bluuebunny/crossref_metadata_2025 huggingface dataset:
Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials
Authors: Mortazavi Bohayra
Published: December 2024

This review highlights recent advances in machine learning (ML)‐assisted design of energy materials. Initially, ML algorithms were successfully applied to screen materials databases by establishing complex relationships between atomic structures and their resulting properties, thus accelerating the identification of candidates with desirable properties. Recently, the development of highly accurate ML interatomic potentials and generative models has not only improved the robust prediction of physical properties, but also significantly accelerated the discovery of materials. In the past couple of years, ML methods have enabled high‐precision first‐principles predictions of electronic and optical properties for large systems, providing unprecedented opportunities in materials science. Furthermore, ML‐assisted microstructure reconstruction and physics‐informed solutions for partial differential equations have facilitated the understanding of microstructure–property relationships. Most recently, the seamless integration of various ML platforms has led to the emergence of autonomous laboratories that combine quantum mechanical calculations, large language models, and experimental validations, fundamentally transforming the traditional approach to novel materials synthesis. While highlighting the aforementioned recent advances, existing challenges are also discussed. Ultimately, ML is expected to fully integrate atomic‐scale simulations, reverse engineering, process optimization, and device fabrication, empowering autonomous and generative energy system design. This will drive transformative innovations in energy conversion, storage, and harvesting technologies.
Efficient Photocatalytic CH4‐to‐Ethanol Conversion by Limiting Interfacial Hydroxyl Radicals Using Gold Nanoparticles
Authors: Zhang Quan , Yang Chao , Chen Yangshen , Yan Yaqin , Kan Miao , Wang Huining , Lv Ximeng , Han Qing , Zheng Gengfeng
Published: December 2024

Photocatalytic CH4 oxidation to ethanol with high selectivity is attractive but substantially challenging. The activation of inert C−H bonds at ambient conditions requires highly reactive oxygen species like hydroxyl radicals (⋅OH), while the presence of those oxidative species also facilitates fast formation of C1 products, instead of the kinetically sluggish C−C coupling to produce ethanol. Herein, we developed a BiVO4 photocatalyst with surface functionalization of Au nanoparticles (BiVO4@Au), which not only enables photogeneration of ⋅OH to activate CH4 into ⋅CH3, but also in situ consumes those ⋅OH species to retard their further attack on ⋅CH3, resulting in an enhanced ⋅CH3/⋅OH ratio and facilitating C−C coupling toward ethanol. The ⋅CH3/⋅OH ratio is further improved by transporting CH4 via a gas‐diffusion layer to the photocatalytic interface, leading to even higher ethanol selectivity and production rates. At ambient conditions and without photosensitizers or sacrificial agents, the BiVO4@Au photocatalyst exhibited an outstanding CH4‐to‐ethanol conversion performance, including a peak ethanol yield of 680 μmol ⋅ g−1 ⋅ h−1, a high selectivity of 86 %, and a stable photoconversion of >100 h, substantially exceeding most of the previous reports. Our work suggests an attractive approach of in situ generation and modulation of the ⋅OH levels for photocatalytic CH4 conversion toward multi‐carbon products.
General and Versatile Nanoarchitectonics for Amino Acid‐Based Glasses via Co‐Assembly of Organic Counterions
Authors: Li Xianbao , Yang Yang , Zhao Zhiqi , Bai Shiwei , Li Qi , Li Junbai
Published: December 2024

Amino acid‐based biomolecular glasses represent an emerging material to meet the demand for sustainable development. However, most amino acids are difficult to vitrify due to their strong crystallization tendency, limiting further advancements of this field. In this study, we demonstrate that the introduction of counterions effectively suppresses crystallization, as hydrogen bonds within the system stabilize the disordered structures. Based on this, we propose a counterion co‐assembly strategy to synthesize a wide range of amino acid‐based glasses. This strategy enables the facile fabrication of glass with customizable shapes, high mechanical rigidity, and tunable multicolor fluorescence, ranging from blue to red depending on the excitation wavelength. Furthermore, this strategy allows the integration and enhancement of counterion properties within the glass matrix. Through the co‐assembly of phosphorescent counterions, we synthesized a series of long‐persistent luminescent glasses with significantly extended afterglow lifetimes. This work presents an effective approach for the synthesis of amino acid‐based glasses and provides insights into the development of supramolecular glasses with tailored functionalities.
Reactive Intermediate Confinement in Beta Zeolites for the Efficient Aerobic Epoxidation of α‐Olefins
Authors: Zhou Ziyu , Zhang Kun , He Peng , Chang Hongying , Zhang Min , Yan Tao , Zhang Xiangjie , Li Yongwang , Cao Zhi
Published: December 2024

The efficient conversion of long‐chain linear α‐olefins (LAOs) into industrially useful epoxides is of pivotal importance. Mukaiyama epoxidation based on the use of molecular oxygen as the sole oxidant and aldehyde as the cosubstrate offers a promising route for LAOs epoxidation. However, challenges associated with epoxide forming selectivity and aldehyde coupling efficiency have long impeded the adoption of Mukaiyama epoxidation in large‐scale applications. Herein, we show that confinement of key intermediates involved in the parallel epoxidation pathways within a Beta zeolite unlocks a selectivity of greater than 95 % towards the epoxides at the expense of minimal consumption of only 1.5 equivalents of the aldehyde, achieving an efficiency better than the state‐of‐the‐art homogeneous and heterogeneous catalysts. Moreover, the incorporation of Sn sites into the Beta zeolite framework further facilitates the adsorption activation process of the aldehyde cosubstrate, thereby increasing the concentration of acylperoxy radicals and accelerating the kinetic process of the epoxidation step. Consequently, this work not only provides an efficient and green epoxidation route over zeolite catalysts with easily available O2 as the oxidant, but also systematically reveals the fundamental understanding of the zeolite confinement effects on steering the reaction pathway, which benefits the further development of valorization of LAOs.
Gold‐Catalysed Intramolecular Reaction of Alkynes with Sulfoximines Acting as N‐ and O‐Transfer Reagents
Authors: Mackenroth Alexandra V. , Antoni Patrick W. , Shiri Farshad , Bendel Christoph , Mayer Christian , Gross Jürgen H. , Rominger Frank , Rudolph Matthias , Ariafard Alireza , Hashmi A. Stephen K.
Published: December 2024

