bluuebunny/crossref_metadata_2025_split huggingface dataset:
Highly Crystalline and Flexible Covalent Organic Frameworks: Advancing Efficient Iodine Adsorption
Authors: Song Jialong , Liu Jianchuan , Tuo Chao , Zhang Jianfeng , Huang Shibin , Lu Shiting , He Juntao , Liao Li , Fang Qianrong 
Published: January 2025

AbstractFlexible covalent organic frameworks (COFs) offer distinct advantages in elasticity and adaptability over rigid COFs, but these benefits often come at the expense of crystallinity due to challenges in polymerization, complicating both synthesis and structural characterization. Current research primarily employs single flexible monomers, which limits the tunability of these frameworks. In this study, we introduce two highly crystalline, flexible COFs, ZCST‐102 and ZCST‐103, constructed from dual flexible monomers. These COFs exhibit large channels, permanent porosity, high chemical stability, and exceptional crystallinity, along with enhanced structural flexibility. Notably, they achieve an iodine vapor adsorption capacity of up to 4.71 g ⋅ g−1. X‐ray photoelectron spectroscopy, Raman spectroscopy, and electron paramagnetic resonance spectroscopy further elucidate the interactions between iodine and the framework structures. This work emphasizes the value of incorporating flexible building blocks to maintain crystallinity while imparting functional versatility, advancing the design of dynamic porous materials.
Cascade Radical Cyclization of Propargylamines for Functionalized 3‐Arylthioquinoline Formation
Authors: Tong Jingjing , Zhang Weigang , Wu Zheng‐Guang , Pan Yi , Zou Zhenlei , Zheng You‐Xuan , Wang Yi 
Published: January 2025

AbstractA novel and efficient strategy for the direct synthesis of 3‐arylthioquinoline derivatives via radical induced tandem cyclization of propargylamines with diaryl disulfides was developed. This protocol undergoes a cascade sulfuration/ cyclization/ oxidation/ aromatization pathway to afford the desired products in a broad substrate scope using readily available starting materials under mild conditions. Based on this strategy, we further modified 3‐arylquinolines to obtain two novel deep blue fluorescent molecules, QLSCz and QLSTCz, with good optical properties through two‐step synthesis by oxidation and electron donor modification.
Modeling the Emission and Polarization Properties of Pulsating Ultraluminous X‐Ray Sources
Authors: Conforti S. , Zampieri L. , Taverna R. , Turolla R. , Brice N. , Pintore F. , Israel G. L. 
Published: January 2025

ABSTRACTPulsating Ultraluminous X‐ray Sources (PULXs) are a class of extragalactic sources with high X‐ray luminosity, in excess of erg , and showing pulsations that associate them with neutron stars accreting at a super‐Eddington rate. A simplified model is presented, which describes the thermal emission from an accreting, highly magnetized neutron star and includes the contributions from an accretion disk and an accretion envelope surrounding the star magnetosphere. Through numerical calculations, we determine the flux, pulsed fractions, polarization degree, and polarization angle considering various viewing geometries. The model is confronted with the XMM‐Newton spectra of M51 ULX‐7, and the best fitting viewing geometries are estimated. A measurement of the polarization observables, which will be available with future facilities, along with spectroscopic data obtained with XMM‐Newton, will provide considerable additional information on these sources.
Longitudinal Symptom Burden and Pharmacologic Management of Catatonia in Autism With Intellectual Disability: An Observational Study
Authors: Smith Joshua Ryan , Lim Seri , Bindra Snehal , Marler Sarah , Rajah Bavani , Williams Zachary J. , Baldwin Isaac , Hossain Nausheen , Wilson Jo Ellen , Fuchs D. Catherine , Luccarelli James 
Published: January 2025

