bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structure‐Guided Discovery of a Potent Inhibitor of the Ferric Citrate Binding Protein FecB in Vibrio Bacteria
Authors: Jiang Jinyan , Okuda Suguru , Itoh Hideaki , Okamoto Ken , Nakanishi Hiromi , Suzuki Michio , Lu Peng , Nagata Koji 
Published: September 2024

AbstractInfections caused by Gram‐negative bacteria present a significant risk to human health worldwide. Novel strategies are needed to deal with the challenge caused by drug‐resistant bacteria. Here, we report a new approach to combat infections by targeting iron‐binding proteins to suppress bacterial growth. We investigated the function of the conserved periplasmic binding protein FecB from Vibrio alginolyticus. FecB was known to play a crucial role in the bacterial growth and to relate with biofilm formation. We then solved the crystal structures and elucidated the binding mechanism of FecB with ferric ion chelated by citrate. The results indicated that FecB binds weakly to one citrate molecule and strongly to the Fe3+‐(citrate)2 complex. Based on these results, a structure‐based virtual screening approach was conducted against FecB to identify small molecules that block ferric citrate uptake. Further evaluations in vivo and in vitro demonstrated that salvianolic acid C significantly suppressed bacterial growth, indicating that targeting bacterial nutrient absorption is a promising strategy for identifying potential antibacterial drugs.
Harnessing the Unconventional Cubic Phase in 2D LaNiO3 Perovskite for Highly Efficient Urea Oxidation
Authors: Wu Zhiao , Fan Miao , Jiang Huiyu , Dai Jiao , Liu Kaisi , Hu Rong , Qin Shutong , Xu Weilin , Yao Yonggang , Wan Jun 
Published: September 2024

AbstractPhase engineering is a critical strategy in electrocatalysis, as it allows for the modulation of electronic, geometric, and chemical properties to directly influence the catalytic performance. Despite its potential, phase engineering remains particularly challenging in thermodynamically stable perovskites, especially in a 2D structure constraint. Herein, we report phase engineering in 2D LaNiO3 perovskite using the strongly non‐equilibrium microwave shock method. This approach enables the synthesis of conventional hexagonal and unconventional trigonal and cubic phases in LaNiO3 by inducing selective phase transitions at designed temperatures, followed by rapid quenching to allow precise phase control while preserving the 2D porous structure. These phase transitions induce structural distortions in the [LaO]+ layers and the hybridization between Ni 3d and O 2p states, modifying local charge distribution and enhancing electron transport during the six‐electron urea oxidation process (UOR). The cubic LaNiO3 offers optimal electron transport and active site accessibility due to its high structural symmetry and open interlayer spacing, resulting in a low onset potential of 1.27 V and a Tafel slope of 33.1 mV dec−1 for UOR, outperforming most current catalysts. Our strategy features high designability in phase engineering, enabling various electrocatalysts to harness the power of unconventional phases.
Schiff Base of 3‐Aminopropylalkoxysilanes and 3‐Aminopropylsilatranes: Importance of Investigations and the Potential Applications
Authors: Vchislo Nadezhda V. , Adamovich Sergey N. , Fedoseeva Victoria G. , Oborina Elizaveta N. , Rozentsveig Igor B. , Verpoort Francis 
Published: September 2024

ABSTRACTThe escalating fascination with Schiff bases stems from their versatile applications in medicine, pharmacology, biology, fine organic synthesis, and industrial processes. This minireview seeks to provide an in‐depth exploration of the synthesis of Schiff bases, specifically focusing on their derivation from 3‐aminopropylalkoxysilanes or 3‐aminopropylsilatranes. Additionally, the review delves into the utilization of Schiff bases in crafting metal complexes, unraveling their practical significance in various domains. Spanning from 1995 to 2024, this review is aimed at encapsulating the evolution of knowledge and advancements in the chemistry of Schiff bases during this period.
Tailoring thin film composite membranes for enhanced removal of heavy metals from water
Authors: Sahar Tooba , Tamime Rahma , Usman Muhammad , AlMohamadi Hamad , Nawaz R. , Anjum Tanzila , Khan Asim Laeeq 
Published: September 2024

