bluuebunny/crossref_metadata_2025_split huggingface dataset:
Contaminant Exposure Profiles Demonstrate Similar Physiological Effects Across Environments Despite Unique Profile Composition in Formosa, Argentina, and Connecticut, USA
Authors: Chaney Carlye , Mansilla Lisandra , Kubica Marcelina , Pinto‐Pacheco Brismar , Dunn Kathryn , Bertacchi Victoria , Walker Douglas I. , Valeggia Claudia 
Published: October 2024

ABSTRACTObjectiveExposure to environmental contaminants is globally universal. However, communities vary in the specific combination of contaminants to which they are exposed, potentially contributing to variation in human health and creating “locally situated biologies.” We investigated how environmental exposures differ across environments by comparing exposure profiles between two contexts that differ markedly across political, economic, and sociocultural factors—Namqom, Formosa, Argentina, and New Haven, Connecticut, United States.MethodsWe collected infant urine, maternal urine, and human milk samples from mother–infant dyads in Formosa (n = 13) and New Haven (n = 21). We used untargeted liquid chromatography with high‐resolution mass spectrometry (LC‐HRMS) to annotate environmental contaminants and endogenous metabolites in these samples, and we analyzed the data using exposome‐wide association studies (EWAS) followed by pathway enrichment.ResultsWe found statistically significant differences between the chemical exposure profiles of the Argentinian and US mothers, mostly involving pesticides; however, we observed similarities in the infant urine and human milk environmental contaminant profiles, suggesting that the maternal body may buffer infant exposure through human milk. We also found that infants and mothers were exposed to contaminants that were associated with alterations in amino acid and carbohydrate metabolism. Infants additionally showed alterations in vitamin metabolism, including vitamins B1, B3, and B6.ConclusionsDifferences in chemical exposure profiles may be related to structural factors. Despite variation in the composition of exposure profiles between the two study sites, environmental contaminant exposure was associated with similar patterns in human physiology when we considered contaminants comprehensively rather than individually, with implications for metabolic and cardiovascular disease risk as well as infant cognitive development.
Engineering Single Ni Sites on 3D Cage‐like Cucurbit[n]uril Ligands for Efficient and Selective CO2 Photocatalytic Reduction
Authors: Wang Jingyi , Li Xiyi , Chang Chia‐Hao , Zhang Tianyu , Guan Xuze , Liu Qiong , Zhang Liquan , Wen Ping , Tang Ivan , Zhang Yuewen , Yang Xiaofeng , Tang Junwang , Lan Yang 
Published: October 2024

AbstractSolar‐driven CO2 selective reduction with high conversion is a challenging task yet holds immense promise for both CO2 neutralization and green fuel production. Enhancing CO2 adsorption at the catalytic centre can trigger a highly efficient CO2 capture‐to‐conversion process. Herein, we introduce cucurbit[n]urils (CB[n]), a new family of molecular ligands, as a key component in the creation of a 3D cage‐like metal (nickel, Ni)‐complex molecular co‐catalyst (CB[7]‐Ni) for photocatalysis. It exhibits an unprecedented CO yield rate of 72.1 μmol ⋅ h−1 with a high selectivity of 97.9 % under visible light irradiation. To verify the origin of the carbon source in the products, a straightforward isotopic tracing method is designed based on tandem reactions. The catalytic process commences with photoelectron transfer from Ru(bpy)32+ to the Ni2+ site, resulting in the reduction of Ni2+ to Ni+. The locally enriched CO2 molecules in the cage ligand CB[7] undergo selective reduction by the Ni+ nearby to form CO product. This work exemplifies the inspiring potential of ligand structure engineering in advancing the development of efficient unanchored molecular co‐catalysts.
Growth Kinetics of Graphene on Cu(111) Foils from Methane, Ethyne, Ethylene, and Ethane
Authors: Wang Meihui , Chul Kim Yong , Meng Yongqiang , Chatterjee Shahana , Bakharev Pavel , Luo Da , Gong Yan , Abadie Thomas , Hyeok Kim Min , Sitek Jakub , Kyung Seong Won , Lee Geunsik , Ruoff Rodney S. 
Published: October 2024

