bluuebunny/crossref_metadata_2025_split huggingface dataset:
Extended Tetrathiafulvalene Multi‐Redox Systems Incorporating 4,5‐Dihydroazuleno[2,1,8‐ija]azulene Cores
Authors: Bliksted Roug Pedersen Viktor , Zalibera Michal , Lirette Frédéric , Ouellette Jérémie , Lanza Arianna , Fernández Israel , Rapta Peter , Morin Jean‐François , Brøndsted Nielsen Mogens 
Published: December 2024

AbstractThe introduction of 4,5‐dihydroazuleno[2,1,8‐ija]azulene as a central core between two 1,4‐dithiafulvene (DTF) units provides a novel class of extended tetrathiafulvalene (TTF) electron donors. Herein we present the synthesis of such compounds with the azulenoazulene further expanded by annulation to benzene, naphthalene, or thiophene rings. Moreover, unsymmetrical donor‐acceptor chromophores with one DTF and one carbonyl at the central core are presented. The effect of the odd‐membered rings of the polycyclic aromatic hydrocarbon cores on the geometrical features and the extent of bond conjugation in these systems were investigated by UV/Vis absorption spectroscopy, (spectro)electrochemical studies, X‐ray and electron diffraction, and computational studies. Altogether these studies reveal that, upon oxidation, the non‐planar core of the bis(benzo)‐fused dihydro‐azulenoazulene‐extended TTF generates a large 22π‐aromatic system (together with two 6π‐aromatic 1,3‐dithiolium appendages) characterized by significant bond length equalizations. The dication formed by oxidation is EPR silent, indicating a singlet ground state. Computations reveal that the closed‐shell singlet species and its open‐shell singlet counterpart are nearly degenerate and of lower energy than a triplet species. According to cyclic voltammetry, the compounds can be oxidized further and present multi‐redox systems.
Achieving High Solid–Liquid Ratio through Competitive Coordination towards Efficient Recovery of Metals from Spent Batteries
Authors: Tan Jing , Huang Rui , Li Kunpeng , Yan Xu , Guo Lin , Guo Zaiping , Zhang Wenchao , Chai Liyuan 
Published: December 2024

AbstractThe recycling of critical metals from spent lithium‐ion batteries represents a significant step towards meeting the enhancing resource requirements in the new energy industry. Nevertheless, achieving effective leaching of metals from the stable metal‐oxygen (MO6) structure of spent ternary cathodes and separation of metal products simultaneously still remained a huge challenge towards industrial applications. Herein, a competitive coordination strategy was proposed to design a novel deep eutectic solvent (DESs), which improved both leaching and selective metal recycling capacity even at high solid–liquid ratio (1 : 10). The results demonstrated that the number of hydrogen bonds in designed ternary DESs was 16.5 % higher compared to those in the binary DESs, resulting in efficient reaction kinetics to break the metals‐oxygen bond. More importantly, the competing‐ligand (p‐toluenesulfonic acid) could preferentially enter into the first nanostructure sheath and reduce the proportion of solvated oxalic acid (OxA) from 28.36 % to 17.76 % within the nanostructure, which enable OxA molecules to enhance the coordination interaction with metal for precipitating NiC2O4 ⋅ 2H2O product (~95.7 % purity) from spent cathodes. This work achieved impressive profitability ($16.05 per kg feedstock) and effectively reduction of GHG emissions during the recycling process, making it applicable to critical sustainability initiatives.
Evaluation of Moringa oleifera Incorporated With Zinc Oxide Nanoparticles/Poly(Vinyl) Alcohol Nanofibers as Antibacterial Material
Authors: Murtafi'atin Rini , Kusumaatmaja Ahmad 
Published: December 2024

ABSTRACTAntibacterial materials are increasingly significant, particularly for biomaterials and food packaging applications. Materials with good elasticity and antibacterial properties are crucial in this line of work. This study focused on the investigation of nanofiber properties in elasticity and antibacterial by combining
Moringa oleifera
(MO) zinc oxide nanoparticles (ZnO NPs) with polyvinyl alcohol (PVA) nanofiber. The PVA/MO/ZnO nanofiber is fabricated using the electrospinning method. The morphology of PVA/MO/ZnO nanofiber shows smooth and uniform fibers with 292 nm in diameter size. The EDX mapping also demonstrates the successful loading of ZnO NPs into fibers, and the tensile test gives modulus Young as 290 MPa, which corresponds to good elasticity or flexibility for biomedical applications. The antibacterial activity of PVA/MO/ZnO nanofiber mats against gram‐positive and gram‐negative microbial species shows a good inhibition zone of 6.84 mm for
Escherichia coli
bacteria. The hydrophilicity of the nanofibers also supported this antibacterial activity. These results show that PVA/MO/ZnO nanofiber is certainly a potential material that has good elasticity and antibacterial properties, which may be useful in biomaterial applications, food packaging, and coating material. It also suggested the simple preparation of an antibacterial material with good elasticity.
Discovery of xanthone‐based nitric oxide donors targeting biofilm clearance
Authors: Tang Qun , Ye Wenchong , Chandarajoti Kasemsiri , Ge Rile , Lv Sai , Zhang Keyu , Han Xiangan , Wang Chunmei , Bai Han , Wang Xiaoyang , Zhou Wen 
Published: December 2024