AbstractIn response to the pressing need for effective removal of heavy metals from water sources, this study focuses on the optimization of Thin Film Composite nanofiltration membranes, known for their porous polymer support and selective ultrathin layers. The objective was to enhance the rejection of heavy metal ions, a critical issue in water treatment. The parameters of the interfacial polymerization (IP) process, including monomer concentration, reaction time, curing temperature, and curing duration, were tailored to determine the most effective membrane configuration. Polyimide (P84) was employed as the support material, with the IP involving trimesoyl chloride (TMC) and piperazine (PIP). Comprehensive characterization through Fourier Transform Infrared (FTIR) spectroscopy, Scanning Electron Microscopy (SEM), and water contact angle measurements provided information on the functional groups, surface and cross‐sectional morphologies, and hydrophilic properties of the membranes. The optimized fabrication conditions, involving 0.2 w/v% TMC and 2.0 w/v% PIP monomer concentrations, a 2‐minute IP reaction time, and a 40°C curing temperature for 10 minutes, led to the membranes achieving arsenic and chromium rejections of 89.7% and 99%, respectively. This was accomplished while maintaining a high pure water permeability of approximately 16.9 Lm−2h−1bar−1. These promising results highlight the potential of these optimized nanofiltration membranes for industrial applications, addressing a critical environmental challenge.
Chitosan‐based spray‐dried solid dispersions of apigenin in a 3D printable drug delivery system
Authors: Alali Amer S. , Muqtader Ahmed Mohammed , Fatima Farhat , Anwer Md. Khalid , Ibnauf Mutasim , Aboudzadeh M. Ali 
Published: September 2024

AbstractThis study aims to develop chitosan‐based apigenin (AGN) spray‐dried solid dispersions (SDSDs) within a 3D pill. AGN SDSDs were prepared using 1:1 (AC1), 1:1.5 (AC2), and 1:2 (AC1) apigenin/chitosan weight ratios. The results of the process yield were found to be (87.5%, 94.2%, and 95.86%) and of drug assay were obtained as (95.2 ± 1.34%), (99.5 ± 0.85%) and (97.6 ± 2.42%) for AC1, AC2 and AC3, respectively. FTIR revealed compatibility between chitosan and apigenin. DSC and XRD revealed an amorphous state of developed solid dispersions. In contrast, SEM images reflected irregular‐block and near‐spherical‐shape elongated particles in the selected AC2. The antimicrobial examination reflected that AC2 was more effective against Gram‐positive, −negative, and fungal strains. AC2 SDSDs had more antioxidant property compared to pure AGN. The anti‐proliferative activity against A549 lung cancer cell lines showed a better anticancer activity by AC2 SDSDs. Selected AC2 SDSD was filled in a 3D shell pill and was further characterized in terms of stability. The product had a sustained release and similar release profiles after 3 months of storage. The findings suggest that AC2 SDSDs could be a promising candidate for further development as a 3D‐printed drug delivery system for treating multiple disease conditions.
Fantasy and anti‐capitalist resistance: Some implications for psychoanalytic liberation psychology
Authors: Malherbe Nick 
Published: September 2024

AbstractDrawing from liberation psychology as well as progressive traditions within psychoanalysis, psychoanalytic liberation psychology represents a paradigmatic approach to practice, one that moves away from regressive disciplinary orthodoxies and toward the flows of desire and emotion that characterize emancipatory political spaces. For psychoanalytic liberation psychology, the manner by which fantasy is engaged within anti‐capitalist movements remains, somewhat curiously, under‐considered. In this article, I reflect on my work with a South African social movement to flesh out some of the progressive and regressive valances of fantasy in the context of social movement building. Specifically, I consider how psychoanalytic liberation psychology may and may not be of use to anti‐capitalist resistance movement actors whose political activity is undergirded by a bricolage of fantasies, breakdowns in fantasy, and holding reality accountable to liberatory fantasies. I conclude by speculating what fantasy might mean for future psychoanalytic liberation psychology work.
iNOS/PGE2 inhibitors as a novel template for analgesic/anti‐inflammatory activity: Design, synthesis, in vitro biological activity and docking studies
Authors: Erdogan Ayca , Ozhan Yagmur , Sipahi Hande , Gurdal Enise Ece , Sippl Wolfgang , Koksal Meric 
Published: September 2024