Among the nucleophilic oxidants employed in the gold‐catalysed oxidation of alkynes, sulphur‐based reagents have played a substantial role since the beginning, granting access to the respective gold carbene intermediates. Herein, we describe the first example of the substance class of sulfoximines being used as atom transfer reagents to alkynes in gold catalysis. Based on the transformation of N‐(2‐alkynylphenyl) sulfoximines to 3H‐indol‐3‐ones, it is demonstrated that the sulfoximine functionality is capable of selectively transferring first its nitrogen moiety to the alkyne, forming the α‐imino gold carbene, which is then oxidised by the released sulfoxide moiety in a second step via a pseudo‐intramolecular mechanism—a distinctive feature that differentiates this work mechanistically from earlier studies. A combination of extensive experimental and theoretical studies provides evidence for this mechanistic rationale. As no external reagents for the 1,2‐difunctionalisation of the alkyne unit are required, a wide variety of functional groups are tolerated in the transformation, affording the desired 3H‐indol‐3‐ones in mostly good yields. It was further also showcased that it is possible to combine our methodology with additional transformations of the 3H‐indol‐3‐one core in one‐pot procedures, allowing facile access to C2‐quaternary indolin‐3‐one structures.
Palladium‐Imidazole Nanoparticles' Cytotoxic Effects on Colon Cancer Cells: Induction of Cell Cycle Arrest and Apoptosis Mediated via Mitochondria
Authors: Ismail Khaled M. , Hassan Safaa S. , Hanna Demiana H.
Published: December 2024

The present study emphasized the potential antitumor activity of compound A; [Pd (Im)2Cl2], a nano‐sized coordination compound with a size of 23.76 nm. Characterization was performed using elemental analysis, molar conductance, magnetic measurement, FTIR, Ultraviolet–visible (UV–vis) spectroscopy, thermal analysis, mass spectrometry, and NMR. The complex showed stability up to 300°C. Furthermore, the compound's formation spontaneity was supported by activation parameters calculated from TGA. The di‐aqua form of the separated solid complex, compound B [Pd (Im)2(H2O)2]2+, was successfully prepared. The geometry optimization of imidazole and its complexes showed that both complexes were more stable than free imidazole. The cis di‐aqua form of [Pd (Im)2(H2O)2]2+ exhibits superior stability with a more potent IC50 value of 5.72±0.68 μg/mL. This form demonstrates greater inhibitory impacts on Caco‐2 cancer cell proliferation compared to [Pd (Im)2Cl2]. Moreover, the cytoxicity of [Pd (Im)2(H2O)2]2+ against Caco‐2 cells was confirmed by a significant increase in LDH levels in treated Caco‐2 cells compared to untreated ones. Treatment with [Pd (Im)2(H2O)2]2+ in Caco‐2 cells markedly raised the percentage of early and late apoptotic cells, accompanied by Go/G1 phase arrest with a more intense comet nucleus. Apoptosis induction in [Pd (Im)2(H2O)2]2+ treated cells was mediated through increased reactive oxygen species (ROS) production. Moreover, [Pd (Im)2(H2O)2]2+ markedly raised the expression levels of cleaved Caspase‐3, Bax, and P53 in treated Caco‐2 cells, while concurrently dropping the levels of Bcl‐2, cyclin D1, and CDK4. Overall, these findings indicate that [Pd (Im)2(H2O)2]2+ triggers significant cytotoxicity in Caco‐2 cancer cells in a dose‐dependent manner, primarily via ROS‐mediated cell death, possibly via the mitochondrial pathway. Additionally, the active species in selected proteins related to apoptosis and cell cycle arrest were explored and compared with theoretical molecular docking results. The outcomes also validated the safety of using [Pd (Im)2(H2O)2]2+ against healthy cells, suggesting it as a promising treatment option for colon cancer in humans.
Adsorption Optimization of VNi‐Layered Double Hydroxide Encapsulated With Chitosan and Carboxymethyl Cellulose for Rhodamine B Dye Removal From Aqueous Solutions: Adsorption Isotherm, Kinetics, and Thermodynamics
Authors: Abu‐Melha Sraa
Published: December 2024

