bluuebunny/crossref_metadata_2025 huggingface dataset:
Postmortem evidence of decreased brain pH in major depressive disorder: a systematic review and meta-analysis
Authors: Hagihara Hideo , Miyakawa Tsuyoshi
Published: November 2024

Introduction

Major depressive disorder (MDD) is a prevalent and debilitating mental disorder that shares symptoms, genetics, and molecular changes in the brain with other psychiatric disorders, such as schizophrenia and bipolar disorder. Decreased brain pH, associated with increased lactate levels due to altered energy metabolism and neuronal hyperexcitation, has been consistently observed in schizophrenia and bipolar disorder. We recently demonstrated similar brain alterations in various animal models of neuropsychiatric disorders, including MDD. However, our understanding of brain pH alterations in human patients with MDD remains limited.

Methods

We conducted meta-analyses to assess postmortem brain pH in patients with MDD compared to control subjects, examining its relationships with recurrence of depressive episodes and illness duration, utilizing publicly available demographic data. Studies reporting individual raw pH data were identified through searches in the Stanley Medical Research Institute database, NCBI GEO database, PubMed, and Google Scholar. The data were analyzed using the random effects model, ANOVA, and ANCOVA.

Results

The random effects model, using 39 curated datasets (790 patients and 957 controls), indicated a significant decrease in brain pH in patients with MDD (Hedges’ g = −0.23, p = 0.0056). A two-way ANCOVA revealed that the effect of diagnosis on pH remained significant when considering covariates, including postmortem interval, age at death, and sex. Patients with recurrent episodes, but not a single episode, showed significantly lower pH than controls in both females and males (256 patients and 279 controls from seven datasets). Furthermore, a significant negative correlation was observed between brain pH and illness duration (115 patients from five datasets). Female preponderance of decreased pH was also found, possibly due to a longer illness duration and a higher tendency of recurrent episodes in females.

Conclusion

This study suggests a decrease in brain pH in patients with MDD, potentially associated with recurrent episodes and longer illness duration. As suggested from previous animal model studies, altered brain energy metabolism, leading to decreased pH, may serve as a potential transdiagnostic endophenotype for MDD and other neuropsychiatric disorders.
Intestinal human carboxylesterase 2 (CES2) expression rescues drug metabolism and most metabolic syndrome phenotypes in global Ces2 cluster knockout mice
Authors: Wang Yao-geng , Gan Chang-pei , Beukers-Korver Joke , Rosing Hilde , Li Wen-long , Wagenaar Els , Lebre Maria C. , Song Ji-ying , Pritchard Colin , Bin Ali Rahmen , Huijbers Ivo , Beijnen Jos H. , Schinkel Alfred H.
Published: November 2024

Carboxylesterase 2 (CES2) is expressed mainly in liver and intestine, but most abundantly in intestine. It hydrolyzes carboxylester, thioester, and amide bonds in many exogenous and endogenous compounds, including lipids. CES2 therefore not only plays an important role in the metabolism of many (pro-)drugs, toxins and pesticides, directly influencing pharmacology and toxicology in humans, but it is also involved in energy homeostasis, affecting lipid and glucose metabolism. In this study we investigated the pharmacological and physiological functions of CES2. We constructed Ces2 cluster knockout mice lacking all eight Ces2 genes (Ces2

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strain) as well as humanized hepatic or intestinal CES2 transgenic strains in this Ces2

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background. We showed that oral availability and tissue disposition of capecitabine were drastically increased in Ces2

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mice, and tissue-specifically decreased by intestinal and hepatic human CES2 (hCES2) activity. The metabolism of the chemotherapeutic agent vinorelbine was strongly reduced in Ces2

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mice, but only marginally rescued by hCES2 expression. On the other hand, Ces2

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mice exhibited fatty liver, adipositis, hypercholesterolemia and diminished glucose tolerance and insulin sensitivity, but without body mass changes. Paradoxically, hepatic hCES2 expression rescued these metabolic phenotypes but increased liver size, adipose tissue mass and overall body weight, suggesting a “healthy” obesity phenotype. In contrast, intestinal hCES2 expression efficiently rescued all phenotypes, and even improved some parameters, including body weight, relative to the wild-type baseline values. Our results suggest that the induction of intestinal hCES2 may combat most, if not all, of the adverse effects of metabolic syndrome. These CES2 mouse models will provide powerful preclinical tools to enhance drug development, increase physiological insights, and explore potential solutions for metabolic syndrome-associated disorders.
Outcomes in hematopoetic cell transplantation in the setting of mold infections in patients with chronic granulomatous disease
Authors: Kline Ahnika , Parta Mark , Cuellar-Rodriguez Jennifer , Gea-Banacloche Juan , Kelly Corin , Pittaluga Stefania , Zerbe Christa S. , Holland Steven M. , Malech Harry L. , Kang Elizabeth M.
Published: November 2024

Chronic granulomatous disease (CGD) is a disorder of immunity characterized by phagocyte dysfunction. Mold infections in patients with CGD are often severe and disseminated. We present patient characteristics, microbiological data, and outcomes for 26 patients with CGD who received hematopoietic cell transplantation (HCT) or gene therapy-modified cells (GT) between 2008 and 2019, with proven fungal infection either before or during their transplant. All patients engrafted, and all but one GT recipient had neutrophil recovery and evidence of functional correction. Eighteen patients (69%) are currently alive and 19 patients (73% of total, 90% of patients with repeat imaging performed) had evidence of radiographic improvement. With 3 exceptions, deaths were not principally related to the fungal infection and duration of antecedent infection did not correlate with death. Aspergillus species accounted for the majority of disease (50%), followed by Phellinus species (18%). Osteomyelitis and disseminated disease were common, as only 11 patients (42%) had disease restricted to pneumonia. Triazole therapy was used in all 26 patients, with combination therapy used in 25 (96%). HCT or gene therapy, with appropriate antifungal therapy, are viable therapies for refractory fungal infections in patients with CGD.
Differentiation of adsorption and degradation in steroid hormone micropollutants removal using electrochemical carbon nanotube membrane
Authors: Liu Siqi , Jassby David , Mandler Daniel , Schäfer Andrea I.
Published: November 2024

