bluuebunny/crossref_metadata_2025 huggingface dataset:
Dual State Emissive AIE Active Carbon Dots with Matrix‐Free Room Temperature Phosphorescence
Authors: Kumar S. , Pattanayak P. , Ray B. , Purkayastha P.
Published: November 2024

Long‐lived triplet excitons are kingmakers to generate high efficiency optoelectronic OLEDs. However, it is difficult to produce matrix‐free solid state emissive room temperature phosphorescence (RTP) from carbon dots (CDs). In the present work, limited rotation of the two naphthol rings in (R)‐1,1‐Bi‐2‐naphthol (R‐Binol) has been used to synthesize CDs aimed to obtain emission in the aggregated and RTP states. The R‐Binol‐derived CDs were prepared using an easy one‐pot solvothermal treatment of the precursor. In‐depth structural analysis reveals the presence of twisted naphthalene moiety that resists π−π stacking to make it dual emissive. These CDs are prone to accumulate producing spherical aggregates with 32‐fold enhanced emission in binary THF‐water mixture. Nevertheless, for the first time, we harvested triplet excitons from matrix free CDs generating 23 % PLQY. A phosphor converted light emitting diode (pc‐LED) was also fabricated with the CDs.
Anwendbarkeit einer zugspezifischen Zusatzdämpfung auf neue Wagengenerationen
Authors: Loidl Samuel , Bettinelli Lara , Fink Josef
Published: November 2024

Die durch Zugüberfahrten verursachten Schwingungen und die Einhaltung der zugehörigen Grenzwerte stellen in der dynamischen Beurteilung von Eisenbahnbrücken oftmals ein maßgebendes Nachweiskriterium dar. Dabei sind rechnerische Simulationen vielfach von einer deutlichen Diskrepanz zu Messungen geprägt, welche mitunter auf zu einfache Modellbildungen und die damit einhergehenden notwendigen konservativen Annahmen zurückzuführen ist. Mittels komplexerer Mehrkörpermodelle des Zugs kann der meist günstig wirkende Mechanismus der Fahrzeug‐Brücken‐Interaktion berücksichtigt werden. Dieser Mechanismus kann auch durch einen zusätzlich in Rechnung gestellten Dämpfungsanteil des Tragwerks (Zusatzdämpfung) in einem einfacheren mechanischen Modell – die Abbildung des Zugs mittels bewegter statischer Einzellasten – approximiert werden, ohne die Modellkomplexität zu erhöhen. Durch eine neu einzuführende Generation des Railjets stellt sich die Frage nach der Anwendbarkeit der aktuell in Österreich gültigen Zusatzdämpfung für den Railjet, welche zugspezifisch für die aktuell verkehrende Railjet‐Generation abgeleitet wurde. Im vorliegenden Aufsatz wird die zugehörige Untersuchung vorgestellt, die durch dynamische Analysen von Überfahrtssimulationen die Beantwortung der Fragestellung erlaubt: Kann die derzeit gültige Zusatzdämpfung für eine neue Zuggeneration angewendet werden?
Hydridoborate‐Based Solid‐State Electrolytes for Sodium Metal Batteries
Authors: Lu Zhiwei , Kang Jia‐Xin , Qiu Pengtao , Chen Xuenian
Published: November 2024

Hydridoborates have emerged as promising candidates for solid‐state electrolytes in sodium metal batteries owing to their high ionic conductivity, thermal/electrochemical stability, good mechanical properties, and good interface compatible with electrodes. This review provides a comprehensive analysis of the recent advancements in the development and application of Na‐hydridoborate‐based solid‐state electrolytes. We explore the structural properties and electrochemical behaviors of various Na‐hydridoborates, including NaBH4, NaB3H8, closo‐borates, nido‐borates, etc. Additionally, we discuss the approaches for the synthesis of hydridoborate compounds with inexpensive raw chemicals and low toxicity. This review will inspire further efforts to develop fast Na‐ion conducting hydridoborate materials with favorable interfacial compatibility, to promote their applications in high‐performance all‐solid‐state sodium metal batteries.
A sustainable approach for xylitol production from pistachio shell using Candida tropicalis
Authors: Hazal Filiz , Özbek Hatice Neval , Yılmaztekin Murat , Göğüş Fahrettin , Koçak Yanık Derya
Published: November 2024

This study presents a novel approach for producing xylitol from xylose‐rich hydrolysate derived from pistachio shells. Initially, xylose‐rich hydrolysate was obtained through microwave‐assisted high‐pressure CO2/H2O hydrolysis, achieving a maximum xylose concentration of 14.58 ± 0.11 g L−1 and yield of 62.01 ± 0.92% (w w−1). Prior to the bioconversion process, the hydrolysate was detoxified using activated charcoal to remove inhibitory compounds such as hydroxymethylfurfural (HMF) and furfural. Xylitol production from the detoxified hydrolysate was carried out biotechnologically using the yeast Candida tropicalis. A Box–Behnken design was implemented to investigate the effect of temperature, pH, and aeration rate on xylitol yield during bioconversion in bioreactor. The highest xylitol yield of 0.94 g g−1 was recorded at 72 h under optimized conditions of 34.5 °C, pH 4.5, and 1.2 vvm. Recovery and purification of xylitol from the fermentation medium was achieved using ethanol as an antisolvent. Xylitol was recovered with a yield of 68.4% from culture medium by crystallization. Based on the findings of this study, a sustainable and environmentally friendly process can be proposed for recovering and purifying xylitol from pistachio shell hydrolysate.
Performance and kinetic analysis of biogas production from co‐digestion of landfill leachate with pineapple peel in batch experiments
Authors: Jaroenpoj Souwalak , Yu Qiming J. , Ness James , Abdulgader Mohamed
Published: November 2024

