bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cinnamaldehyde as a Potential Cathepsin‐B Inhibitor: A Comparative Investigation with some Commercial Anticancer Drugs
Authors: Vashisth Chanchal , Kumar Verma Nitin , Afshari Mozhgan , Bendi Anjaneyulu , Raghav Neera 
Published: November 2024

AbstractCancer is a leading cause of death worldwide, surpassed only by heart disease. Despite improved diagnosis and treatment, cancer cells still evade normal physiological processes such as apoptosis, metabolism, angiogenesis, cell cycle, and epigenetics. To mitigate the numerous side effects linked to chemotherapy, leveraging natural products emerged as a promising alternative, either alone or in tandem with traditional agents. Cinnamaldehyde, an active ingredient of Cinnamomum cassia's stem bark has emerged as a molecule of research with diverse pharmacological properties. In the present study, we report an in silico potential of cinnamaldehyde (CM) potential as an anticancer agent across thirteen anti‐cancer targets in comparison with chlorambucil (CB), docetaxel (DOC), melphalan (MP). Computational tools such as DFT, CHEM3D, molinspiration, vNNADMET, SWISS ADME, admetSAR, galaxyrefine, iGEMDOCK, and DS‐Visualizer were employed. Additionally, anti‐cathepsin B activity was assessed for cinnamaldehyde and the commercial drugs CB, DOC, MP and the results showed 52.76, 62.41, 72.48 and 65.52 % inhibition respectively which is comparable. The results supported molecular docking using iGEMDOCK. Both in silico and experimental findings substantiate cinnamaldehyde as a promising drug for cancer treatment including metastasis and invasion where cathepsin B involvement is indicated.
Tannin Acid/Fe3+ Composite Film Filled with Essential Oil Extracted from Melaleuca bracteata F. Muell Leaves for the Preservation of Mango
Authors: Zhang Xiaonan , Zhuang Xiaocheng , Chen Manxin , Wang Jingrong , Liu Zhuoyu , Qiu Daxiong , Wang Jinna , Huang Yan , Li Weina , Liu Zhiwei 
Published: November 2024

AbstractTannic acid and Fe3+ were used in this study to create a polyphenol–metal network‐based composite film for the preservation of Melaleuca bracteata essential oils. The inhibition rate of ABTS and DPPH free radicals reached more than 90 % at an essential oil concentration of 20 mg/mL. Additive quantities of 2.0 % essential oil nano‐emulsion, 0.8 % tannic acid/Fe3+ solution, 0.4 % microcrystalline cellulose, and 1 % chitosan were used to maximize the characteristics of the composite films. When combined with FTIR analysis, X‐ray diffraction and scanning electron microscopy revealed that the composite film containing the essential oil emulsion had a more reticulated structure. The essential oil composite layer on mangoes increased the fruit shelf time to 12 days, decreased weight loss by 10.81±4.70 %, increased the amount of soluble solids by 2.03±0.31 %, and increased the amount of vitamin C by 2.18±0.09 %. A trustworthy technical method for the storage and transportation of agricultural goods is offered by this study.
Anti‐Inflammatory Secoiridoids from the Medicinal Herb Gentianopsis barbata
Authors: Liu Huan , Cheng Hui‐Zhen , Qi Xiao‐Yu , Fan Yu‐Zhou , Yuan Zhong‐Zhu , Xu Yuan‐Liang , Liu Yan , Guo Kai , Li Sheng‐Hong 
Published: November 2024