The growing concern over micropollutants in aquatic ecosystems motivates the development of electrochemical membrane reactors (EMRs) as a sustainable water treatment solution. Nevertheless, the intricate interplay among adsorption/desorption, electrochemical reactions, and byproduct formation within EMR complicates the understanding of their mechanisms. Herein, the degradation of micropollutants using an EMR equipped with carbon nanotube membrane are investigated, employing isotope-labeled steroid hormone micropollutant. The integration of high-performance liquid chromatography with a flow scintillator analyzer and liquid scintillation counting techniques allows to differentiate hormone removal by concurrent adsorption and degradation. Pre-adsorption of hormone is found not to limit its subsequent degradation, attributed to the rapid adsorption kinetics and effective mass transfer of EMR. This analytical approach facilitates determining the limiting factors affecting the hormone degradation under variable conditions. Increasing the voltage from 0.6 to 1.2 V causes the degradation dynamics to transition from being controlled by electron transfer rates to an adsorption-rate-limited regime. These findings unravels some underlying mechanisms of EMR, providing valuable insights for designing electrochemical strategies for micropollutant control.
Multiscale, mechanistic model of Rheumatoid Arthritis to enable decision making in late stage drug development
Authors: Bedathuru Dinesh , Rengaswamy Maithreye , Channavazzala Madhav , Ray Tamara , Packrisamy Prakash , Kumar Rukmini
Published: November 2024

Rheumatoid Arthritis (RA) is a chronic autoimmune inflammatory disease that affects about 0.1% to 2% of the population worldwide. Despite the development of several novel therapies, there is only limited benefit for many patients. Thus, there is room for new approaches to improve response to therapy, including designing better trials e.g., by identifying subpopulations that can benefit from specific classes of therapy and enabling reverse translation by analyzing completed clinical trials. We have developed an open-source, mechanistic multi-scale model of RA, which captures the interactions of key immune cells and mediators in an inflamed joint. The model consists of a treatment-naive Virtual Population (Vpop) that responds appropriately (i.e. as reported in clinical trials) to standard-of-care treatment options—Methotrexate (MTX) and Adalimumab (ADA, anti-TNF-α) and an MTX inadequate responder sub-population that responds appropriately to Tocilizumab (TCZ, anti-IL-6R) therapy. The clinical read-outs of interest are the American College of Rheumatology score (ACR score) and Disease Activity Score (DAS28-CRP), which is modeled to be dependent on the physiological variables in the model. Further, we have validated the Vpop by predicting the therapy response of TCZ on ADA Non-responders. This paper aims to share our approach, equations, and code to enable community evaluation and greater adoption of mechanistic models in drug development for autoimmune diseases.
Multi-bioinformatics revealed potential biomarkers and repurposed drugs for gastric adenocarcinoma-related gastric intestinal metaplasia
Authors: Andersen Gøran Troseth , Ianevski Aleksandr , Resell Mathilde , Pojskic Naris , Rabben Hanne-Line , Geithus Synne , Kodama Yosuke , Hiroyuki Tomita , Kainov Denis , Grønbech Jon Erik , Hayakawa Yoku , Wang Timothy C. , Zhao Chun-Mei , Chen Duan
Published: November 2024

Biomarkers associated with the progression from gastric intestinal metaplasia (GIM) to gastric adenocarcinoma (GA), i.e., GA-related GIM, could provide valuable insights into identifying patients with increased risk for GA. The aim of this study was to utilize multi-bioinformatics to reveal potential biomarkers for the GA-related GIM and predict potential drug repurposing for GA prevention in patients. The multi-bioinformatics included gene expression matrix (GEM) by microarray gene expression (MGE), ScType (a fully automated and ultra-fast cell-type identification based solely on a given scRNA-seq data), Ingenuity Pathway Analysis, PageRank centrality, GO and MSigDB enrichments, Cytoscape, Human Protein Atlas and molecular docking analysis in combination with immunohistochemistry. To identify GA-related GIM, paired surgical biopsies were collected from 16 GIM-GA patients who underwent gastrectomy, yielding 64 samples (4 biopsies per stomach x 16 patients) for MGE. Co-analysis was performed by including scRNAseq and immunohistochemistry datasets of endoscopic biopsies of 37 patients. The results of the present study showed potential biomarkers for GA-related GIM, including GEM of individual patients, individual genes (such as RBP2 and CD44), signaling pathways, network of molecules, and network of signaling pathways with key topological nodes. Accordingly, potential treatment targets with repurposed drugs were identified including epidermal growth factor receptor, proto-oncogene tyrosine-protein kinase Src, paxillin, transcription factor Jun, breast cancer type 1 susceptibility protein, cellular tumor antigen p53, mouse double minute 2, and CD44.
Leveraging deep single-soma RNA sequencing to explore the neural basis of human somatosensation
Authors: Yu Huasheng , Nagi Saad S. , Usoskin Dmitry , Hu Yizhou , Kupari Jussi , Bouchatta Otmane , Yan Hanying , Cranfill Suna Li , Gautam Mayank , Su Yijing , Lu You , Wymer James , Glanz Max , Albrecht Phillip , Song Hongjun , Ming Guo-Li , Prouty Stephen , Seykora John , Wu Hao , Ma Minghong , Marshall Andrew , Rice Frank L. , Li Mingyao , Olausson Håkan , Ernfors Patrik , Luo Wenqin
Published: November 2024