ABSTRACTCatatonia is a highly morbid psychomotor and affective disorder, which can affect autistic individuals with and without intellectual disability. Catatonic symptoms are treatable with pharmacotherapy and electroconvulsive therapy, but the longitudinal effectiveness of these treatments in autistic individuals has not been described. We conducted a prospective observational cohort study of patients with autism and co‐morbid catatonia who received outpatient care in a specialized outpatient clinic from July 1, 2021 to May 31, 2024. Data investigating pharmacologic interventions, and clinical measures including the Bush Francis Catatonia Rating Scale (BFCRS), Kanner Catatonia Severity Scale (KCS), Kanner Catatonia Examination (KCE), and Clinical Global Impression—Improvement (CGI‐I) were collected. Forty‐five autistic patients with co‐morbid catatonia were treated during the study period. The mean age was 15.6 (SD = 7.9) years [Mdn = 16.0, range 6.0–31.0]. Forty‐one patients (91.1%) met criteria for autism with co‐occurring intellectual disability. All patients received pharmacotherapy. Forty‐four (97.8%) were treated with benzodiazepines with a mean maximal daily dose of 17.4 mg (SD = 15.8) lorazepam equivalents. Thirty‐five patients (77.8%) required more than one medication class for treatment. Sixteen (35.6%) patients received electroconvulsive therapy. Fourteen patients (31.1%) attempted to taper off benzodiazepines after achieving clinical improvement during the study period; of these, 5 patients (11.1%) were successfully tapered off, and the remaining 9 (17.8%) discontinued the taper due to a return of catatonic symptoms. Statistically significant improvement was observed across all clinical domains except the KCS. However, the majority remained at least partially symptomatic over the study period. Three patients (6.7%) died over the study period. Despite clinical improvements while receiving the gold standard for psychopharmacologic management of catatonia, chronic symptoms remained for the majority of catatonia patients over the study period, and few were able to taper and discontinue benzodiazepine treatment. Notably, the open label design of this study is a limiting factor when interpreting the results.
Novel Strategy of Antibody Affinity Maturation and Enhancement of Nucleolin‐Mediated Antibody‐Dependent Cellular Cytotoxicity Against Triple‐Negative Breast Cancer
Authors: Ribeiro Rita , Vítor Jorge M. B. , Voronovska Anastasiya , Moreira João N. , Goncalves João 
Published: January 2025

ABSTRACTTriple‐negative breast cancer (TNBC) is a clinically aggressive subtype of breast cancer that remains an unmet medical need. Because TNBC cells do not express the most common markers of breast cancers, there is an active search for novel molecular targets in triple‐negative tumors. Additionally, this subtype of breast cancer presents strong immunogenic characteristics which have been encouraging the development of immunotherapeutic approaches against the disease. In this context, nucleolin arises as a promising target for immunotherapy against TNBC. Our group has previously developed an anti‐nucleolin VHH‐Fc antibody capable of eliciting antibody‐dependent cellular cytotoxicity (ADCC). Moreover, we constructed and characterized an antibody library, that was screened against nucleolin‐overexpressing cells, originating an enriched anti‐nucleolin antibody pool. In this work, a strategy to select individual clones from the pool was designed, combining NGS data with 3D modeling. Two antibodies demonstrated a significant 4.4‐ and 6.1‐fold increase in binding to nucleolin‐overexpressing and TNBC cells, and an improvement in affinity to the sub‐micromolar range (0.19 µM and 83.69 nM). Additionally, an increment in 4.6‐ and 3.1‐fold in ADCC activity against respective cell lines was observed for the M2 antibody clone. Herein, the affinity maturation strategy developed was validated and corroborated a positive, but not proportional, correlation between antibody binding, affinity, and ADCC.
Targeting Antibacterial Resistance: Computational Exploration of Bioactive Compounds in Dipsacus asper Integrating Docking, ADMET Analysis, and Molecular Dynamics Simulations
Authors: Drakhshaan  , Chohan Tahir Ali , Ashfaq Khuram , Chohan Talha Ali , Gill Muhammad Shoaib Ali , Almehizia Abdulrahman A. , Zen Amer Alhaj 
Published: January 2025