Industrial dye–contaminated wastewater needs creative techniques to effectively remove these contaminants. An easy co‐precipitation technique was used in this work to create the VNi‐layered double hydroxide (VNi‐LDH) adsorbent. VNi‐LDH was encapsulated with chitosan (CS) and carboxymethyl cellulose (CMC) that cross‐linked with itaconic acid as the cross linker via chemical crosslinking to form VNi‐LDH/CS‐CMC hydrogel beads. FT‐IR, SEM, XPS, BET, XRD, BET, and point of zero charge (pHzpc) were employed to characterize the prepared material. Examining VNi‐LDH/CS‐CMC's ability to remove rhodamine B (RB) from water waste as an adsorbent was the aim of the study. The highest adsorption capacity of RB on VNi‐LDH/CS‐CMC was found to be 653.8 mg/g. The research findings designated that the Langmuir isotherm models provided the most accurate representation of the RB adsorption procedure for VNi‐LDH/CS‐CMC. At a dosage of 0.8 g/L for the adsorbent and an equilibrium time of 100 min, it was established that the RB adsorption of VNi‐LDH/CS‐CMC hydrogel beads occurred at a pH of 8. The model of pseudo‐second order, demonstrating chemisorption with an adsorption energy of 30.34 kJ/mol along with a diffusion‐limited adsorption process, was most appropriate for the RB adsorption kinetics on VNi‐LDH/CS‐CMC hydrogel beads. The impact of temperature was also investigated, with an analysis of the thermodynamic variables (∆H°, ∆S°, and ∆G°) revealing a spontaneous increase in positive enthalpy and entropy charge, along with a decrease in ΔG°, as the temperature rose. The adsorption process outcomes were further optimized using response surface methodology (RSM) and the Box–Behnken design (BBD). It was proposed that the elimination of RB through VNi‐LDH/CS‐CMC may occur through different potential mechanisms, such as chemisorption, pore‐filling, π‐π bonding, electrostatic interactions, and hydrogen bonding. Given that the adsorbent was made of reusable materials and could be reused more than six times with high efficiency, the VNi‐LDH/CS‐CMC hydrogel beads offer a viable low‐cost option for removing RB dye from wastewater streams.
Two Stable Zn (II) Coordination Polymers as Dual‐Functional Luminescent Sensors for Efficient Detection of Nitrofurazone, Pefloxacin, and Cr2O72− in Water
Authors: Fan Xiao‐Fei , Cui Jia‐Ning , Cui Guang‐Hua
Published: December 2024

Two new Zn (II) coordination polymers, {[Zn (OBA)(L)]·H2O}n (1) and {[Zn2(TCPA)2(L)2]·H2O}n (2), were synthesized under hydrothermal condition. Here, L = 2‐(1H‐imidazol‐1‐yl)methyl)‐5,6‐dimethyl‐1H‐benzo[d]imidazole, H2OBA = 4,4′‐dicarboxydiphenyl ether, H2TCPA = tetrachloroterephthalic acid. Structural analyses revealed that 1 exhibits a 2D hcb topology of {63} while 2 displays a four‐connected 2D sql layer with the point symbol of {44.62}. Both 1 and 2 are extended to 3D supramolecular frameworks through hydrogen bonding interactions. These CPs demonstrate remarkable thermal and chemical stability across a wide pH range of 3 to 12. Notably, they can serve as dual‐functional luminescent sensors for the sensitive, selective, and recyclable detection of nitrofurazone (NFZ)/Cr2O72− ions (for 1) and pefloxacin (PEF)/Cr2O72− ions (for 2) in aqueous solutions. The limits of detection (LODs) of 1 towards NFZ and Cr2O72− ions are 2.20 × 10−7 and 4.90 × 10−7 mol·L−1, respectively. For 2, the LOD is 5.42 × 10−8 mol·L−1 for PEF and 3.40 × 10−7 mol·L−1 for Cr2O72− ions. It is worth noting that this is the first report of luminescent Zn (II)‐CPs based on L ligands for the sensing of NFZ, PEF, and Cr2O72− ions. And the quenching mechanism was deeply investigated.
The MOF‐Derived Ag@M‐N/Al‐O Catalyst for Highly Selective Electrocatalytic Reduction of CO2 to CO
Authors: Liu Yichen , Zhao Zhongqin , Zhu Yanyan , Xiang Ruifang , Dong Xiuyan , Parvez Mohammad Khalid , Al‐Dosari Mohammed S. , Pan Ying
Published: December 2024

For ensuring the economic feasibility of the electrochemical carbon dioxide reduction reaction (CO2RR), which can be used to reduce the catalyst load and increase the catalytic activity of CO2RR by using carrier materials. Here, we report the systematic alteration of metal chloride on bipyridine groups in MOF‐253(Al) using modified metal–organic frameworks (MOFs) as precursors and the introduction of Ag nanoparticles to prepare catalysts Ag@M‐N/Al‐O (M = Co, Ni, Zn, Cu). EDS spectra showed the uniform dispersion of Ag nanoparticles. In addition, the chemical structure of the catalyst was analyzed by XPS and PXRD, which proved the existence of M‐N and Al‐O bonds. The interaction with Ag nanoparticles leads to electron density reconstruction, and the stable *COOH intermediates with electron delocalization enhanced by polymetallic electron configuration modulation are conducive to CO production. The results show that Ag@Co‐N/Al‐O can achieve 85.6% FE for CO and has good stability within 12 h. This work provides a new idea for CO2RR material design using MOFs as a precursor catalyst.
Semi‐Stable Active Region Around the Co‐Rotation Latitude of Low‐Mass Close Binary KIC 7671594
Authors: Kaya N. Ö. , Dal H. A.
Published: December 2024

We present the new findings from the light variation of KIC 7671594. We have analyzed the light curve of the system, which is likely a low‐mass eclipsing close binary. We have detected a spotted active region migration on the active component. This spotted active region on the stellar surface appears to be stable during the first 2.70 years, but it exhibits rapid migration during the last 0.85 years of the observing season. The OPEA model was derived using 1128 flares and their corresponding parameters. In the model, the value was found to be 2.46703 ± 0.25234 s, and the was calculated as 7332.28 s. The flare frequency was determined to be 0.03719 , while was found to be 0.00028. We have concluded that KIC 7671594 is likely a low‐mass eclipsing binary system with a main sequence component that possesses an active region covered by some cool spots around its co‐rotation latitude.
Nucleic acid‐templated chemical reactions for nucleic acid detection
Authors: Ryu Ji Young , Park Ha Yeong , Shin Hayeong , Kim Ki Tae
Published: December 2024

