monocytogenes Lmat‐LLO have been developed to combat cancer cells. When used in tandem with conventional treatments, GEB substantially improve the efficacy of anticancer therapy outcomes. In addition, public acceptance, optimal timing (s), duration (s), dose (s), and strains identification, interactions with other strains and the host cells, efficacy, safety and quality, and potential risks and ethical dilemmas include major challenges.
trans‐Ferulic Acid Antagonizes the Anti‐Inflammatory Activity of Etoricoxib: Possible Interaction of COX‐1 and NOS
Authors: Bhuia Md. Shimul , Chowdhury Raihan , Hasan Rubel , Hasan Md. Sakib Al , Ansari Siddique Akber , Ansari Irfan Aamer , Mubarak Mohammad S. , Coutinho Henrique D. M. , Domiciano Carolina Bandeira , Islam Muhammad Torequl
Published: February 2025

This study emphasizes to investigate the modulatory activity of trans‐ferulic acid (TFA) on anti‐inflammatory activity of etoricoxib (ETO) and underlying mechanisms via formalin‐induced licking and paw edema model and in silico study. Inflammation was induced by injecting formalin (50 µL) into the right hind paw of mice. The animals were treated with different doses of TFA (25, 50, and 75 mg/kg, p.o.). The vehicle and ETO (35 mg/kg, p.o.) were provided as positive and negative control, respectively. ETO also served combined with TFA to evaluate the modulatory activity. The licking behavior was counted for the early and late phases, whereas the paw edema diameter was measured by using a slide caliper. All treatment was continued for 7 days until the edema was totally minimized to determine the inflammation's recovery capability for a specific group. Different computed and web tools were used to estimate molecular binding affinity, binding interactions, and pharmacokinetics. The findings demonstrated that TFA significantly (p < 0.05) enhanced the onset of licking and reduced the number of licks compared to vehicle group. TFA also showed a significant (p < 0.05) diminished in paw edema and complete recovered of the edema after 5 days of treatment indicating the anti‐inflammatory effects. However, TFA with ETO notably diminished the anti‐inflammatory effects of ETO by enhancing paw edema diameter and licking number. TFA also expressed elevated binding affinity of −7.5 and −6.5 kcal/mol toward nitric oxide (NO) synthase and COX‐1, respectively. In conclusion, TFA exerted anti‐inflammatory effects and reduces anti‐inflammatory capability of ETO.
Improving Clothing and Grooming Appearance of Students With Neurodevelopmental Disabilities: Evaluation of a Measurement Checklist and Care Provider Intervention
Authors: Buckley Jessica , Brodeur Jessica , Clark Melissa , Bird Frank , Luiselli James K.
Published: February 2025

There is limited research concerned with the physical appearance of persons who have intellectual and developmental disabilities. This study evaluated a clothing and grooming measurement checklist and care provider intervention to improve the physical appearance of four students (18‐ to 21‐years‐old) with neurodevelopmental disabilities. The measurement checklist was easy to administer, time‐efficient, and associated with good interobserver agreement (IOA). Implemented in a multiple baseline design, the care provider intervention had an immediate and sustained positive effect with all students. We discuss measurement and intervention considerations, outcome objectives, and research directed at physical appearance among dependent populations.
Navigating the AQbD Landscape: Enhancing Quality Management in Liquid Chromatography Method Development
Authors: Kanthiah Selvakumar , Joysa Ruby J. , SGB Hiriyanna , Kannappan Valliappan
Published: February 2025

The implementation of ‘Analytical Quality by Design’ (AQbD) is currently recognised as a methodical and scientific approach to liquid chromatographic (LC) method development. It begins with defining the Analytical Target Profile (ATP), identifying Critical Method Parameters (CMPs) and Critical Quality Attributes (CQAs) or responses. This process also includes risk assessment study by Design of Experiment (DoE) and to optimise LC effectively. The next step is to create an analytical design space and implement a control strategy that will allow for continuous method improvement over the life of the method. Understanding the AQbD principles, methodologies, techniques and applications towards the high‐performance liquid chromatography (HPLC) method lifecycle is considered as essential in today's pharmaceutical landscape. As industry demands for quality assurance and regulatory compliance, this review paper briefly discusses the AQbD principles and methodology in HPLC method lifecycle. Also, the paper covers AQbD components such as identification of ATP, CQA, MODR (method operable design region), control strategies and continuous method monitoring. In addition, it also covers regulatory perspectives on AQbD, obstacles and potential outcomes in the development of pharmaceutical analytical methods. These aspects provide valuable insights into the application of AQbD in the field of LC.
Evaluation of Cytotoxic and Antioxidant Potential of Green‐Synthesized Silver and Gold Nanoparticles from Nepeta leucophylla Benth.
Authors: Verma Kashish , Kathuria Deepika , Ram Arjun , Sharma Sheetal , Tohra Suneel Kumar , Verma Kurangi , Sharma Ajay
Published: February 2025