This study examines the co‐digestion of landfill leachate (LFL) with pineapple peel, focusing on biogas production. The study was conducted with a lab‐scale batch anaerobic digester using a 30 L working volume batch completely mixed reactor at 35 °C to investigate the monodigestion of leachate and of pineapple peel and their co‐digestion with three different mixing ratios. The results of all of the experiments in the study were fitted with first‐order kinetic models to compare the behavior of different batches through rate constants (k). As expected, the anaerobic digestion of 25 L leachate achieved a biogas yield of 38 L kg−1 volatile solids (VS)consumed and a VS removal efficiency of 30%, both markedly lower than those achieved with 3 kg VS pineapple peel per m3 in 25 L tap water (513 L kg−1 VSconsumed biogas yield and 80% VS removal efficiency). The leachate, which had a fixed volume of 25 L, was mixed with 1, 2, and 3 kg VS pineapple peel m−3. The results showed that co‐digestion with 2 kg VS pineapple peel m−3 achieved the highest biogas yield of 431 L kg−1 VSconsumed and approximately 80% VS and 90% chemical oxygen demand (COD) removal efficiency with stable conditions in the reactor. The first‐order kinetics equation was selected to characterize the anaerobic digestion and was able to describe and compare the anaerobic digestion processes of the experiments. The rate constants (k) were 0.25, 0.22, and 0.18 day−1 for co‐digestion with 1, 2, and 3 kg VS pineapple peel m−3.
Disrupted White Matter Topology Organization in Preschool Children with Tetralogy of Fallot
Authors: Liu Yuting , Hu Liang , Zhu Meijiao , Zhong Jingjing , Fu Mingcui , Yang Mingwen , Cheng Shuting , Wang Ying , Mo Xuming , Yang Ming
Published: November 2024

Background: Cognitive impairment is the most common long‐term complication in children with congenital heart disease (CHD) and is closely related to the brain network. However, little is known about the impact of CHD on brain network organization. This study aims to investigate brain structural network properties that may underpin cognitive deficits observed in children with Tetralogy of Fallot (TOF).

Methods: In this prospective study, 29 preschool‐aged children diagnosed with TOF and 19 without CHD (non‐CHD) were enrolled. Participants underwent diffusion tensor imaging (DTI) scans alongside cognitive assessment using the Chinese version of the Wechsler Preschool and Primary Scale of Intelligence—fourth edition (WPPSI‐IV). We constructed a brain structural network based on DTI and applied graph analysis methodology to investigate alterations in diverse network topological properties in TOF compared with non‐CHD. Additionally, we explored the correlation between brain network topology and cognitive performance in TOF.

Results: Although both TOF and non‐CHD exhibited small‐world characteristics in their brain networks, children with TOF significantly demonstrated increased characteristic path length and decreased clustering coefficient, global efficiency, and local efficiency compared with non‐CHD (p < 0.05). Regionally, reduced nodal betweenness and degree were found in the left cingulate gyrus, and nodal efficiency was decreased in the right precentral gyrus and cingulate gyrus, left inferior frontal gyrus (triangular part), and insula (p < 0.05). Furthermore, a positive correlation was identified between local efficiency and cognitive performance (p < 0.05).

Conclusion: This study elucidates a disrupted brain structural network characterized by impaired integration and segregation in preschool TOF, correlating with cognitive performance. These findings indicated that the brain structural network may be a promising imaging biomarker and potential target for neurobehavioral interventions aimed at improving brain development and preventing lasting impairments across the lifetime.
Clustering Electrophysiological Predisposition to Binge Drinking: An Unsupervised Machine Learning Analysis
Authors: Uceta Marcos , Cerro‐León Alberto del , Shpakivska‐Bilán Danylyna , García‐Moreno Luis M. , Maestú Fernando , Antón‐Toro Luis Fernando
Published: November 2024

Background

The demand for fresh strategies to analyze intricate multidimensional data in neuroscience is increasingly evident. One of the most complex events during our neurodevelopment is adolescence, where our nervous system suffers constant changes, not only in neuroanatomical traits but also in neurophysiological components. One of the most impactful factors we deal with during this time is our environment, especially when encountering external factors such as social behaviors or substance consumption. Binge drinking (BD) has emerged as an extended pattern of alcohol consumption in teenagers, not only affecting their future lifestyle but also changing their neurodevelopment. Recent studies have changed their scope into finding predisposition factors that may lead adolescents into this kind of patterns of consumption.

Methods

In this article, using unsupervised machine learning (UML) algorithms, we analyze the relationship between electrophysiological activity of healthy teenagers and the levels of consumption they had 2 years later. We used hierarchical agglomerative UML techniques based on Ward's minimum variance criterion to clusterize relations between power spectrum and functional connectivity and alcohol consumption, based on similarity in their correlations, in frequency bands from theta to gamma.

Results

We found that all frequency bands studied had a pattern of clusterization based on anatomical regions of interest related to neurodevelopment and cognitive and behavioral aspects of addiction, highlighting the dorsolateral and medial prefrontal, the sensorimotor, the medial posterior, and the occipital cortices. All these patterns, of great cohesion and coherence, showed an abnormal electrophysiological activity, representing a dysregulation in the development of core resting‐state networks. The clusters found maintained not only plausibility in nature but also robustness, making this a great example of the usage of UML in the analysis of electrophysiological activity—a new perspective into analysis that, while contributing to classical statistics, can clarify new characteristics of the variables of interest.
Gamification for sustainable consumption: A state‐of‐the‐art overview and future agenda
Authors: Lim Weng Marc , Das Manish , Sharma Wamika , Verma Aastha , Kumra Rajeev
Published: November 2024