ABSTRACTNatural compounds derived from plants offer a sustainable and promising solution to the global challenge of antimicrobial resistance. This study focuses on Dipsacus asper (D. asper), a plant traditionally used in Chinese medicine, and investigates its bioactive potential to identify novel antibacterial agents. Leveraging comprehensive in silico analyses, 44 compounds previously isolated from D. asper were evaluated for their binding affinities against four key bacterial proteins: DNA gyrase B, tyrosyl‐tRNA‐synthetase, penicillin binding protein 2X (PBP2X), and penicillin binding protein 4 (PBP4). This integrated approach, combining molecular docking, ADMET profiling, DFT, and MESP studies, identified dipsalignan, cantleyoside, triplostoside A, and dipsanoside N as leading candidates. Dipsalignan demonstrated superior bioavailability and distinct electronic properties influencing its reactivity. Molecular dynamics (MD) simulations validated the stability of protein–ligand interactions, with RMSD and RMSF analyses confirming equilibrium under physiological conditions. Binding free energy calculations revealed that van der Waals and hydrophobic interactions are critical in enhancing inhibitory potential. Biological significance was evident as the computationally identified compounds align with essential criteria for effective antibacterial agents, warranting further in vitro and in vivo studies. This research underscores the unique potential of D. asper‐derived compounds to address antimicrobial resistance and presents a robust framework for discovering plant‐based antibacterial agents. By expanding the repertoire of natural product‐based therapeutics, this study lays the foundation for future experimental validation and therapeutic applications.
Intramolecular Redox‐Driven Synthesis of Mono‐ and Diradical Iridium(III) Complexes: Insights into Molecular and Electronic Structure, Electrochemistry, and Spin‐Communication
Authors: Roy Sima , Ghorui Tapas , Jana Debashis , Chandra Patra Sarat , Pramanik Shuvam , Moorthy Shruti , Kumar Singh Saurabh , Mehta Sakshi , Mondal Abhishake , Pramanik Kausikisankar 
Published: January 2025

AbstractTwo π‐radical complexes containing bisazo‐aromatic‐centered radical anion (1⋅−) were synthesized through in‐situ electron transfer from metal‐to‐ligand using [IrI] and 2‐(2‐Pyridylazo)azobenzene (1) in inert hydrocarbon solvent. These are characterized as diradical [IrIII(1⋅−)2]+ [2]+ and monoradical [IrIII(1⋅−)Cl2(PPh3)] 3. In contrast, a rare metal‐mediated hydrolytic cleavage of the C(sp2)−N bond occurred in protic solvent resulting in quaternary radical complex [IrIII(1⋅−)(1′)(PPh3)]+ (4)+. This provides an easy way to synthesize stable unsubstituted pyridine‐2‐diazotate (1′), an otherwise unstable organic template. Theoretical scrutiny has been performed at (U)B3LYP/6–31G(d,p)/LANL2DZ level to explore the origin of redox and optical properties in radical complexes. Magnetic study of [2]+ reveals that a weak antiferromagnetic (AF) spin‐communication (J = −4.39 cm−1) exists between two radicals, leading to an open‐shell singlet ground state. Broken symmetry density functional theory (BS‐DFT) calculations were carried out to probe the nature of antiferromagnetic exchange interaction between the two radical centers in species [2]+. This method has been employed with different basis functionals (BP86, BLYP, OLYP, TPSS0, TPSSh, ωb97D and B3LYP) to comprehend the nature of the exchange in [2]+. The best result is obtained for pure functional OLYP with a J value −8.4 cm−1.
Tailored Nucleation‐Growth Strategy for Precise Self‐Assembly of Block Copolymers
Authors: Hu Lingjuan , Li Xiaoyu 
Published: January 2025