In the present study, silver (AgNPs) and gold (AuNPs) nanoparticles have been prepared using ethanolic extract of Nepeta leucophylla (NLe). This plant was considered owing to its richness in natural polyphenols and antioxidants that are well known for their reducing potential. Different techniques such as UV (Ultraviolet–visible spectrophotometer), FTIR (Fourier transform infrared), XRD (X‐ray diffraction) were utilized for the characterization of nanoparticles. The UV absorption peak was observed at 434 nm and 535 nm for NLe‐AgNPs and NLe‐AuNPs respectively. FTIR suggested about the possible classes of biomolecules involved in the formation of metal nanoparticles. XRD pattern confirmed the crystalline structure of gold and silver nanoparticles and validated that the crystal structure under consideration is a face‐centered cubic (FCC) pattern. HR‐TEM images revealed that the NLe‐AgNPs and NLe‐AuNPs nanoparticles were spherical in shape, with average diameters of 11.4 nm and 7.8 nm respectively. The antioxidant potential was assessed using the DPPH assay, which revealed that NLe exhibited the highest antioxidant potential (79.37 %) compared to synthesized metal nanoparticles. Further, cytotoxic potential was evaluated using MTT assay against Hep G2 cell lines. The IC50 values were determined to be 5.97 µg/mL for NLe, 12.31 µg/mL for NLe‐AgNPs, and 34.58 µg/mL for NLe‐AuNPs.
New Benzaldehyde Derivatives from the Soft Coral‐Associated Epiphytic Fungus Aspergillus sp. EGF 15‐0‐3
Authors: Zhang Ze-Kun , Li Ze-Jun , Guo Li-Shuang , Duan Xue-Wei , Liu Bing-Bing , An Lin-Kun , He Xi-Xin , Zhang Cui-Xian
Published: February 2025

Two new benzaldehyde derivatives aspergitones A (1) and B (2), along with eight known analogues 3‐10, were isolated from the soft coral‐associated epiphytic fungus Aspergillus sp. EGF 15‐0‐3. Their structures were elucidated using 1D and 2D NMR spectroscopy and HRESIMS, while the absolute configuration of 1 was determined through the experimental and computational ECD analysis. Based on the molecular docking and activity assays against the antitumor targets tyrosyl‐DNA phosphodiesterases 1 and 2 (TDP1 and TDP2), compound 7 was found to be a potential dual inhibitor against TDP1 and TDP2, while 5 showed the strongest inhibition against TDP1.
Unveiling the Architecture of Human Fibrinogen: A Full‐length Structural Model
Authors: Medeiros Figueredo Romina , Cantero Jorge , Borthagaray Graciela , Paulino Margot
Published: February 2025

Fibrinogen is a protein involved in the haemostasis process playing a central role by forming the fibrin clot. An understanding of protein structure is vital to determining biological function. Despite many studies on the fibrin polymerization process, its molecular mechanism remains elusive mainly due to the absence of a full‐length three‐dimensional model of human fibrinogen. Amino‐ and carboxyl‐terminal regions of the three pairs of chains that form this molecule are missing in the crystallographic structure, being the carboxyl‐terminal of the Aα chain the most affected with a section of more than 400 amino acids missing. To have a full structure of the fibrinogen molecule would allow the creation of a model of protofibril, shedding light into the fibrin formation process through computational techniques such as molecular dynamics simulations. Absent regions were explored using homology modelling and coarse‐grained molecular dynamics simulations. Later on, the model was refined and stabilized with atomistic molecular dynamic simulations. In the present study, we obtained the first realistic full‐length structure of fibrinogen, with features in accordance with previous results obtained by experimental techniques.
Solid Electrolyte Interphase Engineering by Designing Cobalt‐doped Ni 3 S 2 ‐NF Anode for Sodium Metal Anode
Authors: Shi Chaohong , Zheng Xiang , Li Zhiqian , Fang Qi , Tang Jing
Published: February 2025

