bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interlayer Magnetic Exchange Mechanism of Bilayer Transition‐Metal Trihalides
Authors: Si Jun‐Shan , Wu Xu‐Cai , Li Shu‐Zong , Li Hongxing , Zhang Wei‐Bing 
Published: March 2024

AbstractLayer‐ and stacking‐dependent interlayer magnetism observed in bilayer has attracted a lot of attention recently. Although considerable efforts have been made, the interlayer exchange mechanism still lacks a clear physical picture. In this paper, orbital overlap‐dependent super‐super‐exchange (SSE) interactions are proposed to understand the interlayer magnetism of bilayer (M = Cr, Fe, and Mo; X = Cl, Br, and I) with different stacking orders. The detailed atom‐ and orbital‐resolved magnetic exchange couplings are evaluated to reveal the underlying mechanism. The results suggest that the interlayer magnetic ground state of all bilayers are antiferromagnetism (AFM) due to the electronic configuration of cation. While and are found to possess stacking‐dependent interlayer magnetism due to the competition between AFM and ferromagnetism (FM), the dominant interlayer AFM exchange couplings are the and for and , respectively, indicating different underlying mechanisms. These distinct interlayer magnetism can be consistently understood by the number and strength of SSE paths, which can be determined by the rule based on the orbital overlap of mediating anions. Moreover, the atom‐ and orbital‐resolved magnetic exchange couplings are also evaluated in detail, which are in good agreement with the above qualitative mechanism. This work provides detailed information and insight for understanding the stacking‐dependent interlayer magnetism, which is beneficial for the application of 2D magnetic materials.
Efficient Removal of Organic and Inorganic Pollutants from Water Using Fe3O4@SiO2@CS@EDTA Nanocomposite: Optimization via Response Surface Methodology (RSM)
Authors: Ebrahimzadeh Farzaneh , Baramakeh Leila 
Published: March 2024

AbstractThe elimination of pollution from wastewater holds significant value, especially when targeting colored and heavy metals originating from industrial activities. This study aims to optimize the degradation of both organic and inorganic pollutants in water by utilizing Fe3O4@SiO2@CS@EDTA (NCM@EDTA) core‐shell nanocomposite adsorbents. The NCM@EDTA adsorbents were synthesized in a step‐by‐step process and characterized using various techniques. Field emission scanning electron microscopy (FESEM) revealed an increase in average size to 137 nm, and transmission electron microscopy (TEM) confirmed the presence of a core‐shell structure. Additional characterization techniques included XRD, XPS, FT‐IR, EDX, BET analysis, and VSM, establishing the presence of functional groups, elemental analysis, and magnetic properties. Optimization of pollutant removal was conducted using response surface methodology (RSM), considering factors such as NCM@EDTA amount, reaction time, and temperature. Under optimized conditions, significant removal efficiency for Congo red, Safranin, and Cu2+ – representing cationic, anionic, and inorganic pollutants – was observed. The adequacy of the models was evaluated using p‐Value, F‐value, adjusted R2, and correlation coefficient (R2) for every pollutant, indicating a strong agreement between experimental data and predicted values. Additionally, the process of adsorbent recycling was studied, revealing that the internal structure remains unchanged throughout the removal and recovery process.
Onosma demirizii: Chemical composition, antioxidant and enzyme inhibitory activity
Authors: Ozer Mehmet Sabih , Karan Remzi Can , Ceylan Olcay , Sarikurkcu Cengiz , Sihoglu Tepe Arzuhan , Aboul‐Soud Mourad A. M. , Ghneim Hazem K. 
Published: March 2024