AbstractDue to the serious gastrointestinal side effects associated with prolonged use of current anti‐inflammatory therapies, various strategies such as the regulation of nitric oxide (NO) and prostaglandin E2 (PGE2) production have been explored in the field of anti‐inflammatory drug development. In this study, a series of disubstituted 1,3,4‐oxadiazoles (3a–f and 4a–f) and their cyclized 1,2,4‐triazole derivatives (5a–e and 6a–e) were synthesized and tested for their NO, PGE2, and interleukin‐6 (IL‐6) releasing inhibition ability. All of the compounds were observed to reduce lipopolysaccharide (LPS)‐induced nitrite production in a concentration‐dependent manner. Moreover, compounds 3b (50 μM) and 6d (1 μM) exhibited 63% and 49% inhibition, respectively, while indomethacin showed 52% at 100 μM. Based on a preliminary NO inhibition assay, 10 of the compounds (3a, 3b, 3e, 4b, 4d, 6a–e) were selected to be evaluated for in vitro PGE2, IL‐6, and inducible nitric oxide synthase (iNOS) inhibition. Notably, compound 6d proved to be the most active of the series with the lowest dose (1 µM), in comparison to the other further tested compounds (5–100 µM) and the reference drug indomethacin (100 µM). The inhibitory activity of the compounds was supported by docking simulations into the binding site of the iNOS protein receptor (Protein Data Bank [PDB]ID: 3E7G). The data showing that 4d reduced iNOS levels the most can be explained by the H‐bond with Tyr347 through oxadiazole and π–halogen interactions through the p‐bromo, in addition to aromatic interactions with protoporphyrin IX.
Y‐Shaped Acceptor‐π‐Donor‐π‐Acceptor Configured Anthraquinone‐Tethered Phenothiazine Molecular Scaffold for High‐Performance Organic Pseudocapacitors
Authors: Ambore Sumit D. , Bhosale Sidhanath V. , Bhosale Sheshanath V. 
Published: September 2024

AbstractFor the first time acceptor‐π‐donor‐π‐acceptor (A‐π‐D‐π‐A) based Y‐type organic electrode material have been designed and successfully utilized in supercapacitor (SC) application. This Y‐type molecular architecture coined as AQ‐Im‐PTZ‐Im‐AQ based on anthraquinone (AQ) (A)‐imidazole (Im) (π)‐phenothiazine (PTZ) (D)‐imidazole (Im) (π)‐anthraquinone (AQ) (A) in combination with graphite foil (GF). As‐fabricated PTZ‐Im‐AQ/GF and AQ‐Im‐PTZ‐Im‐AQ/GF electrode have shown the good energy storage properties in three‐electrode supercapacitor system. Moreover, two‐electrode symmetric supercapacitor (SSC) device based on AQ‐Im‐PTZ‐Im‐AQ/GF electrode exhibited specific capacitance (Csp) of 68.97 F g−1 at 1 A g−1 current density. The specific electron density (ED) of SSC was observed to be 12.06 Wh kg−1 at a specific power density (PD) of 1798.50 W kg−1. The SSC device exhibited 81.62 % of Csp retention after 5000 galvanostatic charge‐discharge (GCD) cycles. For real world applications, AQ‐Im‐PTZ‐Im‐AQ/GF electrode was tested in symmetric Csp coin cell with applied potential voltage window of −0.4 to 1.0 V was found to be 112.32 F g−1 at 0.5 A g−1. Moreover, it realized high specific capacitance and high energy density of 19.66 Wh kg−1 at 891.94 W kg−1 power density. As a results, AQ‐Im‐PTZ‐Im‐AQ/GF make as an attractive electrode material for application in next‐generation SCs.
Synthesis of Saxitoxin Biosynthetic Intermediates: Reveal the Mechanism for Formation of its Tricyclic Skeleton in Biosynthesis
Authors: Hirozumi Ryosuke , Hakamada Mayu , Minowa Takashi , Cho Yuko , Kudo Yuta , Konoki Keiichi , Oshima Yasukatsu , Nagasawa Kazuo , Yotsu‐Yamashita Mari 
Published: September 2024

AbstractThe synthesis and biosynthesis of the complex saxitoxin (STX) structure have garnered significant interest. Previously, we hypothesized that the tricyclic skeleton of STX originates from the monocyclic precursor 11‐hydroxy‐IntC’2 during biosynthesis, although direct evidence has been lacking. In this study, we identified conditions to synthesize a proposed tricyclic biosynthetic intermediate, 12,12‐dideoxy‐decarbamoyloxySTX (dd‐doSTX), along with its 6‐epimer (6‐epi‐dd‐doSTX) and a bicyclic compound, in a single step from di‐Boc protected 11‐hydroxy‐IntC’2. The reaction mechanism involves successive aza‐Michael addition of a guanidino amine to the conjugated olefin. Notably, both dd‐doSTX and 6‐epi‐dd‐doSTX were detected in a toxin‐producing cyanobacterium, suggesting that the biosynthetic enzymes may generate these compounds via similar mechanisms.
Cold and Liquid Crystal Properties of Square‐Planar Copper(II) Versus Nickel(II)‐ Iminophenolate/Naphthalen‐2‐Olate Schiff Base Complexes
Authors: Haque Imdadul , Enamullah Mohammed , Resma Amina Khan , Jhumur Nisat Taslum , Woschko Dennis , Mohabbat Abdulrahman , van Leusen Jan , Kögerler Paul , Janiak Christoph 
Published: September 2024