AbstractFive new secoiridoids, gentianopsins A–E (1–5), along with two known analogues (6 and 7) were isolated from the whole plants of the medicinal herb Gentianopsis barbata. Their structures were elucidated by a comparison of extensive spectroscopic analysis (1D and 2D NMR, and HRMS) and quantum chemical calculations. Gentianopsins A (1) and B (2) represented two unusual skeletons of trihomo‐secoiridoids. Anti‐inflammatory activity of these isolates was evaluated via suppressing the secretion of cytokines TNF‐α and IL‐6 in LPS‐induced macrophages RAW264.7. Significant inhibitory activity was observed for compounds 3 and 7 on IL‐6 secretion with IC50 values of 10.22 and 13.30 μM, respectively.
NAD(P)‐Dependent Glucose Dehydrogenases: Underestimated Multifunctional Biocatalysts
Authors: Kumar Rohit , Tambrini Samantha J. , Jiang Guangde 
Published: November 2024

AbstractThe last decade has witnessed tremendous progress in the field of biocatalysis. One of the most frequently utilized enzymes in diverse biocatalytic applications is NAD(P)‐dependent glucose dehydrogenases (GDHs). Traditionally, these enzymes are employed for their role in regenerating NAD(P)H in various enzymatic reactions utilizing glucose. However, recent studies have expanded the scope of GDHs beyond cofactor regeneration, highlighting their potential as biocatalysts in diverse chemical transformations. GDHs have demonstrated versatility in catalyzing key reactions in the synthesis of various drug molecules and intermediates, including ketone reduction to produce alcohols, imine reduction of C=N bonds to yield amines, reduction of aldehydes to alcohols, and dehydrogenation of cyclohexanol derivatives. This review highlights recent advancements in elucidating the multifunctional roles of NAD(P)‐dependent glucose dehydrogenases (GDHs) in biocatalysis, with an emphasis on their growing applications and significant potential in small molecule synthesis.
Anion and Substituents Effect on Spectral‐Kinetic and Biological Characteristics of Spiropyran Salts
Authors: Pugachev Artem D. , Kozlenko Anastasiia S. , Sazykina Marina A. , Sazykin Ivan S. , Rostovtseva Irina A. , Makarova Nadezhda I. , Borodkin Gennady S. , Tkachev Valery V. , Utenyshev Andrei N. , Demidov Oleg P. , Matukhno Alexey E. , Ponyatovskaya Arina M. , Azhogina Tatiana N. , Karchava Shorena K. , Klimova Maria V. , Aldoshin Sergey M. , Metelitsa Anatoly V. , Ozhogin Ilya V. 
Published: November 2024

AbstractSpiropyran salts containing a cationic vinyl‐3H‐indolium moiety are characterized by NIR absorption and fluorescence of their merocyanine forms. This feature makes them promising fluorescent probes and markers for bioimaging. The article focuses on the synthesis and study of the spectral, kinetic and toxic characteristics of such compounds with respect to various substituents in different moieties and the type of anion. A detailed analysis of the acquired data made it possible to draw some important conclusions regarding the influence of structural factors, which will be very useful for the further rational design of such derivatives. In particular, it was shown that the counterion has minimal effect on the spectral and kinetic characteristics of the dyes but dramatically affects the toxicity of the compounds. Following selection of the most appropriate compounds, bioimaging experiments were carried out to visualize planktonic bacteria and bacterial biofilms of E. coli and A. calcoaceticus. The ability to visualize biofilms is critical for the diagnosis of chronic diseases. By the results of molecular docking a theoretical interaction pattern between spiropyran molecules and DNA was proposed.
Innovative Synthesis of YF3‐TiO2 Acid–Base Catalysts with High Surface Area by Embedding Yttrium Trifluoride Nanoparticles in TiO2 Metallogel
Authors: Salem Roua Ben , Eternot Marion , Purohit Bhagyesh , Bargiela Pascal , Essayem Nadine , Mishra Shashank 
Published: November 2024