AbstractThe primary objectives of the present work were to determine the chemical composition, antioxidant potential and enzyme inhibitory activity of three extracts derived from Onosma demirizii (Boraginaceae), including methanol, water and ethyl acetate, and to chemically characterize the phytochemicals underlying this activity. A rapid, reproducible, simple, and sensitive method, which had been previously validated, was employed to identify 31 phenolics based on liquid chromatography electrospray ionization tandem mass spectrometry (LC‐ESI‐MS/MS). The conducted analysis of LC‐ESI‐MS/MS indicated that the methanol extract of O. demirizii was the richest in terms of both flavonoids and phenolics (42.75 mg GAEs/g extract and 59.90 mg QEs/g extract, respectively). The compounds with greatest abundance in methanol extract were hesperidin (177957 mg/g extract), chlorogenic acid (31815 mg/g extract), hyperoside (10199 mg/g extract), rosmarinic acid (8857 mg/g extract) and pinoresinol (2502 mg/g extract). Moreover, methanol extract exhibited the greatest activity in all antioxidant assays except for ferrous ion‐chelating assay. The EC50/IC50 values of the extract in CUPRAC and FRAP reducing power, phosphomolybdenum, DPPH and ABTS radical scavenging assays were determined to be 0.85, 1.47, 0.47, 1.78, and 1.67 mg/mL, respectively. However, the ferrous ion‐chelating assay was superior for water extract (1.07 mg/mL). Contrary to the results obtained from the assays of antioxidant activity, ethyl acetate extract was observed to be effective in enzymatic inhibition tests. The extract exhibited the highest activity against AChE and BChE (IC50 values 1.04 and 1.47 mg/mL, respectively). These extracts and compounds can be useful for the management of human diseases that are linked to oxidative stress.
Schwesinger Bases – Phosphazene Bases Stabilized by Multiple Counterpoise Hyperconjugative Interactions
Authors: Muhammed Shahila , Manojkumar Hrithik , Parameswaran Pattiyil 
Published: March 2024

AbstractElectronic structure and proton affinity of Schwesinger bases (Pn bases where n=1–4 indicates the number of phosphorous atoms) were studied using quantum mechanical calculations carried out at M06/def2‐TZVPP//BP86‐D3(BJ)/def2‐TZVPP level of theory. Each phosphorous atom is in the ligating environment of four tricoordinated/dicoordinated nitrogen atoms having one/two lone pairs. While the lone pairs on the tricoordinated/dicoordinated nitrogen atoms act as hyperconjugative donors, the P−N σ* orbitals act as hyperconjugative acceptors. These phosphazene bases are highly stabilized by synergetic hyperconjugative interactions which can accordingly be termed as counterpoise hyperconjugation. The number and the extent of pseudo‐π‐delocalization resulting from hyperconjugative interactions get enhanced as P1 changes to P4. Moreover, additional pseudo‐π‐delocalization starts to appear as P1 changes to P4. The phosphazene P2 has one Ndi(σ)−P−Ndi(σ)−P pseudo‐π‐delocalization which is similar to that of classical π‐delocalization in 1,3‐butadiene. On the other hand, phosphazene P3 has two pseudo‐π‐delocalization similar to that of 1,3‐butadiene and one pseudo‐π‐delocalization similar to that of 1,3‐pentadienyl cation. There are three pseudo‐π‐delocalization similar to that of 1,3‐butadiene and another three pseudo‐π‐delocalization similar to that in 1,3‐pentadienyl cation in P4. Consequently, pseudo‐π‐delocalization is present in all the tetrahedral symmetry planes of P4. Hence, P4 can be considered as a three‐dimensional pseudo‐π delocalized system. Even though the lone pair orbitals are stabilized by hyperconjugative interactions, they are susceptible to protonation. Among the dicoordinated and tricoordinated nitrogen atoms, the proton affinity of the dicoordinated nitrogen atom connected to the tBu group is much higher (257.4 kcal/mol–291.6 kcal/mol), and the proton affinity values increase on going from P1 to P4. The very high proton affinity of this dicoordinated nitrogen atom indicates its superbasic character.
Insight on Heterocycles as p53‐MDM2 Protein‐Protein Interaction Inhibitors: Molecular Mechanism for p53 Activation
Authors: Basha N. Jeelan , Mohan R. M. 
Published: March 2024