The versatility of somatosensation arises from heterogeneous dorsal root ganglion (DRG) neurons. However, soma transcriptomes of individual human (h)DRG neurons—critical information to decipher their functions—are lacking due to technical difficulties. In this study, we isolated somata from individual hDRG neurons and conducted deep RNA sequencing (RNA-seq) to detect, on average, over 9,000 unique genes per neuron, and we identified 16 neuronal types. These results were corroborated and validated by spatial transcriptomics and RNAscope in situ hybridization. Cross-species analyses revealed divergence among potential pain-sensing neurons and the likely existence of human-specific neuronal types. Molecular-profile-informed microneurography recordings revealed temperature-sensing properties across human sensory afferent types. In summary, by employing single-soma deep RNA-seq and spatial transcriptomics, we generated an hDRG neuron atlas, which provides insights into human somatosensory physiology and serves as a foundation for translational work.
Fully phased genome assemblies and graph-based genetic variants of the olive flounder, Paralichthys olivaceus
Authors: Kim Julan , Kim Yoonsik , Shin Jeongwoen , Kim Yeong-Kuk , Lee Doo Ho , Park Jong-Won , Lee Dain , Kim Hyun-Chul , Lee Jeong-Ho , Lee Seung Hwan , Kim Jun
Published: November 2024

The olive flounder, Paralichthys olivaceus, also known as the Korean halibut, is an economically important flatfish in East Asian countries. Here, we provided four fully phased genome assemblies of two different olive flounder individuals using high-fidelity long-read sequencing and their parental short-read sequencing data. We obtained 42–44 Gb of ~15-kb and ~Q30 high-fidelity long reads, and their assembly quality values were ~53. We annotated ~30 K genes, ~170-Mb repetitive sequences, and ~3 M 5-methylcytosine positions for each genome assembly, and established a graph-based draft pan-genome of the olive flounder. We identified 5 M single-nucleotide variants and 100 K structural variants with their genotype information, where ~13% of the variants were possibly fixed in the two Korean individuals. Based on our chromosome-level genome assembly, we also explored chromosome evolution in the Pleuronectiformes family, as reported earlier. Our high-quality genomic resources will contribute to future genomic selection for accelerating the breeding process of the olive flounder.
Trends in the use of thyroid diagnostics and treatments between 2008 and 2019 in Germany
Authors: Thiyagarajan Arulmani , Koenen Niklas , Ittermann Till , Völzke Henry , Haug Ulrike
Published: November 2024

Following implementation of a national prevention program against iodine deficiency-related disorders in 1993 in Germany, the prevalence of thyroid disorders declined, but aggregated drug dispensation data suggested a recent increase in thyroid hormone use. We aimed to systematically investigate trends in the use of thyroid diagnostic and treatment measures between 2008 and 2019 in Germany. Using the GePaRD database (claims data from ~ 20% of the German population), we determined the annual age-specific and age-standardized prevalence of the use of thyroid diagnostics (thyroid-stimulating hormone (TSH) measurement, thyroid ultrasound, scintiscan, biopsy) and treatment (medication, surgery, radioiodine therapy) from 2008 to 2019 stratified by sex. Between 2008 and 2019, the age-standardized prevalence of TSH measurement increased by 44% in males (from 165 to 238 per 1,000 persons) and by 31% in females (from 134 to 176 per 1,000). The prevalence of thyroid ultrasound use showed no clear time trend, while there was a decrease in the prevalence of scintiscan use (males/females: decrease by 42/43%) and biopsy (males/females: decrease by 42/34%). The prevalence of levothyroxine use increased by ~ 31% both in males (from 36 to 47 per 1,000) and females (from 134 to 175 per 1,000), while the prevalence of thionamide use, iodine use, thyroidectomy, and radioiodine therapy decreased. Our study suggests a continued decline in the prevalence of clinically significant thyroid disorders between 2008 and 2019. The substantial increase in the prevalence of TSH measurement and levothyroxine use during this time period might indicate overuse of diagnostics and overtreatment, warranting further investigation.
Vegetation traits and biogeomorphic complexity shape the resilience of salt marshes to sea-level rise
Authors: Cornacchia Loreta , van de Vijsel Roeland C. , van der Wal Daphne , Ysebaert Tom , Sun Jianwei , van Prooijen Bram , de Vet Paul Lodewijk Maria , Liu Quan-Xing , van de Koppel Johan
Published: November 2024

The adaptive capacity of ecosystems, or their ability to function despite altered environmental conditions, is crucial for resilience to climate change. However, the role of landscape complexity or species traits on adaptive capacity remains unclear. Here, we combine field experiments and morphodynamic modelling to investigate how ecosystem complexity shapes the adaptive capacity of intertidal salt marshes. We focus on the importance of tidal channel network complexity for sediment accumulation, allowing vertical accretion to keep pace with sea-level rise. The model showed that landscape-scale ecosystem complexity, more than species traits, explained higher sediment accumulation rates, despite complexity arising from these traits. Landscape complexity, reflected in creek network morphology, also improved resilience to rising water levels. Comparing model outcomes with real-world tidal networks confirmed that flow concentration, sediment transport and deposition increase with drainage complexity. These findings emphasize that natural pattern development and persistence are crucial to preserve resilience to climate change.
Rab2A-mediated Golgi-lipid droplet interactions support very-low-density lipoprotein secretion in hepatocytes
Authors: Xu Min , Chen Zi-yue , Li Yang , Li Yue , Guo Ge , Dai Rong-zheng , Ni Na , Tao Jing , Wang Hong-yu , Chen Qiao-li , Wang Hua , Zhou Hong , Yang Yi-ning , Chen Shuai , Chen Liang
Published: November 2024