AbstractCombining a water‐tolerant oxide such as TiO2 with yttrium fluoride is expected to provide catalysts with enhanced acid–base properties for catalytic applications in water. We present here a new strategy of incorporating preformed YF3 nanoparticles (NPs) in a TiO2‐based metallogel, followed by its soft drying at room temperature to produce YF3‐TiO2 xerogel with high surface area. The as‐synthesized YF3‐TiO2 materials were calcinated at 300 and 400°C and characterized by X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), 19F NMR spectroscopy and N2 physisorption, calorimetry of NH3 adsorption, and FT‐IR of pyridine adsorption. These studies indicate that the fluorine is present under a stable form of YF3 for the catalysts calcined at 300°C. The acid–base properties of these YF3‐TiO2 catalysts were investigated in a model reaction, that is, dihydroxyacetone (DHA) conversion in water, and compared with the blank TiO2 and YF3 NPs alone. The incorporation of YF3 in the TiO2 matrix leads to enhanced initial rate of DHA dehydration into pyruvaldehyde, which is slowly converted to lactic acid as the reaction progresses. This suggests that the Brønsted acidity was boosted by the presence of YF3 species via water adsorption in a dissociative form.
Triflyl [18F]Fluoride as a Solution for Base‐Sensitive Late‐Stage Nucleophilic Aromatic 18F‐Fluorination Reactions
Authors: Haveman Lizeth Y. F. , de Kruijff Anna M. T. , van Eeden Sjoerd P. P. , Windhorst Albert D. , Vugts Danielle J. 
Published: November 2024

AbstractFluorine‐18 is the predominant radionuclide used to label Positron Emission Tomography (PET) tracers. One outstanding challenge in nucleophilic aromatic radiofluorination reactions is the sensitivity of precursors and catalysts for basic reaction conditions, which are necessary for the work‐up of [18F]fluoride, resulting in limited reproducibility. Triflyl [18F]fluoride is a new [18F]fluoride source that allows freedom in choice of type and amounts of base and cryptand. The aim of the current work is to explore the scope and limitations of triflyl [18F]fluoride in the late‐stage nucleophilic aromatic 18F‐fluorination of various functionalized precursors, exploring reduced amounts of base and cryptand. The assessment allowed for the application of this new nucleophilic [18F]fluoride reagent to the successful radiosynthesis of boron, stannane, hypervalent iodonium ylide and phenol substrates bearing electron‐deficient, ‐neutral and ‐rich functional groups as well as the clinically relevant PET tracers [18F]FPEB, [18F]mFBG and [18F]SynVesT‐1.
Unlocking the Potential of Push‐Pull Pyridinic Photobases: Aggregation‐Induced Excited‐State Proton Transfer
Authors: Mencaroni Letizia , Bianconi Tommaso , Aurora Mancuso Maria , Sheokand Manju , Elisei Fausto , Misra Rajneesh , Carlotti Benedetta 
Published: November 2024

AbstractThe pH effect on the photophysics of three push‐pull compounds bearing dimethoxytriphenylamine (TPA‐OMe) as electron donor and pyridine as electron acceptor, with different ortho‐functionalization (−H, −Br, and −TPA‐OMe), is assessed through steady‐state and time‐resolved spectroscopic techniques in DMSO/water mixed solutions and in water dispersions over a wide pH range. The enhanced intramolecular charge transfer upon protonation of the pyridinic ring leads to the acidochromic (from colorless to yellow) and acido(fluoro)chromic (from cyan to pink) behaviours of the investigated compounds. In dilute DMSO/buffer mixtures these molecules exhibited low pKa values (≤3.5) and extremely short singlet lifetimes. Nevertheless, it is by exploiting the aggregation phenomenon in aqueous environment that the practical use of these compounds largely expands: i) the basicity increases (pKa≈4.5) approaching the optimum values for pH‐sensing in cancer cell recognition; ii) the fluorescence efficiencies are boosted due to Aggregation‐Induced Emission (AIE), making these compounds appealing as fluorescent probes; iii) longer singlet lifetimes enable Excited‐State Proton Transfer, paving the way for the application of these molecules as photobases (pKa*=9.1). The synergy of charge and proton transfers combined to the AIE behaviour in these pyridines allows tunable multi‐responsive optical properties providing valuable information for the design of new light‐emitting photobases.
Flipping the Metalation of 4‐Dimethylaminopyridine: Steric Repulsion versus London Dispersion Attraction
Authors: Verkhov Valery A. , Gubanova Alexandra N. , Tonkoglazova Daria I. , Tupikina Elena Yu. , Antonov Alexander S. 
Published: November 2024