AbstractTranscription factor p53, also known as tumor suppressor protein. Encoded by the TP53 gene, the guardian of genome p53 regulates many gene pathways. Nevertheless, the molecular mechanisms of p53 functioning have been known for a few decades, and the exact role of p53 in cancer therapy is unclear. Also, comprehensive literature on heterocycles as p53‐MDM2 protein‐protein interaction inhibitors is limited. This review covers the molecular mechanism for the p53‐MDM2 interaction and its inhibition by the heterocyclic small molecules. We hope the present comprehensive study will help to develop heterocycles as anticancer drugs that induce apoptosis in tumor cells.
Biosynthesis, Characterization and Optimization of Silver Nanoparticles with Strong Antibacterial Activity Using Cell Extracts of Cyanobacterial Chroococcus sp.
Authors: Çiğdem Uğur , Yılmaz Öztürk Betül , Dağ İlknur 
Published: March 2024

AbstractThe synthesis of Cyanobacteria‐mediated nanoparticles has attracted great attention due to its ecofriendly, cost‐effective and biocompatible properties. Silver nanoparticles (AgNPs) are used in different areas such as medicine, household products, disinfectants or food storage. The present study aimed the biosynthesis of AgNPs from Cyanobacterial Chroococcus sp. and their antimicrobial activities on some important pathogen bacterial species. According to the obtained data, optimal conditions for synthesis of AgNPs were extract rate 3 : 1 v/v (cell extract/AgNO3), silver salt concentration 10 mM, pH 7, temperature 60 °C and time 30 minutes. The surface plasmon resonance peak of AgNPs was observed at 420–430 nm, and AgNPs were well‐dispersed spherical with an average size of 11–13 nm in diameter by TEM. SEM‐EDX analysis revealed a strong signal of silver. With FTIR analyzes, shift in the absorption bands after the AgNPs formation was confirmed. X‐ray diffraction analysis exhibited that the AgNPs were cubic crystalline shape. Zeta potential of AgNPs showed ‐ 20 mV. The AgNPs strong showed antibacterial activity on an opportunistic bacterial pathogens of Micococcus luteus, Bacillus subtilis and Pseudomonas aeroginosa. The effective and rapid synthesis of Chroococcus‐mediated AgNPs and their strong antimicrobial effects can create an important potential for their use in biomedical and environmental applications.
Nanomaterials in 4D Printing: Expanding the Frontiers of Advanced Manufacturing
Authors: Guo Shengbo , Cui Haitao , Agarwal Tarun , Zhang Lijie Grace 
Published: March 2024

AbstractAs an innovative technology, four‐dimentional (4D) printing is built upon the principles of three‐dimentional (3D) printing with an additional dimension: time. While traditional 3D printing creates static objects, 4D printing generates “responsive 3D printed structures”, enabling them to transform or self‐assemble in response to external stimuli. Due to the dynamic nature, 4D printing has demonstrated tremendous potential in a range of industries, encompassing aerospace, healthcare, and intelligent devices. Nanotechnology has gained considerable attention owing to the exceptional properties and functions of nanomaterials. Incorporating nanomaterials into an intelligent matrix enhances the physiochemical properties of 4D printed constructs, introducing novel functions. This review provides a comprehensive overview of current applications of nanomaterials in 4D printing, exploring their synergistic potential to create dynamic and responsive structures. Nanomaterials play diverse roles as rheology modifiers, mechanical enhancers, function introducers, and more. The overarching goal of this review is to inspire researchers to delve into the vast potential of nanomaterial‐enabled 4D printing, propelling advancements in this rapidly evolving field.
Ultrathin and Biodegradable Bismuth Oxycarbonate Nanosheets with Massive Oxygen Vacancies for Highly Efficient Tumor Therapy
Authors: Shi Shuzhi , Li Xin , Zhang Yi , Huang Haiyan , Liu Jinliang , Zhang Jing , Wang Zhigang , Niu Haitao , Zhang Yong , Mei Qingsong 
Published: March 2024