Nucleic acid‐templated reactions are chemical processes driven by the increased effective concentration of reactants on nucleic acids through the sequence‐specific hybridization of nucleic acids. Because these reactions translate the signals of target nucleic acids to detectable specific outputs, such as fluorescence, they can be applied for nucleic acid sensing and imaging. Owing to their advantageous features, such as signal amplification, isothermal nonenzymatic operation, and diverse reaction outputs and designs, the templated reactions have considerable potential for designing next‐generation nucleic acid sensors with high sensitivity, selectivity, rapidity, and user‐friendliness. Thus, over the past two decades, numerous templated reactions have been developed for more efficient nucleic acid detection. This review highlights recent advances in nucleic acid‐templated reactions since 2020, focusing on the newly developed reactions and strategies for designing highly sensitive, selective, and accurate nucleic acid sensing systems. We also summarize templated reaction research since 2015 and explore how integrating these reactions with other signal amplification systems and readout methods has led to the development of practical nucleic acid sensors with improved properties. According to the analysis of each type of templated reactions (ligation, releasing, and transformation), design trends are discussed that inform the outlook for the future development of nucleic acid sensors utilizing templated reactions.
Cancer situation in China: an analysis based on the global epidemiological data released in 2024
Authors: Diao Xiayao , Guo Chao , Jin Yukai , Li Bowen , Gao Xuehan , Du Xin , Chen Zhenchong , Jo Minju , Zeng Yi , Ding Chao , Liu Wenwu , Guo Jianrong , Li Shanqing , Qiu Haibo
Published: December 2024

Background

Cancer remains a major cause of mortality and a significant economic burden in China. Exploring the disparities in cancer patterns and control strategies between China and developed countries may offer valuable insights for policy formulation and enhance cancer management efforts. This study examined the incidence, mortality, and disability‐adjusted life year (DALY) burden of cancer in China, and compared these metrics with those observed in the United States (US) and the United Kingdom (UK).

Methods

Data on cancer incidence, mortality, and DALYs for China, the US, and the UK were sourced from the GLOBOCAN 2022 online database and the Global Burden of Disease 2021 study (GBD 2021). We utilized Joinpoint regression models to analyze trends in cancer incidence and mortality across these countries, calculating annual percent changes (APCs) and determining the optimal joinpoints.

Results

In 2022, China recorded around 4,824,703 new cancer cases and 2,574,176 cancer‐related deaths, contributing to 71,037,170 DALYs. China exhibited a lower cancer incidence rate compared to the US and the UK. Although cancer‐related mortality in China is slightly lower than that in the UK, it is significantly higher than that in the US. Additionally, China experienced significantly higher DALY rates compared to both the US and UK. The cancer landscape in China was also undergoing significant changes, with a rapid rise in the incidence and burden of lung, colorectal, breast, cervical, and prostate cancers. Meanwhile, the incidence and burden of stomach cancer continued to decline. Although the incidence of liver and esophageal cancers was decreasing, the burden of liver cancer was increasing, while the burden of esophageal cancer remained largely unchanged.

Conclusions

The cancer profile of China is shifting from that of a developing country to one more typical of a developed country. The ongoing population aging and the rise in unhealthy lifestyles are expected to further escalate the cancer burden in China. Consequently, it is crucial for Chinese authorities to revise the national cancer control program, drawing on successful strategies from developed countries, while also accounting for the regional diversity in cancer types across China.
Fibroblast Growth Factor Receptor 4 Promotes Triple‐Negative Breast Cancer Progression via Regulating Fatty Acid Metabolism Through the AKT/RYR2 Signaling
Authors: Ye Jinhui , Wu Song , Quan Qiang , Ye Feng , Zhang Jinhui , Song Cailu , Fan Yidan , Cao Huijiao , Tang Hailin , Zhao Jianfu
Published: December 2024

Background

Triple‐negative breast cancer (TNBC) is the most aggressive subtype of breast cancer. Previous studies have found that fibroblast growth factor receptor 4 (FGFR4) plays a crucial role in tumor development and metastasis. However, the potential role and underlying mechanisms of FGFR4 in the progression of TNBC remain unclear.

Methods

Statistical analysis of FGFR4 expression data in public databases was used to reveal its role in TNBC. qRT‐PCR was used to detect FGFR4 expression levels. The impact of FGFR4 level changes on TNBC cell proliferation was assessed using CCK‐8 and colony formation assays, while Transwell invasion assays and JC‐1 staining were employed to analyze the effects of FGFR4 level changes on the invasiveness and survival capability of TNBC cells. Differentially expressed genes were subjected to Gene Ontology, KEGG, and GSEA enrichment analyses to identify associated signaling pathways. Additionally, Oil Red O staining, fatty acid metabolite detection, and Western blot analysis were used to investigate the impact of FGFR4 and its inhibitor fisogatinib, as well as the AKT activator SC79, on the metabolic reprogramming of fatty acids in TNBC cells.

Results

FGFR4 was found to be upregulated in breast cancer and correlated with poorer patient outcomes. Inhibition of FGFR4 resulted in reduced cell growth and invasion in TNBC cells. It also led to increased lipid accumulation, upregulated lipid biosynthesis‐related genes, and downregulated lipolysis‐related genes. Mechanistically, FGFR4 inhibition suppressed the activation of the AKT/RYR2 signaling pathway. Reactivating the AKT pathway reversed the suppressive effects of FGFR4 inhibition on TNBC progression.