Unsustainable consumption is a pressing issue requiring innovative solutions. Gamification is a promising approach with the potential to drive a shift toward sustainable consumption. This study delivers a state‐of‐the‐art overview of gamification as a strategy for sustainable consumption, shedding light on its role at the intersection of environmental sustainability, sustainability education, sustainable behavioral changes, sustainable living, sustainable tourism, and workplace sustainability, underscoring that sustainable consumption (e.g., energy) is not only personal but also professional. This study also offers a rich organizer of antecedents (game mechanics, incentives and mechanisms, social dynamics, sustainability focus, and user experience), mediators and moderators (psychographic and socio‐cultural), controls (demographic and contextual), and outcomes (behavioral changes, consumption patterns, and psychographic shifts), alongside relevant theories and methods, to provide a finer‐grained, toolbox‐like understanding of gamification for sustainable consumption. This study concludes with avenues for future research to drive new frontiers where gamification can contribute to sustainable consumption, and by extension, the United Nations Sustainable Development Goal (SDG) 12 on Responsible Consumption and Production.
Delving into the influence of sustainability strategy: Exploring the influence of sustainability committees on company performance
Authors: Tron Alberto , Colantoni Federico , Celentano Nunzio , Caputo Andrea
Published: November 2024

This research delves into the connection between companies' adoption of sustainability strategies and the consequent effects this has on their overall performance. Based on a global panel of companies listed between 2015 and 2021, utilizing panel data analysis with fixed effects regression, the findings indicate that a genuinely implemented sustainable strategy significantly contributes to the enhancement of firm performance. Moreover, the efficacy of the sustainable strategy is shaped by its incorporation into ownership structures characterized by dispersed ownership, highlighting the pivotal role of board independence in fostering value creation. The study reveals variations specific to each sector, challenging the applicability of a universal approach across all industries. The findings highlight the importance of these approaches in cultivating favorable environmental results, emphasizing the vital links between environmentally sustainable business practices, strategic decision‐making, and their impact on the environment.
Using large language models (ChatGPT, Copilot, PaLM, Bard, and Gemini) in Gross Anatomy course: Comparative analysis
Authors: Mavrych Volodymyr , Ganguly Paul , Bolgova Olena
Published: November 2024

The increasing application of generative artificial intelligence large language models (LLMs) in various fields, including medical education, raises questions about their accuracy. The primary aim of our study was to undertake a detailed comparative analysis of the proficiencies and accuracies of six different LLMs (ChatGPT‐4, ChatGPT‐3.5‐turbo, ChatGPT‐3.5, Copilot, PaLM, Bard, and Gemini) in responding to medical multiple‐choice questions (MCQs), and in generating clinical scenarios and MCQs for upper limb topics in a Gross Anatomy course for medical students. Selected chatbots were tested, answering 50 USMLE‐style MCQs. The questions were randomly selected from the Gross Anatomy course exam database for medical students and reviewed by three independent experts. The results of five successive attempts to answer each set of questions by the chatbots were evaluated in terms of accuracy, relevance, and comprehensiveness. The best result was provided by ChatGPT‐4, which answered 60.5% ± 1.9% of questions accurately, then Copilot (42.0% ± 0.0%) and ChatGPT‐3.5 (41.0% ± 5.3%), followed by ChatGPT‐3.5‐turbo (38.5% ± 5.7%). Google PaLM 2 (34.5% ± 4.4%) and Bard (33.5% ± 3.0%) gave the poorest results. The overall performance of GPT‐4 was statistically superior (p < 0.05) to those of Copilot, GPT‐3.5, GPT‐Turbo, PaLM2, and Bard by 18.6%, 19.5%, 22%, 26%, and 27%, respectively. Each chatbot was then asked to generate a clinical scenario for each of the three randomly selected topics—anatomical snuffbox, supracondylar fracture of the humerus, and the cubital fossa—and three related anatomical MCQs with five options each, and to indicate the correct answers. Two independent experts analyzed and graded 216 records received (0–5 scale). The best results were recorded for ChatGPT‐4, then for Gemini, ChatGPT‐3.5, and ChatGPT‐3.5‐turbo, Copilot, followed by Google PaLM 2; Copilot had the lowest grade. Technological progress notwithstanding, LLMs have yet to mature sufficiently to take over the role of teacher or facilitator completely within a Gross Anatomy course; however, they can be valuable tools for medical educators.
Convergent Synthesis, Kinetics, and Computational Studies of Indole(Phenyl)Triazole Bi‐Heterocycles Modified With Propanamides as Elastase Inhibitors
Authors: Shakila  , Abbasi Muhammad Athar , Aziz‐ur‐Rehman  , Siddiqui Sabahat Zahra , Nazir Majid , Muhammad Shabbir , Raza Hussain , Shah Syed Adnan Ali , Shahid Muhammad , Chaudhry Aijaz Rasool , Kim Song Ja
Published: November 2024