AbstractNanomaterials doped with high atom number elements can improve the efficacy of cancer radiotherapy, but their clinical application faces obstacles, such as being difficult to degrade in vivo, or still requiring relatively high radiation dose. In this work, a bismuth oxycarbonate‐based ultrathin nanosheet with the thickness of 2.8 nm for safe and efficient tumor radiotherapy under low dose of X‐ray irradiation is proposed. The high oxygen content (62.5% at%) and selective exposure of the facets of ultrathin 2D nanostrusctures facilitate the escape of large amounts of oxygen atoms on bismuth nanosheets from surface, forming massive oxygen vacancies and generating reactive oxygen species that explode under the action of X‐rays. Moreover, the exposure of almost all atoms to environmental factors and the nature of oxycarbonates makes the nanosheets easily degrade into biocompatible species. In vivo studies demonstrate that nanosheets could induce apoptosis in cancer cells after low dose of X‐ray irradiation without causing any damage to the liver or kidney. The tumor growth inhibition effect of radiotherapy increases from 49.88% to 90.76% with the help of bismuth oxycarbonate nanosheets. This work offers a promising future for nanosheet‐based clinical radiotherapies of malignant cancers.
Metal‐Organic Framework Based Mucoadhesive Nanodrugs for Multifunction Helicobacter Pylori Targeted Eradication, Inflammation Regulation and Gut Flora Protection
Authors: Zhou Yanan , Zhang Wei , He Cong , Shu Chunxi , Xu Xinbo , Wang Huan , Fei Xiao , Li Nianshuang , Hu Yi , Xie Chuan , Lu Nonghua , Wang Xiaolei , Zhu Yin 
Published: March 2024

AbstractThe prevalence of drug‐resistant bacteria presents a significant challenge to the antibiotic treatment of Helicobacter pylori (H. pylori), while traditional antimicrobial agents often suffer from shortcomings such as poor gastric retention, inadequate alleviation of inflammation, and significant adverse effects on the gut microbiota. Here, a selenized chitosan (CS‐Se) modified bismuth‐based metal‐organic framework (Bi—MOF@CS‐Se) nanodrug is reported that can target mucin through the charge interaction of the outer CS–Se layer to achieve mucosal adhesion and gastric retention. Additionally, the Bi—MOF@CS‐Se can respond to gastric acid and pepsin degradation, and the exposed Bi—MOF exhibits excellent antibacterial properties against standard H. pylori as well as clinical antibiotic‐resistant strains. Remarkably, the Bi—MOF@CS‐Se effectively alleviates inflammation and excessive oxidative stress by regulating the expression of inflammatory factors and the production of reactive oxygen species (ROS), thereby exerting therapeutic effects against H. pylori infection. Importantly, this Bi—MOF@CS‐Se nanodrug does not affect the homeostasis of gut microbiota, providing a promising strategy for efficient and safe treatment of H. pylori infection.
MRI‐Guided Tumor Therapy Based on Synergy of Ferroptosis, Immunosuppression Reversal and Disulfidptosis
Authors: Guo Shuai , Li Zongheng , Zhou Ruilong , Feng Jie , Huang Lin , Ren Bin , Zhu Jiaoyang , Huang Ya , Wu Guochao , Cai Haobin , Zhang Qianqian , Ke Yushen , Guan Tianwang , Chen Peier , Xu Yikai , Yan Chenggong , Ou Caiwen , Shen Zheyu 
Published: March 2024