Lipid droplets (LDs) serve as crucial hubs for lipid trafficking and metabolic regulation through their numerous interactions with various organelles. While the interplay between LDs and the Golgi apparatus has been recognized, their roles and underlying mechanisms remain poorly understood. Here, we reveal the role of Ras-related protein Rab-2A (Rab2A) in mediating LD-Golgi interactions, thereby contributing to very-low-density lipoprotein (VLDL) lipidation and secretion in hepatocytes. Mechanistically, our findings identify a selective interaction between Golgi-localized Rab2A and 17-beta-hydroxysteroid dehydrogenase 13 (HSD17B13) protein residing on LDs. This complex facilitates dynamic organelle communication between the Golgi apparatus and LDs, thus contributing to lipid transfer from LDs to the Golgi apparatus for VLDL2 lipidation and secretion. Attenuation of Rab2A activity via AMP-activated protein kinase (AMPK) suppresses the Rab2A-HSD17B13 complex formation, impairing LD-Golgi interactions and subsequent VLDL secretion. Furthermore, genetic inhibition of Rab2A and HSD17B13 in the liver reduces the serum triglyceride and cholesterol levels. Collectively, this study provides a new perspective on the interactions between the Golgi apparatus and LDs.
Liquid–liquid and gas–liquid dispersions in electrochemistry: concepts, applications and perspectives
Authors: Wang Kang , Wang Yucheng , Pera-Titus Marc
Published: November 2024

This tutorial review provides a taxonomy of liquid–liquid and gas–liquid dispersions for applications in electrochemistry, with emphasis on their assets and challenges in industrially relevant reactions for fine chemistry and depollution.
Design, development, and evaluation of the organic chemistry representational competence assessment (ORCA)
Authors: Ward Lyniesha , Rotich Fridah , Raker Jeffrey R. , Komperda Regis , Nedungadi Sachin , Popova Maia
Published: November 2024

This paper describes the design and evaluation of the O̲rganic chemistry R̲epresentational C̲ompetence A̲ssessment (ORCA). Grounded in Kozma and Russell's representational competence framework, the ORCA measures the learner's ability to interpret, translate, and use six commonly used representations of molecular structure (condensed structures, Lewis structures, skeletal structures, wedge-dash diagrams, Newman projections, and chair conformations). Semi-structured interviews with 38 first-semester organic chemistry learners informed the development of the ORCA items. The ORCA was developed and refined through three pilot administrations involving a total of 3477 first-semester organic chemistry students from multiple institutions. The final version of the ORCA was completed by 1494 students across five institutions. Various analyses provided evidence for the validity and reliability of the data generated by the assessment. Both one-factor and three-factor correlated structures were explored via confirmatory factor analysis. The one-factor model better captured the underlying structure of the data, which suggests that representational competence is better evaluated as a unified construct rather than as distinct, separate skills. The ORCA data reveal that the representational competence skills are interconnected and should consistently be reinforced throughout the organic chemistry course.
Capillary-flow driven microfluidic sensor based on tyrosinase for fast user-friendly assessment of pesticide exposures
Authors: Hefner Claire E. , Aryal Prakash , Brack Eric , Alexander Todd , Henry Charles S.
Published: November 2024

Assessment of pesticide exposure using a fast-flow capillary device (created with Bio.Render.com).
Electrochemical sensing of sodium ions present in bovine serum using 4-tert-butylcalix[4]arene as a receptor
Authors: Ebenezer Paul Adrian , Gaur Gaurav , Al Souwaileh Abdullah , Wu Jerry J. , Anandan Sambandam
Published: November 2024

4-tert-B utylcalix[4]arene is used to deduce sodium ion concentration by electrochemical sensing approach. The sensitivity and the lowest limit of detection was found to be 0.35269 μA M−1 and 0.1 ± 0.06 μM.
Transtympanic delivery of V2O5 nanowires with a tympanic-membrane penetrating peptide
Authors: Liu Sophie S. , Lang Jiayan , Wen Shuxian , Chen Pengyu , Shu Haonian , Shindler Simon , Tang Wenjing , Ma Xiaojing , Serota Max D. , Yang Rong
Published: November 2024

Vanadium pentoxide (V2O5) nanowires were modified with trans-tympanic peptides for enhanced trans-tympanic permeability. The as-modified nanowires retain haloperoxidase-like catalytic activities that can be harnessed to combat otitis media pathogens.
Self-targeted smart polyester nanoparticles for simultaneous Delivery of photothermal and chemotherapeutic agents for efficient treatment of HCC
Authors: Iqbal Sajid , Chen Xiaoxiao , Sohail Muhammad , Wu Fazong , Fang Shiji , Ma Ji , Wang Haiyong , Zhao Zhongwei , Shu Gaofeng , Chen Minjiang , Du Yong-Zhong , Ji Jiansong
Published: November 2024

This study presents a nanoparticle system of Polymer, DOX, ICG, and HA for CD44 receptor targeting. In mice, the nanoparticles exhibited dual-responsive drug release behavior, triggered by tumor acidity and heat generated by the activated dye.
A nanoengineered tandem nitroreductase: designing a robust prodrug-activating nanoreactor
Authors: Zmyslia Mariia , Capper Michael J. , Grimmeisen Michael , Sartory Kerstin , Deuringer Benedikt , Abdelsalam Mohamed , Shen Kaiwei , Jung Manfred , Sippl Wolfgang , Koch Hans-Georg , Kaul Laurine , Süss Regine , Köhnke Jesko , Jessen-Trefzer Claudia
Published: November 2024

Our study demonstrates that encapsulating tandem nitroreductase NfsB within encapsulins, along with pore mutations, enhances enzyme activity, with cryo-EM revealing its structural architecture and multiple pore states.
A platform of ADAPTive scaffolds: development of CDR-H3 β-hairpin mimics into covalent inhibitors of the PD1/PDL1 immune checkpoint
Authors: Naylon Sarah H. , Richaud Alexis D. , Zhao Guangkuan , Bui Linda , Dufresne Craig P. , Wu Chunjing J. , Wangpaichitr Medhi , Savaraj Niramol , Roche Stéphane P.
Published: November 2024