Conclusion

Dysregulated FGFR4 activates the AKT/RYR2 axis, leading to tumor proliferation, invasion, and altered lipid metabolism in TNBC. FGFR4 inhibition could potentially serve as a novel therapeutic strategy for TNBC treatment.
Effective Antiviral Therapy Improves Immunosuppressive Activities in the Immune Microenvironment of Hepatocellular Carcinoma by Alleviating Inflammation and Fibrosis
Authors: Wang Zhu‐tao , Guan Ruo‐yu , Gan Wei , Yang Zhang‐fu , Sun Bao‐ye , Wu Jing‐fang , Zhang Dai , Sun Guo‐qiang , Gao Xu‐kang , Huang Jin‐long , Liu Gao , Zhou Cheng , Zhou Jian , Fan Jia , Yi Yong , Hu Bo , Qiu Shuang‐Jian
Published: December 2024

Background and Aims

The immune microenvironment (IME) plays a crucial role in the progression of hepatocellular carcinoma (HCC). In HCC, the IME is often compromised by hepatitis B virus (HBV) infection, chronic inflammation, and fibrosis. Both antiviral therapy (AVT) and the alleviation of inflammation and fibrosis (AIF) have been shown to improve prognosis. However, the relationship among the IME of HCC, AVT, and AIF remains unclear.

Methods

A total of 140 and 110 primary HBV‐related HCC patients were enrolled as training and validation sets, respectively, to establish a HCC‐immune microenvironment score (H‐IME score). Immunohistochemistry was performed to assess the number of granzyme B+ (GrB+) and Foxp3+ cells, as well as the expression of CTLA‐4, PD‐1, LAG3, TIGIT, TIM3, and VISTA. Another cohort consisting of 114 recurrent HBV‐related HCC patients with paired primary and recurrent tissues was used to study the relationship among the IME of HCC, AVT, and AIF.

Results

The H‐IME score, including GrB, Foxp3, CTLA‐4, PD‐1, LAG3, and TIGIT, was established to evaluate the IME. A higher H‐IME score indicates stronger immunosuppressive activities. Both AVT and AIF were found to inhibit immunosuppressive activities in the IME. Compared to primary tumors, the H‐IME scores of recurrent tumors in the effective AVT group (e‐AVT, classified by HBV DNA) with AIF decreased, while the scores increased in the non‐AVT group without AIF.

Conclusions

The IME of HCC is closely related to AVT and AIF. e‐AVT can enhance anti‐tumor activities in the IME by alleviating inflammation and fibrosis.
Associations Between Oncology Outreach and Patient‐Sharing Measures of Care Coordination
Authors: Scodari Bruno T. , Schaefer Andrew P. , Kapadia Nirav S. , O'Malley A. James , Moen Erika L.
Published: December 2024

Background

Oncology outreach is a common strategy for addressing cancer workforce shortages, where traveling oncologists commute across clinical settings to extend their services. Despite its known benefits specifically for rural patients, oncology outreach reallocates physician resources to satellite clinics and may negatively impact the coordination of cancer care.

Methods

In this retrospective study, we identified patients with incident breast, colorectal, and lung cancers from 2016–2019 nationwide Medicare claims and linked them to oncologists using Part B. We considered encounters occurring outside the physician's primary hospital service area as “outreach visits” and calculated the proportion of outreach visits by oncology specialty for contiguous US hospital referral regions (HRRs) using 2016–2017 claims. We constructed a nationwide physician patient‐sharing network from 2018–2019 claims and computed median care density—a measure of physician team familiarity—and local transitivity—a measure of physician cohesion/clustering—for each HRR as proxies for care coordination. Generalized linear models were used to explore the associations between oncology outreach and care coordination measures at the HRR level.

Results

We found that HRRs with high medical oncology outreach were associated with 16% decreases in care density (95% CI: 5–25) and 4% decreases in local transitivity (95% CI: 1–8) compared to HRRs with low medical oncology outreach. HRRs with high radiation and surgical oncology outreach were not associated with network‐based measures of care coordination.

Conclusions

While medical oncology outreach increases access for underserved patient populations, it potentially fragments care delivery across clinical settings. Health systems may consider this trade‐off to inform decisions concerning the implementation of outreach programs or policies aimed at hedging against fragmentation in markets with active outreach arrangements.
Robinin Isolated From Solanum Asperum Exhibits Pharmacological Actions in the Central Nervous System of Adult Zebrafish (Danio rerio)
Authors: Lemos Cecília Guimarães , Wlisses da Silva Antonio , Maciel Jéssica Bezerra , Ferreira Maria Kueirislene Amâncio , Nunes da Rocha Matheus , Marinho Márcia Machado , Marinho Emmanuel Silva , Pinto Francisco das Chagas Lima , Loiola Otília Deusdênia , de Castro Gomes Andreia Ferreira , de Menezes Jane Eire Silva Alencar , dos Santos Hélcio Silva
Published: December 2024

This study investigated the anxiolytic, anticonvulsant and memory preservation effects of the flavonoid robinin. The compound, administered at doses of 4, 20 and 40 mg/kg, did not show toxicity after 96 h of monitoring. In behavioural experiments with zebrafish, robinin did not cause significant changes in motor functions, but it impairs locomotor activity and demonstrates anxiolytic properties, evidenced by the increase in the time spent in the clean zone of the protector. A minimum effective dose (4 mg/kg) was blocked by flumazenil (FMZ), providing interaction with GABAA receptors and decreasing an anxiolytic profile similar to that of diazepam, without causing sedation. In addition, a dose of 40 mg/kg was able to reverse seizures, increasing the latency to enter the seizure stages, an effect that was also blocked by FMZ. Robinin (40 mg/kg) also prevented memory variation in an inhibitory avoidance test. In silico absorption, distribution, metabolism and excretion tests indicated that robinine presents gradual intestinal absorption and low distribution in the central nervous system. In molecular docking, the compound was exposed in the layer with CAII and GABAA receptors, corroborating the anxiolytic and anticonvulsant effects. The results suggest that robinine has therapeutic potential in the treatment of anxiety and seizures, in addition to offering memory protection, representing an advantageous alternative to benzodiazepines, with a promising neuroprotective potential for the pharmaceutical industry.
Quadruplex DNA Hybrid Catalysts for Enantioselective Reactions
Authors: Wang Zixiao , Dong Xingchen , Chen Yashao , Wang Changhao
Published: December 2024