AbstractTriple negative breast cancer (TNBC) cells have a high demand for oxygen and glucose to fuel their growth and spread, shaping the tumor microenvironment (TME) that can lead to a weakened immune system by hypoxia and increased risk of metastasis. To disrupt this vicious circle and improve cancer therapeutic efficacy, a strategy is proposed with the synergy of ferroptosis, immunosuppression reversal and disulfidptosis. An intelligent nanomedicine GOx‐IA@HMON@IO is successfully developed to realize this strategy. The Fe release behaviors indicate the glutathione (GSH)‐responsive degradation of HMON. The results of titanium sulfate assay, electron spin resonance (ESR) spectra, 5,5’‐Dithiobis‐(2‐nitrobenzoic acid (DTNB) assay and T1‐weighted magnetic resonance imaging (MRI) demonstrate the mechanism of the intelligent iron atom (IA)‐based cascade reactions for GOx‐IA@HMON@IO, generating robust reactive oxygen species (ROS). The results on cells and mice reinforce the synergistic mechanisms of ferroptosis, immunosuppression reversal and disulfidptosis triggered by the GOx‐IA@HMON@IO with the following steps: 1) GSH peroxidase 4 (GPX4) depletion by disulfidptosis; 2) IA‐based cascade reactions; 3) tumor hypoxia reversal; 4) immunosuppression reversal; 5) GPX4 depletion by immunotherapy. Based on the synergistic mechanisms of ferroptosis, immunosuppression reversal and disulfidptosis, the intelligent nanomedicine GOx‐IA@HMON@IO can be used for MRI‐guided tumor therapy with excellent biocompatibility and safety.
Securing LYTAC with Logic‐Identification System for Cancer Cell‐Selective Membrane Protein Degradation
Authors: Fang Yanyun , Zhang Yue , Bi Shiyi , Peng Bo , Wang Caixia , Ju Huangxian , Liu Ying 
Published: March 2024

AbstractLysosome‐targeting chimera (LYTAC) links proteins of interest (POIs) with lysosome‐targeting receptors (LTRs) to achieve membrane protein degradation, which is becoming a promising therapeutic modality. However, cancer cell‐selective membrane protein degradation remains a big challenge considering expressions of POIs in both cancer cells and normal cells, as well as broad tissue distribution of LTRs. Here a logic‐identification system is designed, termed Logic‐TAC, based on cell membrane‐guided DNA calculations to secure LYTAC selectively for cancer cells. Logic‐TAC is designed as a duplex DNA structure, with both POI and LTR recognition regions sealed to avoid systematic toxicity during administration. MCF‐7 and MCF‐10A are chosen as sample cancer cell and normal cell respectively. As input 1 for logic‐identification, membrane proteins EpCAM, which is highly expressed by MCF‐7 but barely by MCF‐10A, reacts with Logic‐TAC to expose POI recognition region. As input 2 for logic‐identification, Logic‐TAC binds to POI, membrane protein MUC1, to expose LTR recognition region. As output, MUC1 is connected to LTR and degraded via lysosome pathway selectively for cancer cell MCF‐7 with little side effect on normal cell MCF‐10A. The logic‐identification system also demonstrated satisfactory in vivo therapeutic results, indicating its promising potential in precise targeted therapy.
Multi‐Functional and Flexible Nano‐Silver@MXene Heterostructure‐Decorated Graphite Felt for Wearable Thermal Therapy
Authors: Xie Zuoxiang , Yao Lei , Fang Houzhi , Yang Zhi , Zhou Xuemei , Lin Lin , Xie Junwen , Zhang Yinhang 
Published: March 2024