AbstractNon‐covalent interactions, including the coordination of an organolithium reagent by a directing group and the steric hindrance from substituents, play a crucial role in determining the selectivity of metalation reactions. Here, we demonstrate the effective utilization of steric interactions for flipping the lithiation of 4‐dimethylaminopyridine (DMAP). Introduction of a Me3Si substituent to the position 1 of DMAP or simple complexation with t‐BuLi allows selective C3‐lithiation, due to the steric hindrance of a C2−H bond by the bulky moiety at the pyridine nitrogen. This simple approach creates a convenient way to achieve the selective C3‐functionalization of DMAP. In contrast, the utilization of an even bulkier i‐Pr3Si substituent leads to exclusive C2‐functionalization due to the dispersion interactions with organometallic bases. For the first time, it is demonstrated that the i‐Pr3Si moiety can serve as a directing group, providing a new type of directed ortho‐metalation effect.
Oxydiazomethylation of Alkenes via Photoredox Catalysis
Authors: Zeng Ying , Zheng Xiaochan , Shen Lixing , Jing Yaru , Chen Shaoyong , Luo Zhongfeng , Ke Zhuofeng , Xie Haisheng , Liu Junshan , Jiang Huanfeng , Zeng Wei 
Published: November 2024

Abstractα‐Diazoesters belong to significantly important carbenoid precursors in synthetic chemistry. Diazomethylation‐based difunctionalization of alkenes is highly valuable but remain nontrivial. Herein, we reported a general and modular approach for the direct 1,2‐oxydiazomethylation of alkenes through visible‐light photoredox catalysis. This process exploits photocatalyzed strategy to convert alkenes to γ‐formyloxyl‐α‐diazoesters using α‐diazo iodonium salts as carbyne precursors, featuring wide substrate tolerance and broad late‐stage diversifications. Mechanistic studies suggest that the formation of γ‐carbocation‐tethered α‐diazoesters plays a crucial role in trapping DMF and H2O to allow for this transformation.
13C‐Labeling as a Method in Organic Synthesis, Catalysis and Biochemical Applications
Authors: Rodygin Konstantin S. , Bogachenkov Alexander S. , Gyrdymova Yulia V. , Potorochenko Anton N. 
Published: November 2024

AbstractThe incorporation of a labeled 13C atom provides a plethora of opportunities in organic synthesis and catalysis. Structure of complicated compounds can be successfully confirmed using the precise location of a labeled carbon atom; a reaction mechanism can be supported by the presence or absence of a label in reaction products; metabolic pathways of biological compounds can be found out depending on labeled products; the concentration of analyzed labeled compounds can be significantly lower for recording and successful interpretation of NMR spectra, etc. This review aims to provide a researcher with common and promising strategies for the synthesis of labeled compounds so that a researcher can select an appropriate route to save valuable labeled material. All the labeling approaches were considered based on starting labeling source. Ideological aim of the review is to demonstrate the opportunities for label incorporation so that a researcher can find the improvements in his own topic using labeled compounds. Utilization of labeled compounds in catalysis and studying reaction mechanisms were also considered to demonstrate the capabilities of labeled compounds, which may be useful in specific tasks and applications. The potential of labeled compounds in bioactive compound metabolite analysis was demonstrated on selected examples.
Changing treatment patterns for hepatocellular carcinoma: A Surveillance, Epidemiology, and End Results–Medicare study
Authors: Iheanacho Franklin , Tramontano Angela C. , Abrams Thomas Adam , Manz Christopher R. 
Published: November 2024