Although sodium metal batteries (SMBs) are considered as promising candidates due to the abundant Na resources, challenges still exist. In particular, the formation of dendrites caused by an unstable solid electrolyte interphase (SEI) layer can lead to battery short circuits or even fires. To solve the above problem, cobalt‐doped Ni3S2 nanosheets were decorated onto a 3D nickel foam skeleton (Co‐Ni3S2‐NF). The successful one‐step hydrothermal synthesis of Co‐Ni3S2‐NF was evidenced by X‐ray photoelectron spectroscopic spectra, high‐resolution transmission electron microscopy lattice images. Experimental results showed that Co‐Ni3S2‐NF provided a multitude of nucleation sites, stabilized the SEI layer, inhibited dendrites growth, and ensured uniform ions transfer. The aforementioned results were validated by ex‐situ electron microscopy images, as well as optical microscopy images. This improved the cycling stability of SMBs with a high coulombic efficiency after 400 cycles at the condition of 2 mA cm−2. When assembling Co‐Ni3S2‐NF@Na into a full cell with Na3V2(PO4)3, it also demonstrated excellent rate performance, showing the outstanding cycling stability. This advancement offers new insights into the development of high‐performance anodes of SMBs.
Preparation Methods of Metal Nanoclusters
Authors: Pan Peiyao , Kang Xi , Zhu Manzhou
Published: February 2025

Metal nanoclusters, also known as ultrasmall nanoparticles, represent a promising class of nanomaterials due to their atomically precise characterizations and intriguing chemical‐physical properties. The preparation is the cornerstone for advancing the nanocluster science, facilitating their structural determination, property investigation, and practical application. Our group has been devoted to exploring new and efficient approaches for the high‐yield preparation of metal nanoclusters with customized structures and properties. Four methodologies have been proposed and developed in our group for the nanocluster preparation, including kinetic control, seeded growth, in situ two‐phase ligand exchange, and metal exchange. More than 200 metal nanoclusters have been synthesized and structurally determined, laying the foundation for the elucidation of structure evolutions and structure‐property correlations. In this concept, we emphasized our progress in proposing and developing the synthetic mythologies of metal nanoclusters. This Concept hopefully provides researchers attempting to study the preparation methods of metal nanoclusters with a synthetic toolbox.
Exploring n‐π* Electronic Transitions in Graphitic Carbon Nitride: Fundamentals, Strategies, and Photocatalytic Advances
Authors: Yuan Yupeng , Li Bangwang , Tian Tong , Zheng Youbin , Jiang Daochuan , Xu Gengsheng , Sun Yingqiang , Li Zhongjun
Published: February 2025

Photocatalysis utilizes solar energy to drive redox reactions, offering a promising solution to global energy and environmental challenges. Up to now, graphitic carbon nitride (g‐C3N4) has been widely studied due to its unique organic structural framework and favourable electronic properties. However, its photocatalytic efficiency is often constrained by a limited light absorption range (up to ~ 460 nm) and modest charge‐carrier mobility. Recent findings suggest that n‐π* electronic transitions can extend the absorption edge of g‐C3N4 to approximately 600 nm, enhancing the activity. Herein, we first outline the fundamental structural and electronic features of g‐C3N4, highlighting the role of both n‐π* electronic transitions. We then provide a comprehensive overview of various strategies for activating n‐π* transitions, emphasizing the necessity of distorting the planar and symmetric tri‐s‐triazine units to enable this transition. The subsequent sections demonstrate how modulating n‐π* transitions can broaden the light absorption spectrum and facilitate more efficient charge separation, thereby enhancing photocatalytic processes. Finally, we propose potential future directions for exploiting n‐π* transitions to further advance g‐C3N4‐based photocatalysts. This review aims to fill a gap in the literature by providing a focused summary of n‐π* transitions in g‐C3N4 and their significance for sustainable energy and environmental applications.