AbstractBacteria biofilm infection seriously challenges clinical drug therapy. Nitric oxide (NO) was reported to disperse biofilm, eliminate bacteria resistance and kill bacteria. In this study, on the basis of membrane targeting of α‐mangostin (α‐MG) and the dispersion effect of NO on bacteria biofilms, we designed and synthesized 30 NO donors that α‐MG was conjugated with a nitrobenzene or a nitrate and other four representative reference derivatives. Compound 23 with 2‐chloro‐4‐nitrobenzoyl introduced in the position C6 of α‐MG exhibited the prominent ability to eradicate Staphylococcous aureus biofilm, and a more long‐lasting and stable bactericidal effect in vitro, and lower hemolytic activity over α‐MG. Moreover, a mouse wound model infected by S. aureus biofilm supported the in vivo reduced bacterial burden closely associated with the NO release from compound 23 that exerted a dispersing effect on biofilms. Therefore, our design strategy can provide a promising and effective solution to intervene in biofilm infection with high specificity.
Effect of Protonation‐Induced Distortions on the Spectral Properties and Electronic Structure of Octaphenylporphyrins through UV‐Vis and VT‐NMR Spectral, Electrochemical and Ab Initio Studies
Authors: Rana Nivedita , Kumari Soni , Sankar Muniappan 
Published: December 2024

AbstractThe extent of conformational change of the porphyrin macrocycle during the course of protonation was observed, both experimentally and theoretically. For synthesised β‐substituted octaphenylporphyrin (OPP) ring systems, these macrocyclic distortions have been investigated by spectrophotometric titrations, electrochemical, variable temperature nuclear magnetic resonance (VT‐NMR) and computational analysis. Protonation‐induced non‐planarity in a macrocyclic system is experimentally observed in a single step during spectrophotometric titration. The addition of trifluoroacetic acid (TFA) eventually formed dicationic form while tetrabutylammonium hydroxide (TBAOH) was employed for deprotonation study for titration in toluene. The progress of the protonation i. e. the addition of proton to the core of the ring was monitored by UV/Vis spectroscopy, which was also determined logβ value. The spectral changes demonstrate the conformational flexibility of these macrocyclic systems correlating with the photophysical properties. The degree of nonplanarity exhibited incremental progress in response to protonation, with a specific order observed: H2TPP<H2OPP<H2OPPBr4<H2OPPBr3NO2. VT‐NMR experiments were carried out in dichloromethane over a temperature range of 193–298 K, providing dynamic behaviour of these systems. Furthermore, our study delved into the structural aspects, frontier molecular orbitals and ground state energies of H4P(CF3COO)2 and absorption bands computed at the TD‐B3LYP/6‐31G level of theory, anticipated a red shift in both the Soret and Q0,0 bands. This theoretical prediction aligns seamlessly with the experimental findings from spectrophotometric titrations, providing validation to our computation insights. In summary, this comprehensive study elucidates the extent of conformational changes occurring in β‐substituted octaphenylporphyrin (OPP) ring systems upon protonation and deprotonation.
Salts of trans‐3‐Styryl Pyridine: The Effect of N‐Quaternization on Solid‐State Photoreactivity, and Photochemical Crystal Melting
Authors: Kubendiran Banu , Kurakula Uma , Baskar Shyamvarnan , Medishetty Raghavender , Kole Goutam Kumar 
Published: December 2024