This study presents a biomimetic platform technology (ADAPT) that enables the display of antibodies CDR-H3 loops into stand-alone β-hairpin peptide scaffolds to design new classes of sizeable PPI inhibitors.
Advancements in π-conjugated polymers: harnessing cycloalkyl straps for high-performance π-conjugated materials
Authors: Ochonma Charles , Francis Victor S. , Biswas Sayan Kumar , Gavvalapalli Nagarjuna
Published: November 2024

Cycloalkyl-strapped aryl repeat units have been developed as an innovative synthetic approach to mitigate interchain interactions, enable control over the growth of higher-dimensional π-conjugated materials, and control polymer-dopant interactions.
Alkenylation of unactivated alkanes: synthesis of Z-alkenes via dual Co-TBADT catalysis
Authors: Murugesan Vetrivelan , Syam Anagha , Anantharaj Guru Vigknesh , Rasappan Ramesh
Published: November 2024

Hydroalkylation of terminal alkynes using unactivated alkanes under dual Co-TBADT catalysts is reported. Our cobalt-HAT catalysis achieves the desired Z alkene with excellent regio- and diastereoselectivity via C–H activation.
Uncovering the unusual anodic current during tetrafluoroborate anion deintercalation from a graphite cathode in ethylene carbonate
Authors: Liu Haibo , Wang Yunju , Xu Guobao , Wang Hongyu
Published: November 2024

Strong C–H⋯anion interactions contribute to the unexpected anodic current during BF4− deintercalation from graphite. Precise control of this interaction will offer new design strategies for electrolytes in rechargeable ion batteries.
The synthesis of specifically isotope labelled fluorotryptophan and its use in mammalian cell-based protein expression for 19F-NMR applications
Authors: Toscano Giorgia , Rosati Martina , Barbieri Letizia , Maier Katharina , Banci Lucia , Luchinat Enrico , Konrat Robert , Lichtenecker Roman J.
Published: November 2024

Combining multistep organic synthesis with mammalian cell based protein overexpression leads to isolated 13C–19F spin systems in tryptophan side chains, which represent ideal sensors to probe protein interaction and dynamics using NMR spectroscopy.
Crystal structures of potassium and cesium salts of adenine: the role of alkali cations
Authors: Kaur Sarabjeet , Harvey Jeremy , Van Meervelt Luc , Kirschhock Christine E. A.
Published: November 2024

The structures of alkali-salts of adenine and guanine are described from the perspective of the cations. Their relative affinity for interaction with oxygen or nitrogen of the nucleobase or with water governs the crystallisation of the salts.
Synergistic effect of CoII, NiII and FeII/FeIII in trimetallic MOFs for enhancing electrocatalytic water oxidation
Authors: Wu Yaling , Sun Zhaopeng , Yu Lingmeng , Chen Yingying , Li Zhibo , Li Mengli , Liu Dan , Yan Zheng , Cao Xuebo
Published: November 2024

This report synthesized a trimetallic (Co1Ni1)2Fe1(II)-MOF catalyst with dual synergistic effects of intermetallic interaction and valence state regulation. The catalyst exhibits excellent catalytic activity for the oxygen evolution reaction.
Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications
Authors: Xie Tianruo , Mao Yuliang
Published: November 2024

The modelling of double gate MOSFETs of monolayer InAsH2 is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.
Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis
Authors: Araujo Lucas , Nascimento Marco A. C. , Cardozo Thiago M. , Fantuzzi Felipe
Published: November 2024

SCGVB calculations show that in noble gas hydride ions NgH+ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH+ and ArH+ exhibit covalent Ng+–H bonds, while NeH+ possesses a dative Ne → H+ bond.
Multi-objective synthesis optimization and kinetics of a sustainable terpolymer
Authors: Da Tan Jin , Low Andre K. Y. , Rui Ying Shannon Thoi , Tan Sze Yu , Zhao Wenguang , Lim Yee-Fun , Li Qianxiao , Khan Saif A. , Ramalingam Balamurugan , Hippalgaonkar Kedar
Published: November 2024

We employed multi-objective Bayesian optimization to achieve Pareto optimal solutions for sustainable terpolymer synthesis, targeting a high glass transition temperature and increased incorporation of renewable monomers.
Water-soluble photocatalysts based on porphyrin-carbon dot conjugates produce H2 under visible light irradiation
Authors: Achilleos Katerina , Katsari Anna , Nikoloudakis Emmanouil , Chatzipetri Foteini , Tsikritzis Dimitris , Ladomenou Kalliopi , Charalambidis Georgios , Stratakis Emmanuel , Coutsolelos Athanassios G.
Published: November 2024

Visible-light-induced hydrogen evolution from aqueous protons is achieved herein using porphyrin-carbon dot photocatalysts with no additional metallic co-catalysts.
A mechanistic study of chiral manganese porphyrin-catalyzed enantioselective C–H hydroxylation reaction
Authors: Gao Jing-Kun , Chen Wandong , Tai Junjie , Chen Zhengwei , Liu Hang , Du Yuxin , Jiang Yiting , She Yuanbin , Yang Yun-Fang
Published: November 2024

This study uses DFT to explain the enantioselectivity of C–H hydroxylation by a chiral manganese porphyrin. A two-point hydrogen bonding favors pro-(S) C–H bond abstraction by 1.9 kcal mol−1, leading to (S)-hydroxylated products.
Electrostatic vs. electronic interactions within oxidized multinuclear Pt(bipyridine)(dithiolene) complexes
Authors: Youssef Khalil , Vacher Antoine , Khrueawatthanawet Thanaphon , Roisnel Thierry , Barrière Frédéric , Lorcy Dominique
Published: November 2024