AbstractChemical vapor deposition of carbon precursors on Cu‐based substrates at temperatures exceeding 1000 °C is currently a typical route for the scalable synthesis of large‐area high‐quality single‐layer graphene (SLG) films. Using molecules with higher activities than CH4 may afford lower growth temperatures that might yield fold‐ and wrinkle‐free graphene. The kinetics of growth of graphene using hydrocarbons other than CH4 are of interest to the scientific and industrial communities. We measured the growth rates of graphene islands on Cu(111) foils by using C2H2, C2H4, C2H6 and CH4, respectively (each mixed with H2). From such kinetics data we obtain the activation enthalpy (ΔH≠) of graphene growth as shown in parentheses (C2H2 (0.93±0.09 eV); C2H4 (2.05±0.19 eV); C2H6 (2.50±0.11 eV); CH4 (4.59±0.26 eV)); C2Hy (y=2, 4, 6) show similar growth behavior but CH4 is different. Computational fluid dynamics and density functional theory simulations suggest that C2Hy differs from CH4 due to different values of adsorption energy and the lifetime of relevant carbon precursors on the Cu(111) surface. Combining experimental and simulation results, we find that the rate determining step (RDS) is the dissociation of the first C−H bond of CH4 molecules in the gas phase, while the RDS using C2Hy is the first dehydrogenation of adsorbed C2Hy that happens with assistance of H atoms adsorbed on the Cu(111) surface. By using C2H2 as the carbon precursor, high‐quality single‐crystal adlayer‐free SLG films are achieved on Cu(111) foils at 900 °C.
Formation of Multiple Naturally Occurring Meroterpenoid Scaffolds by the Norrish‐Yang Reaction of a p‐Benzoquinone
Authors: Liu Bing‐Yan , Zhang Zi‐Chun , Song Zhi‐Lin , Yuan Hong‐Yi , Li Yuan‐He , Zhang Zhong‐Chao , Yang Zhen 
Published: October 2024

AbstractThe Norrish‐Yang reaction, as a typical example, demonstrates the inherent ability of photochemical reaction to facilitate formation of sterically congested C−C bonds, efficiently crafting intricate ring structure in complex organic molecules. Herein we report for the first time a unified synthesis using quinone‐based acid‐promoted Norrish‐Yang photocyclization for the stereoselective construction of multiple avarane‐type meroterpenoid natural products.
Pre‐Defined Stem‐Loop Structure Library for the Discovery of L‐RNA Aptamers that Target RNA G‐Quadruplexes
Authors: Ji Danyang , Wang Bo , Lo Kwok Wai , Tsang Chi Man , Kwok Chun Kit 
Published: October 2024

AbstractL‐RNA aptamers have been developed to target G‐quadruplexes (G4s) and regulate G4‐mediated gene expression. However, the aptamer selection process is laborious and challenging, and aptamer identification is subject to high failure rates. By analyzing the previously reported G4‐binding L‐RNA aptamers, we found that the stem‐loop (SL) structure is favored by G4 binding. Herein, we present a robust and effective G4‐SLSELEX‐Seq platform specifically for G4 targets by introducing a pre‐defined stem‐loop structure library during the SELEX process. Using G4‐SLSELEX‐Seq, we identified an L‐RNA aptamer, L‐Apt1‐12, for the Epstein–Barr nuclear antigen 1 (EBNA1) RNA G4 (rG4) in just three selection rounds. L‐Apt1‐12 maintained the stem‐loop structure initially introduced, and possessed a unique G‐triplex motif that is important for the strong binding affinity and specificity to EBNA1 rG4. L‐Apt1‐12 effectively downregulated endogenous EBNA1 protein expression in human cancer cells and showed selective toxicity towards Epstein–Barr virus (EBV)‐positive cancer cells, highlighting its potential for targeted therapy against EBV‐associated cancers. Furthermore, we demonstrated the robustness and generality of G4‐SLSELEX‐Seq by selecting L‐RNA aptamers for the amyloid precursor protein (APP) rG4 and the hepatitis C virus subtype 1a (HCV‐1a) rG4, obtaining high‐affinity aptamers in three selection rounds. These findings demonstrated G4‐SLSELEX‐Seq as a robust and efficient platform for the selection of rG4‐targeting L‐RNA aptamers.
Carbon‐Carbon Bond Activation at Chromium(I): An 11‐Electron Complex Cleaving Dialkynes
Authors: Braun Felix , Bruckhoff Tim , Ott Jonas C. , Ballmann Joachim , Gade Lutz H. 
Published: October 2024

AbstractAn 11‐electron T‐shaped chromium(I) complex was obtained by reduction of a PNP‐supported chromium(II) iodide complex. Its d5 high‐spin electronic structure was characterized employing paramagnetic NMR, EPR, UV/Vis and magnetic measurements (SQUID). The complex readily reacts with conjugated dialkynes to cleave the internal C−C bond, forming the respective acetylide complexes. Varying the alkyne substituents enabled the isolation and characterization of dinuclear dialkynedichromium intermediates which thermally convert to the products.
A P,N flame retardant containing flexible chain segments, imparting excellent toughness and flame retardancy to epoxy resins
Authors: Zheng Penglun , Yang Zijian , Zhao Haihan , Liu Chenguang , Liu Quanyi 
Published: October 2024