Biological screening combined with the synthesis of heterocyclic compounds with numerous functions is the most effective approach available for pharmacological assessment of potential future medications. In the under taken research that is presented here, 4‐(1H‐indol‐3‐yl)butanoic acid was sequentially converted into 4‐(1H‐indol‐3‐yl)butanoate, 4‐(1H‐indol‐3‐yl)butanohydrazide, and 5‐[3‐(1H‐indol‐3‐yl)propyl]‐1,2,4‐triazole‐2‐thiol as a nucleophile. By treating aryl amines with 3‐bromopropanoyl chloride in a series of parallel reactions, different electrophiles were created, leading to the formation of N‐(aryl)‐3‐bromopropanamides. After that, several electrophiles were used in the nucleophilic substitution process of 5 to produce the final bi‐heterocyclic derivative. The structural confirmation of all the synthesized compounds was done by IR, 1H‐NMR, 13C‐NMR, and CHN analysis data. The enzyme inhibitory effects of these bi‐heterocyclic propanamides were evaluated against elastase, and all these molecules were identified as potent inhibitors relative to the standard oleanolic acid with IC50 value 13.453 ± 0.015 µM used. The kinetics mechanism was ascribed by evaluating the Lineweaver–Burk plots, which revealed that compound 9d inhibited elastase competitively to form an enzyme–inhibitor complex. The inhibition constant Ki calculated from Dixon plots for this compound was 0.51 µM. Compound 9d’s activity (IC50 = 0.142 ± 0.014 µM) significantly increased when a slightly bulky ethyl group was replaced for the solitary methyl group in 9c at the para‐position. However, compound 9e’s activity was significantly lower (IC50 = 38.338 ± 0.993 µM) when a more polar ethoxy group was replaced at the same para‐position. This was likely because of electronic considerations. These molecules also exhibited mild cytotoxicity toward red blood cell membranes, when analyzing through hemolysis. So, these molecules might be deliberated as nontoxic medicinal scaffolds for dealing with the elastase‐related ailments such as lung diseases, cyclic neutropenia, pruritic skin disease, and liver infection.
Natural Flavonoids as Primary Amoebic Meningoencephalitis Inhibitor: Virtual Screening, Molecular Docking, MD Simulation, MMPBSA, Density Functional Theory, Principal Component, and Gibbs Free Energy Landscape Analyses
Authors: Saha Supriyo , Prinsa  , Kawsar Sarkar M. A.
Published: November 2024

Flavonoids have been showing diversified bioactivities. Primary amoebic meningoencephalitis is a brain inflammation caused by Naegleria fowleri brain eating amoeba. In this manuscript, we selected 93 flavonoids by extensive literature survey and 83 flavonoids passed drug likeness parameter. Selected flavonoids were molecular docked against primary amoebic meningoencephalitis N. fowleri CYP51 receptor considering voriconazole as standard. Beta naphthoflavone, abyssinone I, and abyssinone III showed maximum docking scores of −10.9 kcal/mol, −10.7 kcal/mol, and −10.6 kcal/mol, respectively, whereas voriconazole showed docking scores of −7.6 kcal/mol. Molecular dynamic simulation data showed that RMSD values attained almost a static value during the simulation, and all nearest interacting amino acid residues were fluctuated within limit. Molecular Mechanics Poisson‐Boltzmann Surface Area (MMPBSA) data of beta naphthoflavone abyssinone I, abyssinone III, and voriconazole showed free binding energies of −82.755 kJ/mol, −1924.193 kJ/mol, −1890.335 kJ/mol, and −540.141 kJ/mol, respectively. Frontier molecular orbital (FMO) analysis showed that abyssinone III was the chemically reactive molecule and beta naphthoflavone showed maximum electrophilicity. Molecular electrostatic potential (MEP) analysis portrayed possible nucleophilic‐electrophilic attack areas of the structures. PCA and free energy landscape (FEL) analysis data confirmed the stable conformations between flavonoids and receptor. Abyssinone I and III showed nontoxic behavior. These data confirmed that if we repurpose these flavonoids against primary amoebic meningoencephalitis, it will be beneficial for mankind.
Investigation of the Apoptotic and Antimetastatic Effects of Nano‐Niosomes Containing the Plant Extract Anabasis setifera on HeLa: In Vitro Cervical Cancer Study
Authors: Ebadi Mahya , Kavousi Mahsa , Farahmand Mahnaz
Published: November 2024

The present study focuses on the preparation of niosomes containing an extract of Anabasis setifera and evaluates their efficacy in inhibiting the growth and proliferation of HeLa cells. Thin‐layer hydration technique was used to prepare niosomes/extract nanoparticles (NPs). The physicochemical properties of the synthesized NPs were confirmed by scanning electron microscope (SEM), dynamic light scattering (DLS), zeta potential analysis, and FTIR. The cytotoxicity of the free extract, free niosome, and NPs was investigated by MTT (3‐(4, 5‐diMethylThiazol‐2‐yl)‐2,5‐diphenylTetrazolium bromide) assay. For this purpose, solutions of the three mentioned agents were prepared and diluted in 400, 200, 100, 50, 25, 12.5, and 6.25 µg/mL concentrations and incubated for 24, 48, and 72 h. After calculating the IC50 concentration and treating the cells with this concentration, real‐time polymerase chain reaction (PCR) (to measure changes in the expression of apoptosis and metastasis genes), flow cytometry (to determine the amount of early and late induced apoptosis), and cell cycle test (to determine the stopping stage of the cancer cell division cycle) were performed. Moreover, the scratch test (the ability to inhibit cell metastasis after treatment) was used to evaluate cell migration. The MTT assay results showed that 72 h of treatment with NPs has the greatest effect on the death of cancer cells. Real‐time PCR showed that the expression of the Bad gene increased dramatically and the expression of the BCL‐XL, integrin alpha 5 (ITGA5), and zinc finger E‐box‐binding homeobox 1 (ZEB‐1) genes decreased significantly. The flow cytometry results showed that 48.64% of HeLa cells underwent apoptosis after treatment with synthesized NPs. The scratch test results showed that cancer cell metastasis stopped after treatment with NPs. The research demonstrates the significant potential of plant extract‐loaded niosomes, as highly efficient drug carriers for cancer therapy.
Two Chroman Type Polyketides From Trichoderma sp. YUD24002 Associated With Aconitum
Authors: Zi Zhi‐Feng , Xie Fei , Wang Wen‐Jing , Xia Dan‐Dan , Wan Dai‐Yu , Geng Yan , Dong Hai‐Xia , Gao Yu‐Hong , Zhou Hao , Ma Ling
Published: November 2024