Multinuclear complexes involving two or three redox active Pt(dithiolene) moieties were synthesized and electronic interactions were analysed through a combination of experimental and theoretical investigations.
Validation of a laboratory spray generation system and its use in a comparative study of hexamethylene diisocyanate (HDI) evaluation methods
Authors: Ahientio Hugues , Wingert Loïc , Gagné Sébastien , Breau Livain , Lesage Jacques , Aubin Simon
Published: November 2024

Development of a spray generation system and a comparison of methods for evaluating airborne isocyanates associated with polyurethane clear coat emissions, with emphasis on the spatial distribution of isocyanates within sampling devices.
Exposure to per- and polyfluoroalkyl substances (PFAS) in North Carolina homes: results from the indoor PFAS assessment (IPA) campaign
Authors: Chang Naomi Y. , Eichler Clara M. A. , Cohen Hubal Elaine A. , Surratt Jason D. , Morrison Glenn C. , Turpin Barbara J.
Published: November 2024

Per and polyfluoroalkyl substances (PFAS) are ubiquitous in the indoor environment, resulting in indoor exposure. Inhalation and ingestion dominate.
Mobile monitoring reveals the importance of non-vehicular particulate matter sources in London
Authors: Wilson Samuel , Farren Naomi J. , Wilde Shona E. , Wagner Rebecca L. , Lee James D. , Padilla Lauren E. , Slater Greg , Peters Daniel , Carslaw David. C.
Published: November 2024

A novel application of mobile monitoring to investigate the spatial distribution of vehicular and non-vehicular urban particulate matter sources in London, UK.
Effects of human activities and climate change on water quality and health risks of typical urban rivers in arid/semi-arid areas: a ten-year historical analysis
Authors: Zhu Xiang , Zheng Hanjie , Zuo Dezhi , Pang Qingqing , Xie Lei , Wang Longmian , Xi Jinying , Tian Linfeng , Wu Jing , Jiang Wenjuan , Sun Jiawei , Zhao Hongyu , Jin Jianhua
Published: November 2024

Human activities positively affected water quality and decreased health risk, but climate change was opposite.
Supramolecular chemistry in solution and solid–gas interfaces: synthesis and photophysical properties of monocolor and bicolor fluorescent sensors for barium tagging in neutrinoless double beta decay
Authors: Auria-Luna Fernando , Foss Frank W. , Molina-Canteras Juan , Velazco-Cabral Ivan , Marauri Aimar , Larumbe Amaia , Aparicio Borja , Vázquez Juan Luis , Alberro Nerea , Arrastia Iosune , Nacianceno Virginia San , Colom Adai , Marcuello Carlos , Jones Benjamin J. P. , Nygren David , Gómez-Cadenas Juan J. , Rogero Celia , Rivilla Iván , Cossío Fernando P. , the NEXT collaboration
Published: November 2024

The synthesis of fluorescent sensors and their covalent binding to surfaces are described. These functionalized surfaces permit barium tagging in neutrinoless double beta decay experiments, which can prove that the neutrino is its own antiparticle.
Selective placement of functionalised DNA origami via thermal scanning probe lithography patterning
Authors: Zheng Tingting , O’Neill Caoimhe , Marshall John F. , Iskratsch Thomas , Palma Matteo
Published: November 2024

We developed a precise nanopatterning method using thermal scanning probe lithography (t-SPL) to organize functionalised DNA origami into nanoarrays, achieving single-molecule control.
Enabling improved PSF nanocomposite membrane for wastewater treatment with selective nanotubular morphology of PANI/ZnO
Authors: Zahid Aqsa , Nawaz Hafiza Hifza , Siddique Amna , Ahmed Basheer , Razzaque Shumaila , Liu Xuqing , Razzaq Humaira , Umar Muhammad
Published: November 2024

The study explores PANI/PSF hybrid membranes with ZnO for enhanced water purification, effectively removing heavy metals and dyes. Their excellent antifouling properties and high flux recovery rates make them ideal for wastewater treatment.
Influence of sex, age, ethnicity/race, and body mass index on the cerumen volatilome using two data analysis approaches: binary and semiquantitative
Authors: Barbosa João Marcos G. , David Lurian Caetano , Gabriela de Oliveira Camilla , Elcana de Oliveira Anselmo , Antoniosi Filho Nelson R.
Published: November 2024

This work describes how cerumen volatile organic metabolites occurrence and abundance are affected by the demographic factors of the patient, paving the way for more personalized medicine in future cerumen volatilomic-based methods.
GRL–PUL: predicting microbe–drug association based on graph representation learning and positive unlabeled learning
Authors: Liang Jinqing , Sun Yuping , Ling Jie
Published: November 2024

In this work, a computational model was designed for predicting microbe–drug associations, introducing a novel negative sampling strategy that leverages topological features to extract reliable negative samples from a large pool of unlabeled data.
“Sweet MOFs”: exploring the potential and restraints of integrating carbohydrates with metal–organic frameworks for biomedical applications
Authors: Zuliani Alessio , Ramos Victor , Escudero Alberto , Khiar Noureddine
Published: November 2024

Metal–organic frameworks (MOFs) functionalized with carbohydrates offer promising biocompatible systems for biomedical applications. This review discusses recent progress and challenges in using these innovative “sweet” composites.
Cobalt phosphate nanorod bundles for efficient supercapacitor and oxygen evolution reaction applications and their temperature dependence
Authors: Nikam Sushama M. , Sutar Suhas H. , Jituri Shubham D. , Inamdar Akbar I. , Mujawar Sarfraj H.
Published: November 2024