AbstractIn order to enhance the flame retardancy of epoxy resin (EP) without affecting its mechanical properties, a phosphorus‐nitrogen synergistic flame retardant (MPCD) was synthesized in this paper by using melamine, paraformaldehyde, 9,10‐dihydro‐9‐oxa‐10‐phospha‐phenanthrene‐10‐oxide (DOPO) and cashew phenol as the raw materials, which was applied to the Ep in order to improve its flame retardancy and toughness. Experiments have shown that only 5% content of MPCD added into the EPs could achieve a significant LOI of 35.8% and successfully obtained a V‐0 rating in UL‐94 testing. In contrast, the PHRR with 5% additional MPCD was 456.4 kW/m2 and the THR was 80.2 MJ/m2, which were 52.6% and 29.4% lower than that of pure EPs, respectively. The PHRR of pure EPs was 963.1 kW/m2 and THR was 113.6 MJ/m2, which indicated that the addition of MPCD improved the EP system's flame retardant performance. The impact strength of pure EPs was 13.5 KJ/m2, and 5% addition of MPCD resulted in a 99% increase in the impact strength of EP/MPCD cured samples up to 26.9 KJ/m2, which was explained by the cashew phenol moiety's flexible chain segments. Furthermore, it is discovered by researching its flame‐retardant mechanism that the addition of MPCD may significantly improve the carbon layer's capacity to form char and maintain thermal stability. It can also efficiently trap free radicals and dilute the combustible gases produced during combustion. The flame retardant can increase the overall safety of the EP system by acting as a biphasic flame retardant in both the gas and the solidified phases at the same time.
Nanoencapsulation of creatine: Unlocking hydrophilic bioactive potential through double emulsification by solvent diffusion
Authors: Bordim Karla Andrade Quintã , Carvalho Júnior José Augusto Bordim , Ramos Vitor Santos , Tavares Maria Inês Bruno 
Published: October 2024

AbstractNanotechnology has emerged as a pivotal tool in pharmaceutical research, driving the development of innovative techniques to enhance drug distribution within the body by finely tuning the biopharmaceutical properties of various drugs. Among these techniques, encapsulating biologically active substances in polymeric nanoparticles has garnered significant attention. However, achieving high encapsulation efficiency for hydrophilic molecules remains a formidable challenge, despite their growing importance in treating diverse diseases such as cancer, where nucleic acids, peptides, proteins, and smaller hydrophilic molecules are key players. While some studies have reported improvements in encapsulating hydrophilic drugs, notable examples, like the solid/oil/water ion‐pairing method and the use of calcium phosphate, have shown promise in enhancing encapsulation efficiency for different drugs. Nonetheless, the challenge of preparing aqueous core nanoparticles capable of encapsulating a high percentage of water‐soluble actives persists. Creatine monohydrate, a bioactive compound widely consumed by athletes for its role in increasing muscular phosphocreatine stores, presents an intriguing case. Despite its insolubility in organic media, creatine exhibits limited aqueous solubility, rendering it a suitable candidate for encapsulation in polymeric nanoparticles to improve its aqueous solubility and gastrointestinal absorption. In this study, we aim to produce polymeric nanoparticles containing creatine monohydrate utilizing the double emulsification (W/O/W) method. This promising and efficient approach holds the potential to significantly enhance the aqueous solubility and gastrointestinal absorption of creatine, thereby broadening its clinical application spectrum. Leveraging nanotechnology in this context offers an innovative and potentially impactful strategy to augment the therapeutic efficacy of creatine.
Integrated Pockels Modulators on Silicon Photonics Platform
Authors: Shen Jian , Zhang Yong , Chen Yuqi , Zhou Wenfeng , Zhang Xun , Sun Min , Wang Xin , Zhang Lei , Li Xingfeng , Li Jingchi , Su Yikai 
Published: October 2024