Two previously undescribed chroman‐type polyketides, trichrontides A (1) and B (2), along with four known homologous compounds, were isolated from the endophytic fungus Trichoderma sp. YUD24002, which was associated with Aconitum forrestii Stapf. Their structures were confirmed using NMR and HR‐ESI‐MS techniques. Furthermore, the absolute configurations of the two new compounds were elucidated through TDDFT ECD calculations and Mosher's methods. Notably, compound 1 exhibited significant antifungal activity against Alternaria panax, with a minimum inhibitory concentration (MIC) of 16 µg/mL, while compound 2 demonstrated evident antifungal activity against Epicoccum nigrum, with a MIC of 32 µg/mL.
Boosting Furfural Hydrogenation Performance of Confined Co‐Based Composites Derived From ZIF‐67 via a Surfactant‐Assisted Pyrolysis Strategy
Authors: Huai Mengbo , Li Xiaomeng , Zhang Ying , Qin Xiaomei , Zhang Yifei , Qin Xiaoyun , Liu Yingfan , Liang Xinxin , Li Gao , Zhao Jianbo
Published: November 2024

Developing chromium‐free and non‐noble metal catalysts with high performance for furfural hydrogenation to high‐value product furfural alcohol is desirable but challenging. Herein we develop and prepare nitrogen‐doping carbon confining cobalt‐based catalysts (Co‐N‐C composites) by a simple pyrolysis process of well‐defined ZIF‐67 MOFs modified with different surfactants (i.e., polyethylene‐polypropylene glycol (F127), polyvinyl pyrrolidone (PVP), cetyltrimethylammonium bromide (CTAB) in this work). The in situ formed carbon shell from F127 surfactants inhibits Co agglomeration during pyrolysis of ZIF‐67 at 800 °C, thus affording abundant active CoNx species and metallic Co clusters, which is confirmed by high‐resolution transmission electron microscopy (HR‐TEM) and X‐ray photoelectron spectroscopy (XPS). The rich mesopore structures in Co‐N‐C@F1270.3 benefit mass transfer of reactants. Co‐N‐C@F1270.3 catalyst exhibits superior catalytic performance of a 97.2% furfural conversion with a 92.5% selectivity toward furfural alcohol and good durability during the chemoselective furfural hydrogenation, which is mainly attributed to the unique confinement of the in situ generated carbon shell. The surfactant‐assisted pyrolysis strategy provides an efficient and facile way to prepare efficient non‐noble metal catalysts to replace chromium‐based catalysts for furfural hydrogenation to furfuryl alcohol in the future.
Amido‐Triazole Complexes, “Normal” Triazole‐Based Imines and Metallo‐Mesoionic Imines
Authors: Rudolf Richard , Sarkar Biprajit
Published: November 2024

Mesoionic compounds are hugely popular in fields such as organic chemistry, organometallic chemistry and homogeneous catalysis. A new sub‐class are the mesoionic imines (MIIs). We present here 5‐amino‐4‐pyridyl‐1,2,3‐triazole as a new and versatile synthon for generating first examples of metallo‐MIIs. In this approach, we make use of metallation at the N‐pyridyl/N3‐triazole chelating pocket (instead of quarternisation of N3‐triazole) and subsequent deprotonation to generate highly versatile and tunable metallo‐MIIs. These unprecedented metallo‐MIIs contain a highly nucleophilic N‐donor site, and a tunable electrophilic metal site. Apart from displaying strong and directed H‐bonding interactions like their “classical” MII analogues, the metallo‐MIIs engage in aromatic C−F activation as well as meta−C−H activation reactions. Facile synthesis of homo and heterodincuelar complexes which contain a mixed coordinative saturation/unsaturation with these metallo‐MIIs is presented. Apart from the metallo‐MIIs we have also used 5‐amino‐4‐pyridyl‐1,2,3‐triazole as a precursor to generate the first examples of amido‐1,2,3‐triazole complexes and the first example of a “normal” (and not mesoionic) 1,2,3‐triazole based imine. Our results establish metallo‐MIIs as a versatile new class of mesoionic compounds that combine the modularity of click reactions, with the functionality of metal fragments to generate electronically ambivalent compounds with a huge potential in synthetic chemistry, catalysis and beyond.
A Chalcogenide‐Derived NiFe2O4 as Highly Efficient and Stable Anode for Anion Exchange Membrane Water Electrolysis
Authors: Lee Husileng , Ding Guoheng , Wang Linqin , Sun Licheng
Published: November 2024

Developing low‐cost, highly active, and durable oxygen evolution reaction (OER) electrodes is one of the critical scientific issues for anion exchange membrane water electrolyzer (AEM‐WE). Herein, we report a vacancy‐rich and alkali‐stable NiFe2O4‐type electrode (named as NiFeOx‐350‐Ov), derived from the chemical‐vapor deposited precursor NiFeSexSy‐350, as an efficient and robust anode material. The obtained electrode affords current densities of 100 and 500 mA cm−2 at overpotentials of 245 and 270 mV, respectively, and displays excellent long‐term durability sustaining 1.0 A cm−2 at least for 1000 h. When coupled with Ni4Mo/MoO2/NF as a hydrogen evolution reaction (HER) catalyst, the resulting platinum‐group metal (PGM)‐free single‐cell AEM‐WE exhibits a cell voltage of 1.71 V at the current density of 1000 mA cm−2 at 80 °C and long‐term durability during a current‐cycling test between 0.5 A cm−2 and 1.0 A cm−2 over 150 h at 60 °C. This work highlights a unique reconstruction strategy for preparing highly active and durable OER catalysts used in PGM‐free AEM‐WE.
Neutral Interface Directed 3D Confined Self‐Assembly of Block Copolymer: Anisotropic Patterned Particles with Ordered Structures
Authors: Wang Mian , Liu Jingye , Mao Xi , Deng Renhua , Zhu Jintao
Published: November 2024