Cobalt phosphates have been synthesized using a successive ionic layer adsorption and reaction (SILAR) method and studied their supercapacitor and oxygen evolution reaction performances.
Visible-light-active type-II heterojunction CdS@Cu0.5Mg2.5SnS4 composites for the efficient removal of brilliant green dye
Authors: Rahman Ashmalina , Khan Fazlurrahman , Jennings James Robert , Kim Young-Mog , Khan Mohammad Mansoob
Published: November 2024

The effect of different percentages of CdS on the structural, optical, and morphological properties of Cu0.5Mg2.5SnS4 (CMTS) synthesized using a microwave method for photocatalytic degradation of brilliant green dye.
Molten aluminum-doped porous silicon anodes enable high initial coulombic efficiency and stability
Authors: Yan Xiangshun , Chen Yuan , Wang Yongshu , Wu Fan , Wang Wensheng , Zhang Wei , Yang Xin , Bai Zhongchao , Dong Chao , Moore Antonio , Zhang Qiang
Published: November 2024

Aluminum-doped porous silicon was produced by a molten salt reaction.
The interaction of glycogen nanoparticles with human blood
Authors: Davydiuk Nadiia , Londhe Vaidehi , Maitz Manfred F. , Werner Carsten , Fery Andreas , Besford Quinn A.
Published: November 2024

We investigate the interactions of glycogen nanoparticles (emerging biomaterials for theranostic applications) from different sources with human blood, finding that all are hemocompatible nanomaterials. Image via Blender Foundation (www.blender.org).
DFT study on the mechanism of phosphine-catalyzed ring-opening reaction of cyclopropyl ketones
Authors: Yu Xiaohan , Wang Yang
Published: November 2024

In the present study, the mechanism, origin of chemoselectivity, and substituent effects of the phosphine-catalyzed ring-opening reaction of cyclopropyl ketone have been investigated using the DFT method.
Non-natural sialic acid derivatives with o-nitrobenzyl alcohol substituents for light-mediated protein conjugation and cell imaging
Authors: Zhu Guo-Biao , Guo Chen , Ren Xue-Lian , Li Ming-Zhe , Lu Di-Ya , Hu Xi-Le , Huang He , James Tony D. , He Xiao-Peng
Published: November 2024

We have synthesized two sialic acid derivatives substituted with an ortho-nitrobenzyl alcohol (o-NBA) group that can undergo light-mediated conjugation with primary amines at their 5- or 9-carbon position.
Iridium-catalyzed tandem olefination/aza-Michael reaction: rapid access to N–N functionalized hydrazides
Authors: Zhang Chao , Dong Lin
Published: November 2024

An Ir-catalyzed tandem olefination/aza-Michael reaction of protected benzoylhydrazine derivatives with olefins has been developed, which can be successfully applied to the construction of various structurally N–N-functionalized hydrazide derivatives.
Impact of boron desymmetrization on supramolecular polymerization of BODIPY dyes
Authors: Tischer Tobias B. , Fernández Zulema , Borsdorf Lorenz , Daniliuc Constantin G. , Yamaguchi Shigehiro , Ogi Soichiro , Fernández Gustavo
Published: November 2024

We introduce boron desymmetrization of BODIPY dyes as a new molecular design strategy towards controlled self-assembly pathways in supramolecular polymerization.
Dissolution of simulated nuclear waste glass at high surface area to solution volume, high pH and 70 °C: comparison of international simple glass and SON68 glass
Authors: Brandt Felix , Caes Sébastien , Klinkenberg Martina , Barthel Juri , Liu Sanheng , Lemmens Karel , Bosbach Dirk , Ferrand Karine
Published: November 2024

Long-term dissolution experiments on two nuclear waste glasses indicate a diffusion-controlled dissolution mechanism including the formation of a porous surface altered layer and secondary phases without a resumption to higher rates.
A comparative study on the thermal runaway process mechanism of a pouch cell based on Li-rich layered oxide cathodes with different activation degrees
Authors: Quan Wei , Liu Jinghao , Luo Jinhong , Dong Hangfan , Ren Zhimin , Li Guohua , Qi Xiaopeng , Su Zilong , Wang Jiantao
Published: November 2024

Li-rich layered oxide (LLO) is regarded as one of the most promising candidates for the next-generation batteries.
Correction: Sustainable polymeric adsorbents for adsorption-based water remediation and pathogen deactivation: a review
Authors: Alkhaldi Huda , Alharthi Sarah , Alharthi Salha , AlGhamdi Hind A. , AlZahrani Yasmeen M. , Mahmoud Safwat A. , Amin Lamiaa Galal , Al-Shaalan Nora Hamad , Boraie Waleed E. , Attia Mohamed S. , Al-Gahtany Samera Ali , Aldaleeli Nadiah , Ghobashy Mohamed Mohamady , Sharshir A. I. , Madani Mohamed , Darwesh Reem , Abaza Sana F.
Published: November 2024

Correction for ‘Sustainable polymeric adsorbents for adsorption-based water remediation and pathogen deactivation: a review’ by Huda Alkhaldi et al., RSC Adv., 2024, 14, 33143–33190, https://doi.org/10.1039/D4RA05269B.
PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening
Authors: Seo Seonghwan , Kim Woo Youn
Published: November 2024

PharmacoNet is developed for virtual screening, including deep learning-guided protein-based pharmacophore modeling, a parameterized analytical scoring function, and coarse-grained pose alignment. It is extremely fast yet reasonably accurate.
Three in one: engineering MOF channels via coordinated water arrays for regulated separation of alkanes and alkenes
Authors: Ma Lu-Lu , Zolotarev Pavel N. , Zhou Kang , Zhou Xin , Liu Jiaqi , Miao Jiafeng , Li Shenfang , Yang Guo-Ping , Wang Yao-Yu , Proserpio Davide M. , Li Jing , Wang Hao
Published: November 2024