AbstractReaction of the phenolate or naphthalen‐2‐olate based Schiff base ligands, (E)‐1‐((2‐ethylphenylimino)methyl)phenol (HL1) or (E)‐1‐((2‐ethylphenylimino)methyl)naphthalen‐2‐ol (HL2) with nickel(II) and copper(II) acetate provides the complexes bis[(E)‐1‐((2‐ethylphenylimino)methyl)phenolato‐ĸ2N,O]Ni/Cu(II), [Ni(L1)2] (1) and [Cu(L1)2] (2), or bis[(E)‐1‐((2‐ethylphenylimino)methyl)naphthalen‐2‐olato‐ĸ2N,O]Ni/Cu(II), [Ni(L2)2] (3) and [Cu(L2)2] (4), respectively. Single crystal X‐ray structure determinations for 1, 3 and 4 reveal N2,O2‐metal coordination of two chelating Schiff base ligands in a square‐planar geometry. Powder X‐ray diffractograms confirm the phase purity of the bulk microcrystalline samples. Thermal analyses by differential scanning calorimetry (DSC) and polarized light microscopic (PLM) indicate the copper(II) complexes to exhibit cold crystal (2) and liquid crystal (4) property. Cyclic voltammograms suggest an irreversible electrochemical process with two one electron charge transfer processes in N,N‐dimethylformamide. Variable temperature magnetic measurements at the solid‐state prove the diamagnetic nature of the low‐spin Ni2+ centres in 1 or 3, as expected from the square‐planar coordination geometry with rather strong ligands. The complexes expose medium level of antioxidant activity in methanol. Optimized geometry and excited state property by DFT/TD‐DFT correspond well to the experimental results of the electronic and molecular structure at the ground state.
Copper‐Catalyzed Aerobic Cross‐Dehydrogenation Coupling of Indoles for Synthesis of 2,3′‐Bisindoles
Authors: Huang Xinxiang , Yang Yingying , He Qiping , Liu Chang , Yuan Mingquan , Jin Yi 
Published: September 2024

Abstract2,3’‐Bisindoles with C−C linkages have attracted interest in medicinal chemistry, yet their synthesis is intricate with many steps. Notably, direct C−H/C−H cross‐coupling of non‐directed heteroaromatics remains challenging, often requiring precious metals and oxidants to enhance coupling efficiency. Herein, we present a copper‐catalyzed C−H/C−H cross‐coupling method for N‐substituted indoles without directing groups, facilitated by molecular oxygen under gentle conditions. It showed reasonable functional group compatibility and provided one‐pot access to a variety of 2,3′‐bisindoles derivatives in moderate to good yields.
Mechanistic Perspectives: Integration and Repairing Adaptation of Self‐Healing Electrolytes for Zinc Ion Batteries
Authors: Arif Muhammad , Yang Liujuan , Zhang Qi , Wang Haiyan 
Published: September 2024

AbstractSelf‐healing is a magical function that endows energy storage devices with extraordinary resilience and has become a promising strategy for advancing battery technology. This short review focus on the recent developments made in self‐healing chemistry for electrolytes in term of extrinsic and intrinsic dynamical concepts. Firstly, the fundamental mechanism of electrolyte self‐healing and repairing adaptation is introduced. The extrinsic self‐healing mechanism adopts capsule‐vascular networking while intrinsic self‐healing lean physical and chemical routes. The Former healing adaptation, generally follows strong physical networking and covalent linkages, which are more prevalent and practical, compared to the latter case of self‐healing. In addition to that, this review also evaluates the estimated healing capabilities and statistics using thermodynamic protocols. Finally, we propose some possible future research directions and development strategies to further apply the self‐healing phenomenon for zinc ion batteries.
Altered glycosylation in cancer: molecular functions and therapeutic potential
Authors: Xu Xuemeng , Peng Qiu , Jiang Xianjie , Tan Shiming , Yang Wenjuan , Han Yaqian , Oyang Linda , Lin Jinguan , Shen Mengzhou , Wang Jiewen , Li Haofan , Xia Longzheng , Peng Mingjing , Wu Nayiyuan , Tang Yanyan , Wang Hui , Liao Qianjin , Zhou Yujuan 
Published: September 2024