Three‐dimensional confined self‐assembly (3D‐CSA) of block copolymers (BCPs) is a distinctive and robust strategy that can yield colloidal polymer particles boasting ordered internal structures and diverse morphologies. The unique advantage of neutral interface lies in its ability to create anisotropic particles with surface patterns. The resulting unique polymer particles exhibit deformability under swelling, coupled with excellent spreadability and optical properties. These particles can also be used for fabrication of anisotropic nanoobjects or mesoporous particles via disassembly or serving as templates. This review comprehensively outlines the research advancements in neutral interface‐guided 3D‐CSA systems, including surfactant engineering, internal structure control, properties and future possibilities of anisotropic patterned particles.
Künstliche Intelligenz in der Proteinforschung
Authors: Welter Kira
Published: November 2024

Der Nobelpreis für Chemie 2024 geht an drei Wissenschaftler, die bahnbrechende Ergebnisse in der Proteinforschung erzielt haben. David Baker wird für seine Arbeit zum Design von Proteinstrukturen ausgezeichnet. Mit computergestützten Methoden ist es ihm gelungen, völlig neue Proteine mit gewünschter Form zu entwerfen. Seit seiner Entdeckung sind Forscherteams weltweit in der Lage, immer neue Strukturen gezielt zu bilden. John Jumper und Demis Hassabis werden für die Entwicklung von Google DeepMinds Software AlphaFold2 geehrt, die als Revolution bei der Vorhersage von dreidimensionalen Proteinstrukturen aus der Aminosäuresequenz gilt. Das Deep‐Learning‐Tool wurde bisher von mehr als 2 Millionen Menschen aus 190 Ländern benutzt. Mittlerweile gibt es eine neue Version (AlphaFold3), die zusätzlich in der Lage ist, die Interaktionen von Proteinen mit anderen Biomolekülen vorauszusagen.
Die Regulation der Genaktivität durch mikroRNA
Authors: Hille‐Rehfeld Annette
Published: November 2024

Die Entwicklungsbiologen Victor Ambros und Gary Ruvkun entdeckten das Prinzip der posttranskriptionalen Regulation von Genaktivitäten durch mikroRNA. Dieser Regulationsmechanismus ist bei vielzelligen Tieren nicht nur für die Individualentwicklung, sondern auch für die Physiologie adulter Organismen bedeutsam. Die Arbeitsteilung von Geweben innerhalb eines Organismus basiert auf der Ausbildung spezialisierter Zellen, deren unterschiedliche Funktionen die jedem Zelltyp eigene Ausstattung an Proteinen sicherstellt. Dessen ungeachtet ist das Genom aller Zellen primär identisch. Für die Differenzierung von Zellen während der Embryonalentwicklung müssen deshalb Proteine kodierende Gene zeitlich und zellspezifisch aktiviert werden.
Recent Advances of Terpenoids with Intriguing Chemical Skeletons and Biological Activities
Authors: Zang Yi , Sun Ruo‐nan , Feng Ran‐qi , Zhu Hong‐hui , Li Xu‐wen
Published: November 2024

Comprehensive Summary

Terpenoids are a large and diverse family of secondary metabolites that have gained more attention from chemists and pharmacologists for their intriguing skeletons and broad biological activities, including anti‐inflammatory, antitumoral, antimicrobial, and anti‐viral effects. Based on the previous reviews, this review comprehensively summarized recent advances on bioactive terpenoids, focusing on their intriguing structural features and promising biological activities, covering literature from 2020 to 2023. In this review, 532 terpenoids with remarkable chemical architectures and biological properties are classified into sesquiterpenoids (142), diterpenoids (129), sesterterpenoids (24), triterpenoids (52), and meroterpenoids (185), that were isolated from terrestrial and marine resources. This review would provide a reference for researchers to rapidly discover the interesting terpenoids for further study as promising drug leads.
Deciphering the Biosynthetic Logic for C14 Oxidative Modifications of Polycyclic Tetramate Macrolactams
Authors: Jiang Peng , Jin Hongbo , Zhang Wenjun , Tang Wei , Jiang Xiaodong , Zhu Yiguang , Wang Ying , Zhang Liping , Zhang Changsheng
Published: November 2024

Comprehensive Summary

Polycyclic Tetramate Macrolactams (PoTeMs) are a family of structurally complex natural products with significant bioactivities. Most of the widespread biosynthetic gene clusters (BGCs) of PoTeMs in bacteria remain silent under normal fermentation conditions. Herein, we report the construction of an efficient chassis (306A) to facilitate the heterologous studies of PoTeM BGCs, which reveals a biosynthetic logic for sequential C14 modifications of PoTeMs through characterizing a PoTeM gene cluster (fla) from marine‐derived Streptomyces falvogriseus SCSIO 40032. The C14 hydroxylation was mediated by flavin‐dependent oxidoreductase FlaB1 when catalyzing the crucial C6—C13 cyclization, which was supported by feeding and 18O2 labeling studies; the C14‐OH groups in 5/5/6‐type PoTeMs are subsequently converted to ketones by the cytochrome P450 enzyme FlaD. The FlaD homologs FtdF and SSHG_05717 were assayed to show similar functions as FlaD. Besides, the crystal structure of pactamide N (5) provides a critical reference for determining the absolute configuration of 5/5/6‐type PoTeMs lacking C14 modifications. This study not only affords an efficient chassis for studying silent PoTeM BGCs, but also provides insights into the biosynthetic logic for C14 oxidative modifications of predominant 5/5‐ and 5/5/6‐type PoTeMs.
Protocol: What works to increase the use of evidence for policy decision‐making: A systematic review
Authors: Nduku Promise , Ategeka John , Madonsela Andile , Mdlalose Tanya , Stevenson Jennifer , Shisler Shannon , Pande Suvarna , Mahlanza‐Langer Laurenz
Published: November 2024