Regulated adsorptive separation of alkane/alkenes has been achieved through engineering the coordinated water arrays in MOF channels.
Structure–reactivity relationships governing hydrothermal liquefaction of lignin from co-solvent enhanced lignocellulosic fractionation (CELF)
Authors: LeClerc Heather O. , Shrestha Ronish M. , Cheng Feng , Maag Alex R. , Tompsett Geoffrey A. , Scheidemantle Brent , Zheng Zhaoxi , Schmidt-Rohr Klaus , McKenna Amy M. , Niles Sydney , Zhang Jialiang , Foston Marcus , Cai Charles M. , Teixeira Andrew R. , Timko Michael T.
Published: November 2024

This study advances the fundamental understanding of the correlation between lignin structure and reactivity during hydrothermal liquefaction (HTL).
Liquid crystalline collagen assemblies as substrates for directed alignment of human Schwann cells
Authors: Ghaiedi Homa , Pinzon Herrera Luis Carlos , Alshafeay Saja , Harris Leonard , Almodovar Jorge , Nayani Karthik
Published: November 2024

Collagen is a key component of the extracellular matrix (ECM) and well-oriented domains of collagen are important for mimicking the local cell environment in vitro. Here, we demonstrate macroscopic alignment on collagen in 2-D substrates and 3-D hydrogels.
Biomimetic mineralization of positively charged silica nanoparticles templated by thermoresponsive protein micelles: applications to electrostatic assembly of hierarchical and composite superstructures
Authors: Naser Nada Y. , Wixson William C. , Larson Helen , Cossairt Brandi M. , Pozzo Lilo D. , Baneyx François
Published: November 2024

Exploiting the ability of a solid-binding elastin-like peptide to micellize, we mineralize monodisperse silica nanoparticles whose positive surface charge enables one-step electrostatic assembly of various mono- and bi-material superstructures.
Elucidating the role of the nanostructure in protein aerogels for removal of organic water pollutants
Authors: Sanches Pires Rodrigo , Capezza Antonio J. , Jonsson David , Lyrner Morén Jessica , Hedenqvist Mikael S. , Lendel Christofer
Published: November 2024

The nanostructure determines the efficiency of pollutant removal by protein aerogels.
Multilayer meso–microporous carbon nanomesh: an effective oxygen reduction electrocatalyst
Authors: Zhang Fuping , Ji Chenchen , Deng Chunmei , Zhang Yinglin , Wei Tingting , Xing Bo , Jiang Liang , Wang Yi , Yang Guo , Shi Yulin
Published: November 2024

An accordion-like N-doped carbon nanomesh with high active site utilization acts as an effective oxygen reduction electrocatalyst.
Rational design of versatile 1D Ti–O-based core–shell nanostructures for efficient pollutant removal and solar fuel production
Authors: Wang Qiang , Zhan Xiaoqiang , Fan Chenming , Yang Xiaofan , Li Bing , Liu Hong , Wu Yangjiang , Zhang Kaihuan , Tang Pengyi
Published: November 2024

Versatile 1D K2Ti6O13/TiO2 core–shell nanostructure photocatalysts with an S-scheme heterojunction interface were rationally designed for efficient pollutant removal and solar fuel production.
Novel insights into aqueous Zn–MnO2 batteries: a simple and robust approach to refute the Zn2+ intercalation mechanism
Authors: Valinejad Amirali , Ghafari Mahmoud , Sanaee Zeinab , Kolahdouz Mohammadreza
Published: November 2024

Proving minor contribution of Zn2+ intercalation in RAZMBs' reaction mechanisms regardless of electrolyte acidity by a segregated electrolyte system.
Electronic band structure modulation for sonodynamic therapy
Authors: Shi Yafang , Li Chengzhilin , Li Linquan , He Qingbin , Zhu Qingyi , Xu Ziang , Liu Yanzi , Zhang Nianlei , Zhang Meng , Jiao Jianwei , Zheng Runxiao
Published: November 2024

The common ways and various materials used for modulating electronic band structure for SDT are summarized.
Navigating predictions at nanoscale: a comprehensive study of regression models in magnetic nanoparticle synthesis
Authors: Glänzer Lukas , Göpfert Lennart , Schmitz-Rode Thomas , Slabu Ioana
Published: November 2024

The transformative power of support vector regression in optimizing magnetic nanoparticle synthesis intricate relationships between process parameters and particle size, enabling the production of particles with tailored properties.
An esophagus-inspired magnetic-driven soft robot for directional transport of objects
Authors: Zhang Shanfei , Wang Qi , Li Zhuofan , Xu Yizhuo , Su Bin
Published: November 2024

An esophagus-inspired magnetic-driven soft robot can be used for orientation and antigravity object transport.
A metal–organic framework enhanced single network organohydrogel with superior low-temperature adaptability and UV-blocking capability towards human-motion sensing
Authors: Li Ying , Yu Zhongquan , Zhang Jialuo , Feng Enke , Li Xiaoqin , Cao Linan , Yang Zhiming , Wu Zhiqiang
Published: November 2024

A UiO-66-NH2 nanoparticle reinforced organohydrogel with anti-freezing and UV-blocking properties was synthesized for sensing complex human movements and transmitting different messages even at subzero temperature.
Plasticity tunable artificial synapses based on organic electrochemical transistors with aqueous electrolytes
Authors: Wu Ruhua , Xie Miao , Cheng Yuhua , Zhao Dan , Feng Liang-Wen , Chen Jianhua , Huang Wei
Published: November 2024

By regulating ion transporting kinetics and ion diffusion distances in organic mixed ionic–electronic conductor channels, highly tunable short- and long-term plasticity are obtained in vOECTs with aqueous electrolytes.