Beyond the pivotal genetic roles of DNA, its duplex structures as chiral scaffolds interacting with metal complexes give rise to DNA hybrid catalysts for a set of aqueous‐phase enantioselective reactions. Besides DNA duplex, DNA quadruplexes including G‐quadruplex and i‐motif show tunable structures with variable non‐canonical base pairs. In this concept, based on the interaction between metal species and DNA, we classify the construction strategies of quadruplex DNA hybrid catalysts into supramolecular, covalent and coordinative modes. Furthermore, we analyze the relationship between DNA quadruplexes and their enantioselective catalytic performance. Finally, we summarize the current challenges and look forward to the future directions in DNA‐based enantioselective catalysis.
An Upgraded Solid‐Phase Assembly of Chelators (DOTA and NOTA) Enabled Bacterial Uptake Studies of Radiolabeled Peptide
Authors: Pati Bibekananda , Kumar Anuj , Chowdhury Arnab , Tripathi Nitesh Mani , Gour Vinod , Mukherjee Archana , Bandyopadhyay Anupam
Published: December 2024

Among popular radio metal chelators, DOTA and NOTA have been remarkably considered in radionuclide therapy and imaging studies due to several advantages in pharmacology. Here, we developed a practical and general method for assembling DOTA and NOTA in the solid phase peptide (pseudo‐dilute conditions) using a wide range of solvents with easily accessible and economical feedstocks, which mitigated unprecedented challenges associated with previously reported methods. This upgraded approach enabled an efficient installation of these two chelators on various bioactive peptide sequences. Finally, we assessed the antimicrobial activity of the DOTA‐ and NOTA‐attached Combi peptides to B. subtilis, which was intact. The authenticity of the assembled DOTA framework was assessed by labeling 177Lu and in vitro bacterial uptake in E. coli and S. aureus. 177Lu‐labeled DOTA‐Combi peptide exhibited promising uptake for developing a bacterial infection imaging agent while negligible hemolysis activity even at >200 μM. This contribution will be valued for developing peptide radiopharmaceuticals with operational simplicity and economic approaches.
Gender‐Based Specificities of Fractional Flow Reserve Measurement
Authors: Mangiacapra Fabio , Toth Gabor G. , Paolucci Luca , Wyffels Eric , Bartunek Jozef , Vanderheyden Marc , De Bruyne Bernard , Barbato Emanuele
Published: December 2024

Background

The relationship between angiographic findings and fractional flow reserve (FFR) according to gender is currently unknown.

Aims

To examine gender‐based differences in the concordance between angiographic and functional assessment of coronary stenosis severity.

Methods

We examined 3770 coronary stenoses of stable patients undergoing both quantitative coronary angiography and FFR measurements in at least one coronary stenosis.

Results

Median FFR values were higher in female as compared with male patients (0.84 vs. 0.81, p < 0.001) in the overall cohort and in the first three quartiles of diameter stenosis (DS). At receiver operator characteristics (ROC) analysis, DS was effective in predicting ischemic FFR values in both men and women. A 50% DS was the optimal cut off to identify functionally significant stenoses in the entire cohort and in male patients. In females, a higher DS threshold (≥ 59%) significantly improved lesions classification (69.4% vs. 72.4%, p = 0.034), yet at the cost of an increased false negatives rate (10.5% vs. 20.8%, p < 0.001). A lower cut‐off of 50% showed a superior diagnostic accuracy for ischemic FFR values (i.e., FFR values ≤ 0.80, AUC: 0.697 vs. 0.661, p = 0.006). Female gender was independently associated with a reduced risk of ischemic FFR (OR 0.51 95% CI [0.43−0.61]).

Conclusions

Female patients show higher FFR values across different DS thresholds compared to male patients. A DS ≥ 50% is the best threshold to identify ischemic FFR in both males and females. A higher threshold of DS (≥ 59%) is associated with a significant improvement in lesion classification, despite leading to increased false negatives rate.
Silicon‐Based Linkers for Tunable Acid‐Sensitive Drug Release from Polymeric Nanoparticles
Authors: Timmers Matt , Kong Marco , Schuckman Peter , Meulemans Tommi , Rijcken Cristianne , Hennink Wim E. , Vermonden Tina , Liskamp Rob M. J.
Published: December 2024

Active Pharmaceutical Ingredients (APIs) may benefit from a carrier to improve their pharmacokinetic and pharmacodynamic properties. Core‐crosslinked polymeric micelles (CCPMs) are carriers for hydrophobic small molecule APIs. In CCPMs, APIs are generally covalently coupled to the core of the micelles by use of a linker, which can be tailored to adjust the release rate of the API. Acid triggered release is promising because of local acidic environment in the tissue of interest, and expected uptake via endocytosis. In the present study, silyl‐based linkers were synthesized, and attached to gemcitabine as model API to investigate the tunability of release by introduction of different substituents. Attachment was achieved via an Si ether bond, with the linker coupled to the primary alcohol functionality on gemcitabine. By varying the substituents on the silyl atom, we could vary the release half‐life (t1/2) of native gemcitabine from <1 hour–>96 hours at pH 5.0 at 37 °C, compared to a t1/2 of 24–>240 hours at pH 7.4 at 37 °C, respectively. The steric hinderance caused by substituents contributed to an increase of t1/2 at pH 5.0, as the largest substituents resulted in the slowest release. Extension to other APIs and other carriers is clearly possible.
A Pair of Dinuclear Fe(II) Enantiomers: Syntheses and Structures of ΛΔ/ΔΛ‐Bis(Dihydridoborate) Complexes
Authors: Kaur Urminder , Gayen Sourav , Sharma Himanshu , Vanka Kumar , Ghosh Sundargopal
Published: December 2024