AbstractGlycosylation, a key mode of protein modification in living organisms, is critical in regulating various biological functions by influencing protein folding, transportation, and localization. Changes in glycosylation patterns are a significant feature of cancer, are associated with a range of pathological activities in cancer‐related processes, and serve as critical biomarkers providing new targets for cancer diagnosis and treatment. Glycoproteins like human epidermal growth factor receptor 2 (HER2) for breast cancer, alpha‐fetoprotein (AFP) for liver cancer, carcinoembryonic antigen (CEA) for colon cancer, and prostate‐specific antigen (PSA) for prostate cancer are all tumor biomarkers approved for clinical use. Here, we introduce the diversity of glycosylation structures and newly discovered glycosylation substrate—glycosylated RNA (glycoRNA). This article focuses primarily on tumor metastasis, immune evasion, metabolic reprogramming, aberrant ferroptosis responses, and cellular senescence to illustrate the role of glycosylation in cancer. Additionally, we summarize the clinical applications of protein glycosylation in cancer diagnostics, treatment, and multidrug resistance. We envision a promising future for the clinical applications of protein glycosylation.
The Catalytic Mechanism of Decarboxylation of L‐DOPA to Dopamine by Papaver somniferum Aromatic Amino Acid Decarboxylase – A Computational Study
Authors: Sousa João P. M. , Ramos Maria J. , Fernandes Pedro A. 
Published: September 2024

AbstractMorphine and codeine are essential medicines isolated from the opium poppy, whose biosynthesis is limited by the plant's L‐DOPA decarboxylase activity. In the present study, we use molecular dynamics and hybrid quantum mechanics/ molecular mechanics calculations to clarify the L‐DOPA decarboxylase chemical mechanism of decarboxylation and quinonoid intermediate protonation. In addition, the contribution of residues in the periphery of the active site to the rate‐limiting decarboxylation barrier was determined to guide future experimental mutagenesis aimed at increasing the catalytic activity of the aromatic amino acid decarboxylase enzyme, a fundamental step for the opiumpoppy‐free production of BIAs. Our calculations indicate that the decarboxylation barrier is higher in conformations in which the interaction between Tyr350B and the carboxylate leaving group is formed. Furthermore, the barrier for the protonation of the quinonoid intermediate by Tyr350B is predicted to be lower than the decarboxylation and dependent on His205A protonation by the bulk solvent. Residues Glu171, Asp270, Asp313 and Arg482 were identified as possible candidates for rate‐enhancing mutations of P. somniferum aromatic amino acid decarboxylase.
Exploring Dry Reforming of CH4 to Syngas Using High‐Entropy Materials: A Novel Emerging Approach
Authors: Bhaskaran Aathira , Roy Sounak 
Published: September 2024

AbstractThe high global warming potential of natural gas methane necessitates its conversion into valuable products, typically through syngas production. Among various technologies for methane valorization, dry reforming of methane (DRM), particularly when integrated with carbon capture, stands out as a prominent method. However, persistent challenges such as the reverse water‐gas shift reaction, coke formation, and sintering associated with methane dry reforming have redirected scientific focus toward multimetallic catalysts with supports or promoters. High‐entropy materials have gained attention as promising catalysts because their flexible composition allows fine‐tuning of lattice oxygen reactivity and catalytic activity. Entropy plays a key role in catalysis, and recent research focuses on the enthalpy–entropy relationship that influences reaction pathways. Alongside entropy, core effects like lattice distortion, sluggish diffusion, and cocktail effects improve catalytic performance by synergistic effects, prevent carbon buildup, and maintain stability at high temperatures, enabling efficient methane conversion. These advancements in high‐entropy materials drive interest in using entropy‐stabilized systems to address the challenges of methane dry reforming. This review summarizes recent advancements in the dry reforming of methane, particularly the integration of carbon capture techniques with dry reforming processes using high‐entropy materials.
Two‐Dimensional (2D) Conductive Metal‐Organic Framework Thin Films: The Preparation and Applications in Electrochemistry.
Authors: Liu Wentao , Yuan Guoqiang , Jiang Shu , Shi Yuxin , Pang Huan 
Published: September 2024

AbstractTwo‐dimensional conductive MOF thin films have attracted attention due to their rich pore structure and unique electrical properties, and their applications in many fields, including batteries, sensing, supercapacitors, electrocatalysis, etc. This paper discusses several preparation methods for 2D conductive MOF thin films. And the applications of 2D conductive MOF thin films are summarized. In addition, the current challenges in the preparation of 2D conductive MOF thin films and the great potential in practical applications are discussed.