This is the protocol for a Campbell systematic review. The objectives are as follows: Our aim is to collect, assess, and synthesise all the available empirical evidence on what works to support evidence‐informed decision‐making by policymakers. In doing so, we will aim to answer the following research questions: What are the impacts of interventions to support evidence‐informed decision‐making by policymakers? What are the factors which have influenced the impact of these interventions, and their design and implementation in low‐ and middle‐income countries? In answering these questions, our goal is to estimate the overall impact and relative effectiveness of different interventions, identify factors or configurations of factors that support or hinder their effectiveness in low‐ and middle‐income countries and to identify gaps and areas for future primary research.
Artificial Ion Transporters as Potent Therapeutics for Channelopathies
Authors: Huang Wei , Jia Chunyan , Ren Changliang
Published: November 2024

Ion channels are essential for the selective transport of ions, playing a fundamental role in critical physiological processes. Dysfunctions in these channels, often arising from genetic mutations or environmental factors, give rise to a class of disorders collectively known as channelopathies. In recent years, artificial ion transporters have been developed to mimic the essential function of natural channels, offering potential therapeutic approaches for these conditions. Although significant progress has been made in improving the activity and selectivity of these synthetic transporters, their application in treating diseases associated with ion transport dysregulation remains in its infancy. This concept provides an overview of recent advancements in artificial ion transporters for treating channelopathies, while highlighting the key challenges and prospects in translating these developments into practical therapies.
Comparative Physiology and Morphology of BLA‐Projecting NBM/SI Cholinergic Neurons in Mouse and Macaque
Authors: Luo Feng , Jiang Li , Desai Niraj S. , Bai Li , Watkins Gabrielle V. , Eldridge Mark A. G. , Plotnikova Anya S. , Mohanty Arya , Cummins Alex C. , Averbeck Bruno B. , Talmage David A. , Role Lorna W.
Published: November 2024

Cholinergic projection neurons of the nucleus basalis and substantia innominata (NBM/SI) densely innervate the basolateral amygdala (BLA) and have been shown to contribute to the encoding of fundamental and life‐threatening experiences. Given the vital importance of these circuits in the acquisition and retention of memories that are essential for survival in a changing environment, it is not surprising that the basic anatomical organization of the NBM/SI is well conserved across animal classes as diverse as teleost and mammal. What is not known is the extent to which the physiology and morphology of NBM/SI neurons have also been conserved. To address this issue, we made patch‐clamp recordings from NBM/SI neurons in ex vivo slices of two widely divergent mammalian species, mouse and rhesus macaque, focusing our efforts on cholinergic neurons that project to the BLA. We then reconstructed most of these recorded neurons post hoc to characterize neuronal morphology. We found that rhesus macaque BLA‐projecting cholinergic neurons were both more intrinsically excitable and less morphologically compact than their mouse homologs. Combining measurements of 18 physiological features and 13 morphological features, we illustrate the extent of the separation. Although macaque and mouse neurons both exhibited considerable within‐group diversity and overlapped with each other on multiple individual metrics, a combined morphoelectric analysis demonstrates that they form two distinct neuronal classes. Given the shared purpose of the circuits in which these neurons participate, this finding raises questions about (and offers constraints on) how these distinct classes result in similar behavior.
Real‐Time Surgical Planning for Cerebral Aneurysms Treated With Intrasaccular Flow Disruption Devices Based on Fast Virtual Deployment and Discrete Element Method
Authors: Li Xinzhuo , Geng Jiewen , Feng Yong , Wang Shengzhang , Zhang Hongqi
Published: November 2024

This study introduces an innovative real‐time surgical planning platform optimized for the treatment of arterial aneurysms using intrasaccular flow disruption (IFD) devices. This platform incorporates a cutting‐edge fast virtual deployment (FVD) algorithm alongside a discrete element method (DEM) for computational fluid dynamics (CFD) analyses. It facilitates the efficient virtual deployment of IFD devices, minimizing computational overhead while allowing for comprehensive postoperative hemodynamic efficacy assessment. The FVD algorithm employs an adaptive wall adherence and curvature control system, validated through both idealized and patient‐specific model simulations. Post‐treatment hemodynamic shifts are quantified by discretizing device wire filaments into discrete particles, which are then integrated with blood flow simulations for enhanced realism. The FVD algorithm efficiently executes virtual deployment of IFD devices within seconds, producing DEM‐CFD computational models that align closely with bench testing, traditional Finite Element Method (FEM) analyses, and angiographic data. DEM‐CFD outcomes link occlusion effectiveness to post‐implantation hemodynamic characteristics, influenced by the aneurysm's unique anatomical features and clinical intervention strategies. The proposed platform demonstrates substantial improvement in balancing computational efficiency with analytical precision. It provides a viable and innovative framework for real‐time surgical planning, presenting significant implications for clinical application in arterial aneurysm management.
Localized Light‐Induced Precipitation of Inorganic Materials
Authors: Mordini Dario , Besirske Patricia , García‐Ruiz Juan Manuel , Montalti Marco , Menichetti Arianna
Published: November 2024