In our effort to establish a direct synthetic approach for bis(dihydridoborate) complexes of first‐row transition metals, we have investigated the reactivity of [Cp*Fe(dppe)Cl] (dppe =1,2‐bis(diphenylphosphino)ethane) with Na[BH3L] (L =2‐mercaptopyridine (mp) and 2‐mercaptobenzothiazole (mbz)) that led to the formation of iron(II) dihydridoborate complexes, [Cp*Fe{κ3‐S,H,H‐(H2BH(L))}] 1 a‐b (L=mp (1 a) and L=mbz (1 b)). Further, in an attempt to isolate the bis(dihydridoborate) complex of iron by the insertion of borane into the κ2‐N,S‐chelated iron complex, [(dppe)Fe{κ2‐N,S‐(mp)}2] (2), we have isolated and structurally characterized a rare example of dimeric iron bis(dihydridoborate) complex, [Fe{κ3‐S,H,H‐(H2BH(mp))}2]2, ΛΔ/ΔΛ‐3 as pair of enantiomers. Interestingly, these enantiomers ΛΔ/ΔΛ‐3 have two trans‐[Fe{κ3‐S,H,H‐(H2BH(mp))}2] moieties bridged through sulfur atoms of 2‐mercaptopyridinyl ligands, where the iron centres are hepta‐coordinated. The natural bond‐orbital (NBO) analyses of ΛΔ‐3 and ΔΛ‐3 show considerable electron donation from the filled σB‐H bonding orbital to vacant
orbital of iron with a substantial contribution from the hydrogen atoms. The localized orbital bonding analysis (LOBA) method suggests that all the iron centres are in +2 oxidation state.
Protocol: Machine learning for selecting moderators in meta‐analysis: A systematic review of methods and their applications, and an evaluation using data on tutoring interventions
Authors: Dietrichson Jens , Klokker Rasmus , Filges Trine , Bengtsen Elizabeth , Pigott Therese D.
Published: December 2024

Objectives

This is the protocol for a Campbell systematic review. The objectives are as follows: The first objective is to find and describe machine and statistical learning (ML) methods designed for moderator meta‐analysis. The second objective is to find and describe applications of such ML methods in moderator meta‐analyses of health, medical, and social science interventions. These two parts of the meta‐review will primarily involve a systematic review and will be conducted according to guidelines specified by the Campbell Collaboration (MECCIR guidelines). The outcomes will be a list of ML methods that are designed for moderator meta‐analysis (first objective), and a description of how (some of) these methods have been applied in the health, medical, and social sciences (second objective). The third objective is to examine how the ML methods identified in the meta‐review can help researchers formulate new hypotheses or select among existing ones, and compare the identified methods to one another and to regular meta‐regression methods for moderator analysis. To compare the performance of different moderator meta‐analysis methods, we will apply the methods to data on tutoring interventions from two systematic reviews of interventions to improve academic achievement for students with or at risk‐of academic difficulties, and to an independent test sample of tutoring studies published after the search period in the two reviews.
PROTOCOL: Financial coaching for enhancing household finances and health/well‐being: A systematic review and meta‐analysis
Authors: Birkenmaier Julie , Maynard Brandy R. , Shanks Hannah , Greer Elizabeth
Published: December 2024

This is the protocol for a Campbell systematic review. The objectives are as follows. The primary objective of this review is to answer the following research questions: (1) What is the extent of financial coaching intervention research? (2) What are the effects on financial outcomes of financial coaching embedded within community settings? (3) What are the effects on financial outcomes of financial coaching embedded within healthcare settings? (4) What are the effects on health/well‐being‐related outcomes of financial coaching embedded within community settings? (5) What are the effects on health/well‐being‐related outcomes of financial coaching embedded within healthcare settings? (6) What study or intervention characteristics are associated with variation in the effects of financial coaching (i.e., design (RCT and QED), publication status (published or unpublished), dosage and duration of financial coaching intervention (continuous variable), age, financial coaching elements, and setting of intervention (healthcare or non‐healthcare)?
Salt/Co‐Crystal Discrimination Made Easy by 17O Solid‐State NMR
Authors: Grosu Ioana‐Georgeta , Iuga Dinu , Tatman Ben P. , Miclaus Maria O. , Brown Steven P. , Filip Claudiu
Published: December 2024