AbstractElectro‐optic (EO) modulators are essential components in various fields, including optical communication, free‐space communication, microwave photonics, sensing, and light detection and ranging. The EO modulation enables the fast conversion of electric signals into optical signals, facilitating the precise manipulation of light. With advancements in fabrication processing techniques, next‐generation integrated EO modulators have demonstrated substantial improvements in modulation efficiency, bandwidth, and footprint. Here, the latest research progress in integrated EO modulation, focusing on the principle of the Pockels effect, key modulation metrics, novel EO thin‐film material platforms, and innovative device architectures is overviewed. Finally, it is evaluated different schemes and provide perspectives on future trends in developing integrated EO modulators, highlighting both the advantages and challenges of integrated EO modulation, including waveguide and electrode engineering, integrated methods, and other applications for large‐scale photonic integrated circuits.
Multi‐functional tyrosinase inhibitors derived from kojic acid and hydroquinone‐like diphenols for treatment of hyperpigmentation: Synthesis and in vitro biological evaluation
Authors: Ashooriha Morteza , Khoshneviszadeh Mehdi , Kabiri Maryam , Dehshahri Ali , Hassani Bahareh , Ansari Mahsa , Emami Saeed 
Published: October 2024

AbstractA series of multi‐functional tyrosinase inhibitors derived from kojic acid (KA) and hydroquinone‐like diphenols were designed and synthesized using click chemistry. The in vitro enzymatic assay revealed that all compounds containing a free enolic structure showed excellent activity against tyrosinase (IC50 = 0.14–3.7 µM), being significantly more potent than KA. The most active compounds were catechol (6c) and α‐naphthol (6i) analogs with 138‐ and 96‐fold higher potency than KA. On the other hand, all free phenolic compounds (6a‐c and 6g‐j) derived from aromatic diols showed outstanding free radical scavenging activities superior to KA. Certainly, the α‐naphthol derivative 6i with IC50 = 10.1 µM was the most active anti‐oxidant, being as potent as quercetin. The SAR analysis indicated that the enolic head of the conjugate molecules mainly contributes to the anti‐tyrosinase activity, and the free phenolic part of the molecules can offer anti‐oxidant potency. The anti‐melanogenic assay of the most promising derivative, 6i, against melanoma (B16F10) cells demonstrated that the prototype compound 6i can significantly reduce the melanin content, more effectively than KA. By using a conjugation strategy, we have improved the tyrosinase inhibitory and radical scavenging activity in the multi‐functional agents such as 6i over the parent compound KA, being potentially useful in the treatment of hyperpigmentation and other skin disorders.
CNN‐Based Neurodegenerative Disease Classification Using QR‐Represented Gait Data
Authors: Erdaş Çağatay Berke , Sümer Emre 
Published: October 2024

ABSTRACTPurposeThe primary aim of this study is to develop an effective and reliable diagnostic system for neurodegenerative diseases by utilizing gait data transformed into QR codes and classified using convolutional neural networks (CNNs). The objective of this method is to enhance the precision of diagnosing neurodegenerative diseases, including amyotrophic lateral sclerosis (ALS), Parkinson's disease (PD), and Huntington's disease (HD), through the introduction of a novel approach to analyze gait patterns.MethodsThe research evaluates the CNN‐based classification approach using QR‐represented gait data to address the diagnostic challenges associated with neurodegenerative diseases. The gait data of subjects were converted into QR codes, which were then classified using a CNN deep learning model. The dataset includes recordings from patients with Parkinson's disease (n = 15), Huntington's disease (n = 20), and amyotrophic lateral sclerosis (n = 13), and from 16 healthy controls.ResultsThe accuracy rates obtained through 10‐fold cross‐validation were as follows: 94.86% for NDD versus control, 95.81% for PD versus control, 93.56% for HD versus control, 97.65% for ALS versus control, and 84.65% for PD versus HD versus ALS versus control. These results demonstrate the potential of the proposed system in distinguishing between different neurodegenerative diseases and control groups.ConclusionThe results indicate that the designed system may serve as a complementary tool for the diagnosis of neurodegenerative diseases, particularly in individuals who already present with varying degrees of motor impairment. Further validation and research are needed to establish its wider applicability.
Differential Radiomics‐Based Signature Predicts Lung Cancer Risk Accounting for Imaging Parameters in NLST Cohort
Authors: Ebrahimpour Leyla , Després Philippe , Manem Venkata S. K. 
Published: October 2024