The light‐induced control in the fabrication of materials is a field in continuous development. So far, photo‐induced processes have been used mostly for organic polymeric materials. However, there is a recent, increasing interest in exploring the possibility of using these techniques to induce the precipitation of inorganic materials. This perspective paper outlines the main principles of the light‐induced precipitation of inorganic materials, focusing on the recent papers published in this field. The description of the mechanisms and the materials involved in these light‐induced processes highlight their many possibilities and future challenges, which could pave the way for significant advancements in this exciting technology.
Planning and Implementing Master Protocol Trials in Japan: Key Considerations of the Japanese Guideline
Authors: Hirakawa Akihiro , Asakawa Takashi , Tokushige Kota , Ozaki Ryoto , Yoshida Mizuki , Okuma Hitomi Sumiyoshi , Saito Sho , Shimizu Yosuke , Kitabayashi Ryo , Hanazawa Ryoichi , Sato Hiroyuki , Uemura Yukari
Published: November 2024

The importance of master protocol trials, which encompass basket, umbrella, and platform trials, has been increasingly recognized worldwide for their efficiency in evaluating multiple drugs or diseases within a single trial. While the US Food and Drug Administration and European regulatory bodies have issued guidelines to facilitate such trials, Japan only recently introduced its own set of guidelines to address the unique challenges and opportunities within its regulatory and healthcare landscape. Our study elaborates on these newly issued Japanese guidelines, which were developed through a collaborative effort involving biostatisticians, physicians, clinical trialists, regulatory authorities, and industry representatives. We provide a comprehensive overview of the guidelines, emphasizing their structure, content, and key considerations for effective planning and implementation. By highlighting the specific adaptations and innovations required to conduct master protocol trials in Japan, we aim to contribute to the broader discourse on optimizing clinical trial frameworks and enhancing drug development efficiency.
Hemiindigoids as Prominent Photoswitch Scaffolds
Authors: Gernet Aurélie , Toursel Loïc , Balivet Louise‐Marie , Pagès Lucas , Jean Ludovic
Published: November 2024

Hemiindigo photoswitches, a class of chromophores derived from the well‐known indigo dye, have attracted considerable interest over the past two decades. These compounds are unique in their ability to absorb light in the visible region of the spectrum in both isomeric states, making them ideal for applications where high‐energy UV light is not tolerated. A particularly attractive feature of hemiindigoids is that, despite their rigid structures, they undergo significant and controllable changes during the photoisomerisation process. Moreover, they exhibit a combination of high thermal bistability, pronounced photochromism, and fast, efficient photoisomerisation, positioning hemiindigoid photoswitches as versatile chromophores. This review summarises the current developments and advances in hemiindigoid photoswitches, including their synthesis, photoswitching performance, and applications, with a strong focus on their practical use as reversible triggers in fields ranging from photopharmacology to advanced materials.
Synthesis and Application of a Caged Bioluminescent Probe for the Immunoproteasome
Authors: Loy Cody A. , Trader Darci J.
Published: November 2024

Monitoring the catalytic activity of the proteasome and its various isoforms has become increasingly important with the continued development of core particle inhibitors and targeted protein degraders as potential therapies for diseases with high protein accumulation. The immunoproteasome (iCP) is expressed in a variety of diseases due to inflammatory signals, such as interferon‐gamma, that alert the cell to begin generating iCP preferentially over the standard proteasome. There is a need to understand iCP activity and expression both in cells and in vivo because it is becoming a widely targeted isoform in a variety of diseases. Activity‐based probes for the iCP have been developed, but their application has been limited due to their difficult synthesis and choice of fluorescent reporter. There has yet to be a selective iCP probe developed that incorporates a luminescent reporter that could be applied to a variety of different applications. The protocols presented here describe the synthesis of a cleavable activity‐based bioluminescent probe that is selective for the iCP, and the application of the synthesized probe in immunoproteasome activity assays using a luminescent plate reader. Having this bioluminescent reporter, a better understanding of how the iCP is implicated in disease progression, as well as identification of small molecule interactors, can be achieved. © 2024 Wiley Periodicals LLC.

Basic Protocol 1: Synthesis of a bioluminescent immunoproteasome probe

Basic Protocol 2: Expression of the immunoproteasome in cells

Basic Protocol 3: Immunoproteasome probe application in live cells using a luminescent plate reader
Polyethyleneimine‐Templated ZIF‐8 Nanoparticles Impart the Nanofiltration Membrane with High Mg2+/Li+ Separation Performance
Authors: Dong Yanan , Bai Ju , Xiao Luqi , Chen Shangqing , Bai Lu , Cheng Huaigang , Shan Linglong , Wang Junfeng , Nie Yi
Published: November 2024

MOFs‐modified nanofiltration (NF) membranes have been gained a lot of attention due to their favorable permeability and ion separation performance. Nevertheless, the prevailing preparation techniques are afflicted by the incompatibility of MOFs with polymers and the facile loss of MOFs. In this work, polyethyleneimine (PEI)‐templated ZIF‐8 (PEI‐ZIF‐8) was synthesized and incorporated into the PEI aqueous solution, then interfacial polymerized with trimesoyl chloride (TMC) to obtain the PEI‐ZIF‐8 modified polyamide NF membrane. This PEI modified strategy could endow the ZIF‐8 nanoparticles with positively charged properties to avoid the aggregation and increase the interfacial compatibility with the polyamide. Meanwhile, the appropriate pore size of ZIF‐8 (3.4 Å), which is between the hydration sheath surrounding of Li+ (2 Å) and Mg2+ (4.2 Å) impart the membrane with precise Mg2+/Li+ separation ability. The optimal PEI‐ZIF‐8‐TMC membrane exhibits a permeance of 9 L/h m2bar and a Mg2+/Li+ separation factor (SF) of 19, both of which surpass the performance of the pure PEI‐TMC membrane, which has a permeance of 4 L/h m2bar and a Mg2+/Li+ separation factor of 11. Meanwhile, the membrane exhibited excellent long‐term stability of 85 h. This novel approach to preparing MOFs‐modified NF membrane represents a promising avenue for the separation of lithium and magnesium.