AbstractWearable heaters with multifunctional performances are urgently required for the future personal health management. However, it is still challengeable to fabricate multifunctional wearable heaters simultaneously with flexibility, air‐permeability, Joule heating performance, electromagnetic shielding property, and anti‐bacterial ability. Herein, silver nanoparticles (AgNPs)@MXene heterostructure‐decorated graphite felts are fabricated by introducing MXene nanosheets onto the graphite felts via a simple dip‐coating method and followed by a facile in situ growth approach to grow AgNPs on MXene layers. The obtained AgNPs@MXene heterostructure decorated graphite felts not only maintain the intrinsic flexibility, air‐permeability and comfort characteristics of the matrixes, but also present excellent Joule heating performance including wide temperature range (30–128 °C), safe operating conditions (0.9–2.7 V), and rapid thermal response (reaching 128 °C within 100 s at 2.7 V). Besides, the multifunctional graphite felts exhibit excellent electromagnetic shielding effectiveness (53 dB) and outstanding anti‐bacterial performances (>95% anti‐bacterial rate toward Bacillus subtilis, Escherichia coli and Staphy‐lococcus aureus). This work sheds light on a novel avenue to fabricate multifunctional wearable heaters for personal healthcare and personal thermal management.
Tuning Local Atomic Structures in MoS2 Based Catalysts for Electrochemical Nitrate Reduction
Authors: Tian Xiaoyin , Zhang Jing , Rigby Kali , Rivera Daniel J. , Gao Guanhui , Liu Yifeng , Zhu Yifan , Zhai Tianshu , Stavitski Eli , Muhich Christopher , Kim Jae‐Hong , Li Qilin , Lou Jun 
Published: March 2024

AbstractIn recent years, there has been a substantial surge in the investigation of transition‐metal dichalcogenides such as MoS2 as a promising electrochemical catalyst. Inspired by denitrification enzymes such as nitrate reductase and nitrite reductase, the electrochemical nitrate reduction catalyzed by MoS2 with varying local atomic structures is reported. It is demonstrated that the hydrothermally synthesized MoS2 containing sulfur vacancies behaves as promising catalysts for electrochemical denitrification. With copper doping at less than 9% atomic ratio, the selectivity of denitrification to dinitrogen in the products can be effectively improved. X‐ray absorption characterizations suggest that two sulfur vacancies are associated with one copper dopant in the MoS2 skeleton. DFT calculation confirms that copper dopants replace three adjacent Mo atoms to form a trigonal defect‐enriched region, introducing an exposed Mo reaction center that coordinates with Cu atom to increase N2 selectivity. Apart from the higher activity and selectivity, the Cu‐doped MoS2 also demonstrates remarkably improved tolerance toward oxygen poisoning at high oxygen concentration. Finally, Cu‐doped MoS2 based catalysts exhibit very low specific energy consumption during the electrochemical denitrification process, paving the way for potential scale‐up operations.
Heterostructure Engineering of NiCo‐LDHs for Enhanced Energy Storage Performance in Aqueous Zinc‐Ion Batteries
Authors: Deng Xiaoyang , Zhang Pengfei , Wan Zihao , Ma Zizai , Wang Xiaoguang 
Published: March 2024

AbstractAqueous zinc‐ion batteries (AZIBs) are considered a promising device for next‐generation energy storage due to their high safety and low cost. However, developing high−performance cathodes that can be matched with zinc metal anodes remains a challenge in unlocking the full potential of AZIBs. In this study, a typical transition metal layered double hydroxides (NiCo−LDHs) can be in situ reconstructed to NiCo−LDHs/Ni(Co)OOH heterostructure using an electrochemical cycling activation (ECA) method, serving as a novel cathode material for AZIBs. The optimized ECA−NiCo−LDHs cathode demonstrates a high capacity of 181.5 mAh g−1 at 1 A g−1 and retains 75% of initial capacity after 700 cycles at 5 A g−1. The abundant heterointerfaces of the NiCo−LDHs/Ni(Co)OOH material can activate additional active sites for zinc‐ion storage and accelerate ion diffusion. Theoretical calculations also suggest the heterostructure can boost charge transfer and regulate ion−adsorption capability, thereby improving the electrochemical performance. Additionally, the flexible AZIBs device exhibits good service performance. This study on interface engineering introduces a new possibility for utilizing LDHs in AZIBs and offers a novel strategy for designing electrode materials.