AbstractBackgroundFrom 2007 to 2017, sorafenib was the sole systemic therapy for hepatocellular carcinoma (HCC), but nine new therapies were approved from 2017 to 2022. No studies have yet examined population‐level treatment patterns for HCC since these approvals.MethodsFor this retrospective cohort, Surveillance, Epidemiology, and End Results (SEER)–Medicare data were used to identify patients who had HCC diagnosed between 2014 and 2019 with claims through 2020. The authors examined patient characteristics, comorbidities, and receipt of local (e.g., transplantation, resection, embolization) and systemic (e.g., sorafenib, lenvatinib, atezolizumab plus bevacizumab) therapies. Cohort characteristics, treatment patterns, and overall survival (OS) were analyzed, and χ2 tests and t‐tests were used to compare treatments between the 2014–2017 and 2018–209 cohorts. Adjusted Cox models were used to compare median OS between treatment groups.ResultsAmong 11,766 patients (men, 69.2%; White, 76.9%; median age, 71 years), 60.5% received treatment within 1 year, which remained stable over time (2014–2017, 60.4%; 2018–2019, 61.0%; p = .84). The use of local therapy also remained stable (2014–2017, 52.1%; 2018–2019, 52.8%; p = .43), whereas the use of systemic therapy slightly decreased (2014–2017, 17.0%; 2018–2019, 15.2%; p = .01). First‐line systemic treatments shifted significantly, with sorafenib use dropping from 84.5% (2014–2017) to 41.3% (2018–2019). The median OS among patients who received no treatment, systemic therapies first, or local therapies first was 2.2, 12.0, and 23.6 months, respectively. Patients who were diagnosed in 2019 had better OS (hazard ratio [HR], 0.80; 95% confidence interval [CI], 0.74–0.86) as did those who received systemic therapy first (HR, 0.33; 95% CI, 0.18–0.61), but survival was worse for those who received local therapy first (HR, 1.41; 95% CI, 1.08–1.84) compared with those who were diagnosed in 2014.ConclusionsLocal therapy patterns remained stable, but novel therapies replaced sorafenib as the preferred first‐line treatment, improving survival.
Impact of Geometric Attributes on Abdominal Aortic Aneurysm Rupture Risk: An In Vivo FSI‐Based Study
Authors: Wang Xiaochen , Ghayesh Mergen H. , Li Jiawen , Kotousov Andrei , Zander Anthony C. , Dawson Joseph A. , Psaltis Peter J. 
Published: November 2024

ABSTRACTReported in this paper is a cutting‐edge computational investigation into the influence of geometric characteristics on abdominal aortic aneurysm (AAA) rupture risk, beyond the traditional measure of maximum aneurysm diameter. A Comprehensive fluid–structure interaction (FSI) analysis was employed to assess risk factors in a range of patient scenarios, with the use of three‐dimensional (3D) AAA models reconstructed from patient‐specific aortic data and finite element method. Wall shear stress (WSS), and its derivatives such as time‐averaged WSS (TAWSS), oscillatory shear index (OSI), relative residence time (RRT) and transverse WSS (transWSS) offer insights into the force dynamics acting on the AAA wall. Emphasis is placed on these WSS‐based metrics and seven key geometric indices. By correlating these geometric discrepancies with biomechanical phenomena, this study highlights the novel and profound impact of geometry on risk prediction. This study demonstrates the necessity of a multidimensional assessment approach, future efforts should complement these findings with experimental validations for an applicable approach for clinical use.
HRCUNet: Hierarchical Region Contrastive Learning for Segmentation of Breast Tumors in DCE‐MRI
Authors: He Jiezhou , Luo Zhiming , Peng Wei , Su Songzhi , Zhao Xue , Zhang Guojun , Li Shaozi 
Published: November 2024