A 17O solid‐state NMR method for salt/co‐crystal discrimination in binary compounds of carboxylic acids is presented. The method incorporates a quick and relatively inexpensive labelling protocol for mechanochemical 17O enrichment of the carboxyl oxygen positions, as previously described by Metro et al. Angew. Chem. 2017, 56, 6803, followed by a visual interpretation of the recorded 17O solid‐state magic‐angle spinning (MAS) NMR spectra in terms of the nature of the enriched oxygen sites in the prepared binary compound. Care must be taken where variable‐temperature changes in the 17O MAS spectra are observed. Nevertheless, we observe that, at low temperatures, the averaging effect of chemical exchange of the carboxyl/carboxylate moieties can be avoided and two well separated 17O lines are obtained for a carboxylic acid, whereas the almost equivalent carboxylate oxygen sites give rise to a single NMR signal. The method is illustrated in two cases, one in which salts can be identified also from their 1H solid‐state NMR spectra by the absence of high ppm resonances due to hydrogen bonding, and another one, the more general case of organic crystals with multiple hydrogen bonding, where only 17O solid‐state NMR spectra can be employed for salt/co‐crystal discrimination. A quantitative analysis of 17O solid‐state NMR spectral parameters can provide useful information in structural studies by NMR crystallography approaches.
Federal Cervical Cancer Collaborative: Improving cervical cancer prevention through vaccination, screening, and management in safety‐net settings of care
Authors: Hendrix Ellen L. , Chollette Veronica Y. , Wentzensen Nicolas , Loukissas Jennifer K. , McGee‐Avila Jennifer K. , Tookmanian Elise , Temkin Sarah M. , Douthard Regine A. , Rossy Madeline , Donald Cheryl , Kobrin Sarah C. , Segebrecht Jane W.
Published: December 2024

The Federal Cervical Cancer Collaborative (FCCC) was established by the Health Resources and Services Administration Office of Women’s Health and its interagency partners within the U.S. Department of Health and Human Services. Its primary mission, aligned with the goals of the Cancer Moonshot (https://www.cancer.gov/research/key‐initiatives/moonshot‐cancer‐initiative/implementation/prevention‐early‐detection), is to accelerate control of cervical cancer within safety‐net settings of care. This interagency partnership works in close collaboration to reduce disparities in cervical cancer care, particularly among populations that are geographically isolated, economically challenged, and medically underserved. The FCCC bridges federal priorities of cancer research from the National Institutes of Health National Cancer Institute to health care delivery in Health Resources and Services Administration–supported and safety‐net settings of care. In this commentary, FCCC activities are discussed to improve cervical cancer prevention and control through vaccination, screening, and management of preinvasive cervical disease in safety‐net settings of care. These activities include the development and implementation of an evidence‐based, action‐oriented provider toolkit and federal opportunities report. The FCCC’s efforts to increase the readiness of safety‐net settings of care to implement the 2019 American Society for Colposcopy and Cervical Pathology Risk‐Based Management Consensus Guidelines for patients with abnormal cervical cancer screening results are discussed. Also described are the results from a survey of National Cancer Institute–designated cancer centers, designed to inform future efforts to strengthen referrals and care coordination with safety‐net settings of care.
Neuroarchitecture of the Central Complex in the Madeira Cockroach Rhyparobia maderae: Tangential Neurons
Authors: Jahn Stefanie , Althaus Vanessa , Seip Ann‐Katrin , Rotella Saron , Heckmann Jannik , Janning Mona , Kolano Juliana , Kaufmann Aurelia , Homberg Uwe
Published: December 2024

Navigating in diverse environments to find food, shelter, or mating partners is an important ability for nearly all animals. Insects have evolved diverse navigational strategies to survive in challenging and unknown environments. In the insect brain, the central complex (CX) plays an important role in spatial orientation and directed locomotion. It consists of the protocerebral bridge (PB), the central body with upper (CBU) and lower division (CBL), and the paired noduli (NO). As shown in various insect species, the CX integrates multisensory cues, including sky compass signals, wind direction, and ego‐motion to provide goal‐directed vector output used for steering locomotion and flight. While most of these data originate from studies on day‐active insects, less is known about night‐active species such as cockroaches. Following our analysis of columnar and pontine neurons, the present study complements our investigation of the cellular architecture of the CX of the Madeira cockroach by analyzing tangential neurons. Based on single‐cell tracer injections, we provide further details on the internal organization of the CX and distinguished 27 types of tangential neuron, including three types of neuron innervating the PB, six types of the CBL, and 18 types of the CBU. The anterior lip, a brain area unknown in flies and highly reduced in bees, and the crepine are strongly connected to the cockroach CBU in contrast to other insect species. One tangential neuron of the CBU revealed a direct connection between the mushroom bodies and the CBU.
TwinSec‐IDS: An Enhanced Intrusion Detection System in SDN‐Digital‐Twin‐Based Industrial Cyber‐Physical Systems
Authors: Krishnaveni S , Sivamohan S. , Jothi B. , Chen Thomas M. , Sathiyanarayanan Mithileysh
Published: December 2024

The increasing complexity and interconnectivity of industrial cyber‐physical systems (ICPSs), while enhancing operational security and reliability, have also introduced significant cybersecurity challenges. Software‐defined networking (SDN), a transformative technology for centralized and dynamic resource management, is particularly vulnerable as centralized control planes can become single points of failure. The integration of Digital Twin technology, which creates virtual replicas of physical systems for real‐time monitoring and prediction, further exacerbates security risks. To address these issues, we present TwinSec‐IDS, an advanced intrusion detection framework designed for SDN‐Digital‐Twin‐based ICPS. TwinSec‐IDS provides comprehensive and proactive intrusion detection, thereby enhancing the resilience of industrial networks. This paper introduces an ensemble approach, leveraging hybrid deep learning models—such as Bi‐GRU‐CNN, Bi‐GRU‐LSTM, and Bi‐GRU‐LSTM‐CNN—integrated with ensemble‐based feature selection techniques. The system employs weighted majority voting to combine predictions from multiple models, improving detection accuracy. To ensure optimal feature selection, the framework incorporates explainable AI and multiple filter methods, including mutual information, chi‐square tests, and correlation coefficients, aggregated through a voting mechanism. TwinSec‐IDS demonstrates high accuracy in detecting and categorizing anomalies and effectively responds to potential threats. Extensive evaluations show that TwinSec‐IDS significantly improves the security and resilience of SDN‐Digital‐Twin‐based ICPS, addressing critical cybersecurity concerns and making industrial processes safer and more reliable.