AbstractThe self‐assembly of block copolymers (BCPs) to form nanostructures of various morphologies and controllable dimensions has been a very promising research area in nanotechnology in recent decades. This concept mainly summarizes the recent advances in precise and controllable self‐assembly of BCPs through a tailored nucleation‐growth strategy to modulate the self‐assembly behavior of the BCPs. These efforts have led to a better understanding of the self‐assembly mechanisms and opened new possibilities for creating novel materials with designable properties. We hope that the concept is more than a periodical summary of previous research work and can provide valuable inspiration for the research field.
Enhanced Homogeneous Photocatalytic Hydrogen Evolution in a Binuclear Bio‐Inspired Ni‐Ni Complex Bearing Phenanthroline and Sulfidophenolate Ligands
Authors: Kamatsos Fotios , Drosou Maria , Zarkadoulas Athanasios , Bethanis Kostas , Mitsopoulou Christiana A. 
Published: January 2025

AbstractThe prominence of binuclear, bimetallic catalysts underlines the need for the design and development of diverse bifunctional ligand frameworks that exhibit tunable electronic and structural properties. Such strategies enable metal‐metal and ligand‐metal cooperation towards catalytic applications, improve catalytic activity, and are essential for advancing multi‐electron transfers for catalytic application. In this work we present the synthesis, crystal structure, and photocatalytic properties of a binuclear Ni(II) complex, [Ni2(1,10‐phenanthroline)2(2‐sulfidophenolate)2] (1). Complex 1 crystallizes in the centrosymmetric triclinic system (P‐1) showing extensive intra‐ and inter‐ non‐coordinated interactions. 1 is employed as a catalyst for light driven hydrogen evolution. Its catalytic efficiency in a noble‐metal‐free photo‐driven system using fluorescein as photosensitizer and triethanolamine as the electron donor, reaches TON 2900, threefold the efficiency of the corresponding homoleptic mononuclear complex [Ni(2‐sulfidophenolate)2]. Efficiency rises up to 9000 TONs when thioglycolic‐coated CdTe quantum dots are used as photosensitizers in the presence of ascorbic acid at pH 4.5. UV‐Vis spectroscopy, dynamic light scattering techniques, and Hg‐poisoning measurements reveal that 1 maintains its molecular structure during catalysis. Electrochemical studies in DMF with TFA as the proton source were also performed for the elucidation of the mechanism of its catalytic action and its stability, suggesting that the proximity of two nickel ions plays a part in the increased catalytic activity, facilitating hydrogen evolution.
Arsenic Removal From Acid Mine Drainage Using Acid‐Tolerant Bacteria
Authors: Iwama Sohei , Takano Chikara , Nakashima Kazunori , Aoyagi Hideki , Kawasaki Satoru 
Published: January 2025

ABSTRACTAcid mine drainage (AMD) has a low pH and contains harmful metals, making it a severe problem in the mining industry. Neutralization treatment using slaked lime is widely applied to remove potentially toxic metals and adjust the pH. However, this generates neutralized sludge containing large amounts of harmful metals. Therefore, in this study, we propose a bacterial bioprocess for removing metals before neutralization. Acid‐ and metal‐tolerant bacteria were isolated from neutral soils and utilized as As removers from AMD. The Paenathrobacter sp. strain H1 removed As (43.6%) and Fe (10.6%) from AMD in a single‐batch test (pH 1.95; initial concentrations were 6.13 and 283 mg L−1, respectively). Repeated batch tests using fresh cells enhanced the As removal ratio, achieving successful removal of As (95.3%) and Fe (75.5%). Although further research is required, this study has substantial implications for the development of a sustainable AMD treatment to suppress harmful waste generation.
High‐Performance Ammonia Sensing with Citrus Hystrix‐Mediated ZnO Nanoparticles in TFT‐Based Devices
Authors: Narayana Ashwath , K Mahendra Prashanth , B N Veerabhadraswamy , Mareddi Bharathkumar , Khatavi Santosh Y , Prasad B L V , Yelamaggad C V 
Published: January 2025