ABSTRACTSegmenting breast tumors from dynamic contrast‐enhanced magnetic resonance images is a critical step in the early detection and diagnosis of breast cancer. However, this task becomes significantly more challenging due to the diverse shapes and sizes of tumors, which make it difficult to establish a unified perception field for modeling them. Moreover, tumor regions are often subtle or imperceptible during early detection, exacerbating the issue of extreme class imbalance. This imbalance can lead to biased training and challenge accurately segmenting tumor regions from the predominant normal tissues. To address these issues, we propose a hierarchical region contrastive learning approach for breast tumor segmentation. Our approach introduces a novel hierarchical region contrastive learning loss function that addresses the class imbalance problem. This loss function encourages the model to create a clear separation between feature embeddings by maximizing the inter‐class margin and minimizing the intra‐class distance across different levels of the feature space. In addition, we design a novel Attention‐based 3D Multi‐scale Feature Fusion Residual Module to explore more granular multi‐scale representations to improve the feature learning ability of tumors. Extensive experiments on two breast DCE‐MRI datasets demonstrate that the proposed algorithm is more competitive against several state‐of‐the‐art approaches under different segmentation metrics.
Automatic Experimental Numerosity Generation and Numerical Training for Rodents
Authors: Liang Tuo , Rong Kang‐Lin , Qiao Jing‐Da , Ke Ya , Yung Wing‐Ho 
Published: November 2024

AbstractNon‐symbolic stimuli representing numerosities are invariably associated with continuous magnitudes, complicating the interpretation of experimental studies on numerosity perception. Although various algorithms for experimental numerosity generation have been proposed, they do not consider the quantifiable distribution of values of continuous magnitudes and the degree of numerosity‐magnitudes association. Consequently, they cannot thoroughly exclude the possibility of magnitudes integration or strategy switch between different magnitudes in numerical stimulus perception. Here, we introduce a protocol for numerosity generation, animal training, and behavior outcomes analysis that takes the aforementioned issues into consideration. This protocol has been applied to rodents and is applicable to other animals in numerosity studies. © 2024 Wiley Periodicals LLC.Basic Protocol 1: Algorithm for generating non‐symbolic numerical stimuliAlternate Protocol: General algorithm for generating non‐symbolic numerical stimuliBasic Protocol 2: Numerical training and testing for rodents
Clinical and Patient‐Reported Outcome Measures of Palatal Donor Site Healing Using Polyvinylpyrrolidone–Sodium Hyaluronate Gel as a Dressing Material Following Free Gingival Graft Harvesting: A Randomized Controlled Clinical Trial
Authors: Baroudi Mohammad , Othman Majd 
Published: November 2024

ABSTRACTObjectivesThis study evaluates the efficacy of polyvinylpyrrolidone–sodium hyaluronate (PVP‐SH) gel as a dressing material in enhancing both clinical and patient‐reported outcomes post‐free gingival graft (FGG) harvesting from the hard palate.Material and MethodsThis randomized clinical trial included 18 patients and spanned from June 2022 to August 2023. Patients received an FGG procedure to manage a lack of attached gingiva. Following graft harvesting, patients were divided into two groups: the control group, which received Coe‐Pak, and the test group, which was treated with PVP‐SH gel. The primary outcome measured was complete epithelialization. Secondary outcomes included the Landry healing scale, post‐operative pain level, and patient willingness to receive the same treatment again.ResultsThe test group reported significantly lower analgesic use (p < 0.001) and reduced pain severity (p < 0.001) compared to the control group. Furthermore, test group patients indicated a higher level of satisfaction regarding the prospect of retreatment. In contrast, the control group showed significantly slower progress in wound healing and epithelization (p < 0.05) compared to the test group.ConclusionsThe findings of this study suggest that PVP‐SH gel is a superior dressing material post‐FGG harvesting, yielding improved clinical and patient‐reported outcomes relative to Coe‐Pak.