ABSTRACTObjectiveLung cancer remains the leading cause of cancer‐related mortality worldwide, with most cases diagnosed at advanced stages. Hence, there is a need to develop effective predictive models for early detection. This study aims to investigate the impact of imaging parameters and delta radiomic features from temporal scans on lung cancer risk prediction.MethodsUsing the National Lung Screening Trial (NLST) within a nested case–control study involving 462 positive screenings, radiomic features were extracted from temporal computed tomography (CT) scans and harmonized with ComBat method to adjust variations in slice thickness category (TC) and reconstruction kernel type (KT). Both harmonized and non‐harmonized features from baseline (T0), delta features between T0 and a year later (T1), and combined T0 and delta features were utilized for the analysis. Feature reduction was done using LASSO, followed by five feature selection (FS) methods and nine machine learning (ML) models, evaluated with 5‐fold cross‐validation repeated 10 times. Synthetic Minority Oversampling Technique (SMOTE) was applied to address class imbalances for lung cancer risk prediction.ResultsModels using delta features outperformed baseline features, with SMOTE consistently boosting performance when using combination of baseline and delta features. TC‐based harmonized features improved performance with SMOTE, but overall, harmonization did not significantly enhance the model performance. The highest test score of 0.76 was achieved in three scenarios: delta features with a Gradient Boosting (GB) model (TC‐based harmonization and MultiSurf FS); and T0 + delta features, with both a Support Vector Classifier (SVC) model (KT‐based harmonization and F‐test FS), and an XGBoost (XGB) model (TC‐based harmonization and Mutual Information (MI) FS), all using SMOTE.ConclusionsThis study underscores the significance of delta radiomic features and balanced datasets to improve lung cancer prediction. While our findings are based on a subsample of NLST data, they provide a valuable foundation for further exploration. Further research is needed to assess the impact of harmonization on imaging‐derived models. Future investigations should explore advanced harmonization techniques and additional imaging parameters to develop robust radiomics‐based biomarkers of lung cancer risk.
Tryptamine‐Derived Schiff Bases: Potent Antimicrobial Agents and Evaluation of Cytotoxicity, ADME and DNA Binding Properties
Authors: Marjanović Jovana S. , Petrović Nevena , Kosanić Marijana , Košarić Jelena , Mirić Ana , Milivojević Nevena , Kostić Marina D. , Divac Vera M. 
Published: October 2024

AbstractInspired by the fact that the introduction of indole pharmacophore in organic scaffolds could enable interesting pharmacological properties, the series of novel tryptamine‐derived Schiff bases was synthetized. Tryptamine was used as a source of indole pattern, as well as an example of biogenic amines which chemical transformations lead to the compounds with prominent biological activities. The obtained results for antimicrobial activity against a range of bacterial and fungal strains and cytotoxic activities have revealed that Schiff base TSB4 combining the tryptamine and p‐nitro aryl patterns in the structure showed better antifungal activity at low concentrations than standard drug Fluconazole, while compound TSB6 with molecular scaffold composed from tryptamine and quinoline moieties showed certain cytotoxic effect on HCT‐116 cell line with a strongly expressed selectivity about healthy fibroblast cells, MRC‐5. For these two selected compounds, additional ADME analysis and DNA interactions were performed. to obtain better insight into their pharmacokinetics and determination of binding mode for DNA molecules. As results suggested, strong binding of examined compounds to CT‐DNA was observed, while the ADME screening showed that selected compounds possess suitable physicochemical properties for oral bioavailability and druglikeness.
Chemical Constituents, Antioxidant, and Enzyme Inhibitory Potentials Supported by In‐Silico Studies of the n‐Hexane Extract and Essential Oil of Platycladus Orientalis (L.) Franco Leaves
Authors: Korany Doaa A. , Nilofar Nilofar , Zengin Gokhan , Eldahshan Omayma A. 
Published: October 2024

AbstractPlatycladus orientalis leaves are widely used in traditional medicine to treat different ailments. In the present study, the volatile constituents were obtained by n‐hexane extraction and hydrodistillation. Comprehensive metabolomic profiling was performed using GC‐MS analysis. Furthermore, in vitro antioxidant potential and enzyme‐inhibitory activity were assessed and supported by in silico profiling. Results revealed the predominance of monoterpene hydrocarbons in the hydrodistilled volatile oil (42.30 %) followed by oxygenated sesquiterpenes (32.10 %); with cedrol as the main component. Diterpenoids (49.70 %) and sesquiterpene hydrocarbons (13.43 %) were the major components of the n‐hexane extract; with vulgarol A, a diterpene alcohol, as the major constituent. The volatile oil demonstrated significantly higher antioxidant potential across all assays, including ABTS and DDPH scavenging activity, CUPRAC, and FRAP assays. However, the n‐hexane extract demonstrated broad inhibitory effects against butyrylcholinesterase, tyrosinase, α‐amylase, and α‐glucosidase enzymes, supported by molecular docking study and predictive ADME profiling. Therefore, it may be concluded that the n‐hexane extract is a viable option for treating dysregulated enzyme conditions. In addition, the potential use of volatile oil in the pharmaceutical industries and management of oxidative stress can be inferred. These results warrant further studies to validate the therapeutic potential of the volatile oil and the n‐hexane extract.