AbstractWe present a sustainable green synthesis approach for zinc oxide nanoparticles (ZnO NPs) utilizing Citrus hystrix leaf extract and their application as an active medium in a thin film transistor (TFT)‐based ammonia gas sensor. For the first time, ZnO NPs derived from Citrus hystrix serve as a receptor layer in a thin film transistor (TFT) device, enabling selective ammonia detection at a significantly reduced initiation temperature. The synthesized ZnO NPs, with a wurtzite structure and an average crystallite size of approximately 14 nm, are deposited onto the TFT sensor without the need for an external conducting layer. The sensor demonstrates excellent sensitivity and selectivity, achieving a maximum response of ~85 % at 20 ppm, with a rapid response time of about 10 seconds at room temperature. Notably, the TFT device exhibits an electron mobility of ~10.2 cm2/V ⋅ s and a high on/off ratio (>10⁴) at room temperature. The sensing mechanism is attributed to the oxidation‐reduction interactions between surface‐adsorbed oxygen and NH₃ molecules on the ZnO NPs, which modulate the device's electrical conductivity. This work underscores the importance of eco‐friendly fabrication of high‐performance, durable devices, addressing contemporary environmental and economic concerns.
Open Rotaxane Surgery: What Molecular Editing Can Offer to Supramolecular Chemistry?
Authors: Perdek Jędrzej P. , Grzelczak Rafał A. , Szyszko Bartosz 
Published: January 2025

AbstractThe skeletal editing approach represents a paradigm shift in organic synthesis by directly targeting the molecular skeleton instead of relying on often long and complicated series of organic transformations. Recent advancements in nitrogen atom deletion reactions have enabled unprecedented late‐stage, precise modifications of bioactive compounds and complex natural products, influencing a seemingly distant field such as supramolecular chemistry. In a recent contribution, the Leigh group demonstrated the extrusion of a nitrogen atom from an axle of a [2]rotaxane, extending the applicability of molecular editing to complex, mechanically interlocked architectures. This highlight seeks to examine the significance of the skeletal editing method in supramolecular chemistry, address its challenges, and offer an outlook on future directions in this emerging field.
The Multiple Facets of Oxalate Dianion in Photochemistry
Authors: Russo Camilla , Volpe Carmine , Giustiniano Mariateresa 
Published: January 2025

AbstractOxalate salts are cheap and available reagents used in organic photochemistry as C1‐synthons, single‐electron transfer (SET) reductants, and hole scavengers. Relying on these multiple roles, a critical comparison of recent applications provides a roadmap to the diverse reductive functionalizations, highlighting the unmet challenges and the future developments.
Ancestral Sequence Reconstruction and Comprehensive Computational Simulations Unmask an Efficient PET Hydrolase with the Wobbled Catalytic Triad
Authors: Song Yibo , Li Anni , Cui Haiyang , Wu Luxuan , Zhou Bo , Li Xiujuan 
Published: January 2025

AbstractBeyond directed evolution, ancestral sequence reconstruction (ASR) has emerged as a powerful strategy for engineering proteins with superior functional properties. Herein, we harnessed ASR to uncover robust PET hydrolase variants, expanding the repertoire of PET‐degrading enzymes and providing deeper insights into the underlying mechanisms of PET hydrolysis. As a result, ASR1‐PETase, featuring a unique cysteine catalytic site, was discovered. Despite having only 19.3 % sequence identity with IsPETase, ASR1‐PETase demonstrated improved PET degradation efficiency, with a finely‐tuned substrate‐binding cleft. Comprehensive experimental validation, including mutagenesis studies and comparisons with six state‐of‐the‐art PET hydrolases, combined with microsecond‐scale molecular dynamics (MD) simulations and QM‐cluster calculations, revealed that ASR1‐PETase's C161 catalytic residue assisted with the wobbled H242 can simultaneously cleave both ester bonds of BHET – a feature not commonly observed in other PET hydrolases. This mechanism may serve as the primary driving force for accelerating PET hydrolysis while minimizing the accumulation of the intermediate MHET, thereby enhancing the efficiency of TPA production.
Research on Optimized Multi‐Objective FCS‐MPC Without Weighting Factors of NPC Three‐Level Inverter
Authors: Jin Ningzhi , Yang Jing , Hou Jiaowei , Gao Mingyang , Sun Dongyang 
Published: January 2025

ABSTRACTTo address a series of issues in the application of finite control set model predictive control (FCS‐MPC) strategy for neutral point clamped (NPC) three‐level inverters, such as large amount of rolling optimization calculation, poor midpoint voltage balance effect, high common mode voltage, and complex design of weighting coefficients, this paper proposes an optimized multi‐objective FCS‐MPC strategy without weighting factors. First, the method applies the idea of space vector region division, to obtain the optimal region based on Lyapunov function, and combines with delay compensation, reducing the system's optimization time and enhancing the control precision of the system. Second, aiming at the issue of multi‐objective control for inverters, by constructing the objective function to control tracking reference current, midpoint voltage balance, and reduce common mode voltage, a hierarchical optimization control method is adopted. This approach eliminates the need to design complex weighting coefficients constrained in the objective function as constraints, thereby improving the accuracy of predicted currents. Finally, the optimized multi‐objective FCS‐MPC control strategy is validated through simulation and experimentation to achieve a better balance of midpoint voltage and reduce common mode voltage and harmonic content, thereby enhancing the control precision and dynamic/static performance of the system.
Neutrophil extracellular traps promote growth of lung adenocarcinoma by mediating the stability of m6A‐mediated SLC2A3 mRNA‐induced ferroptosis resistance and CD8(+) T cell inhibition
Authors: Xu Li , Kong Yi , Li Kang , Li Jia , Xu Fang , Xu Yan , Liang Shuzhi , Chen Bolin 
Published: January 2025

AbstractTo investigate the potential mechanisms underlying neutrophil extracellular traps (NETs) confer ferroptosis resistance and CD8(+) T cell inhibition in lung adenocarcinoma (LUAD). By the intravenous injection of LLC cells into the tail vein, a LUAD mouse model was created. Phorbol‐12‐myristate‐13‐acetate (PMA) stimulated neutrophils to facilitate NETs formation and combined with NETs inhibitor DNase I to explore NETs mechanism on LLC cell proliferation, migration, ferroptosis resistance, and CD8(+) T cell activity. CitH3, myeloperoxidase (MPO), cell‐free DNA, and MPO‐DNA levels in LUAD were increased, indicating an increase in NETs formation in LUAD. PMA promoted NETs formation in tumours of mice, increased the number of CD3(+)CD4(+) T cells, decreased perforin, granzyme A, granzyme B, IFNγ, and TNF‐α levels, and promoted LUAD growth and the number of lung tumour nodules, indicating that PMA promoted NETs formation, reduced the activity of CD8(+)T cells, and promoted LUAD growth. DNase I partially reversed the effects of PMA. NETs promoted LLC cell proliferation and migration, while DNase I reversed NETs effects. Erastin inhibited LLC cell proliferation and migration and promoted ferroptosis. NETs partially reversed Erastin effects. Further results showed that NETs promoted LLC cell proliferation and migration and inhibited ferroptosis by promoting YTHDF2‐mediated SLC2A3 mRNA degradation. Sh‐YTHDF2 partially reversed the effect of NETs on LLC cells, whereas si‐SLC2A3 partially reversed sh‐YTHDF2 effects on LLC cells. In addition, NETs inhibited LLC cell ferroptosis by inhibiting CD8(+) T cell activity. Sh‐YTHDF2 and DNase I inhibited NETs formation in tumours, increased the activity of CD8(+) T cells and inhibited LUAD growth. Our results suggested that NETs promoted the growth of LUAD through inhibiting ferroptosis and CD8(+) T cell activity by promoting YTHDF2‐mediated SLC2A3 mRNA degradation.