AbstractInvestigating solid‐state photoreactivity, driven by crystal packing, has been a major enduring research theme in Crystal Engineering. Trans‐3‐styryl pyridine (3‐StPy), an unsymmetric olefin, is photo‐stable. However, when converted to a series of salts, they exhibited solid‐state photoreactivity under UV irradiation. Crystal structures of 3‐StPy, its protonated salts, namely, (3‐StPyH)(HSO4) ⋅ H2O (1), (3‐StPyH)(CF3CO2) (2), and (3‐StPyH)(p‐Tol‐SO3) (3), and methylated salt (3‐StPyMe)I (4) were determined by X‐ray diffraction. 3‐StPy molecules were found not to align in the parallel arrangement required to undergo solid‐state [2+2] photocycloaddition reaction; however, upon protonation and methylation, the unsymmetric 3‐StPyH+ and [3‐StPyMe]+ cations aligned in a head‐to‐tail parallel arrangement, predominantly governed by the cation⋅⋅⋅π interactions. Various structural features, e. g., the patterns of hydrogen bonding, etc. have been addressed, and established by Hirshfeld surface analysis. The salt with p‐tolyl sulfonate anion (3) with Z′>1 represents a rare crystal class. It was also noted that the crystals of 1 and 2 melted into a liquid state upon photodimerization reaction. UV‐vis absorption and fluorescence properties have been explored. The electronic structures of 3‐StPy, 3‐StPyH+, [3‐StPyMe]+, and the dimer [3,3′‐MPyPhCB]2+ cations have been elucidated by DFT calculations, and the effect of N‐quaternization on crystal structures and photophysical properties has been discussed.
The Surprising Long‐Term Evolution of the ULXP NGC 7793 P13
Authors: Fürst Felix , Walton Dominic J. , Bachetti Matteo , Earnshaw Hannah , Brightman Murray 
Published: December 2024

ABSTRACTThe ultra‐luminous x‐ray pulsar (ULXP) NGC 7793 P13 has been regularly monitored with XMM‐Newton, NuSTAR, and Swift for the last 8 years. Here, we present the latest results of this monitoring campaign with respect to the pulse period evolution and spectral variability. We find that since the source recovered from an x‐ray low state in 2020–2022 the spin‐up rate has increased significantly compared with before the off‐state, even though the x‐ray luminosity has not shown an equivalent increase. We find that the x‐ray and optical/UV flux are anti‐correlated, and speculate that this variability might be driven by a large accretion disk, precessing at a super‐orbital period of 7–8 years. We study the spectral behavior in the XMM‐Newton and NuSTAR data, and find very little changes in the spectral shape, despite the large flux variability. This spectral consistency provides further indication that the observed flux variability is a geometric effect and not due to intrinsic changes of the accretion rate.
Examining the Relationship Between Parental Broader Autism Phenotype Traits, Offspring Autism, and Parental Mental Health
Authors: El‐Bouhali‐Abdellaoui Fátima , Voltas Núria , Morales‐Hidalgo Paula , Canals Josefa 
Published: December 2024

ABSTRACTBroader Autism Phenotype (BAP) traits may be present in parents of children on the autism spectrum. However, the prevalence and impact of these traits on parental mental health is poorly understood. We explore BAP traits and its relationship to mental health in 228 fathers and 261 mothers from a sample of 266 scholars from the EPINED study (Spain) grouped as follows: non‐autism (N = 122), autism traits (N = 93: 38 subthreshold autism and 55 autism symptoms) and autism (N = 51). BAP rates were higher in fathers (36.9%) than in mothers (26.1%). Moreover, BAP was significantly more frequent in fathers of autistic children (52.3%) than in fathers of children without autistic traits (28.0%), with no differences between autistic conditions groups. Mothers of autistic children exhibited higher psychological distress (36.0%) than mothers of comparison group (19.2%). Fathers with BAP obtained significantly higher scores in emotional problems than fathers without BAP. Multivariate analyses showed that, fathers' emotional problems were associated with their BAP traits, whereas in mothers they were associated with having a child with autism as well as the child's emotional dysregulation. Identifying BAP in parents of autistic conditions children can help professionals to provide specific strategies for improving the well‐being of children and parents.
Research on Intelligent Monitoring and Concentration Prediction for Penicillin Fermentation Process
Authors: Zhang Yin , Zhang Kai , Hu Ting , Yuan Libo 
Published: December 2024

ABSTRACTIn the biopharmaceutical industry, accurately predicting penicillin concentration during fermentation is key to boosting production efficiency and quality assurance. This study leverages the PenSim simulation data set and applies various machine learning and deep learning techniques to forecast penicillin fermentation concentration. Initially, through correlation analysis, nine feature variables with significant impacts on penicillin concentration were screened, and the data underwent preprocessing and standardization. Using grid search, we systematically optimize the hyperparameters of various prediction models. Results show that the ridge regression model excels, achieving a mean squared error of 0.0512 and a mean absolute error of 0.0361. This indicates a strong linear relationship between penicillin concentration and the selected features. Our study offers data‐driven insights for intelligent monitoring and optimization of penicillin fermentation processes. It also showcases the potential of artificial intelligence in enhancing control of biotechnological facilities, paving the way for future research.
Quorum sensing inhibition evaluation method: An experiment‐based microbiology laboratory course
Authors: Luís Ângelo , Domingues Fernanda 
Published: December 2024

AbstractBacteria have developed a cell‐to‐cell communication system called quorum sensing (QS), allowing them to regulate group behavior and synchronize the expression of virulence factors, responsible for increasing their infection capacity and resistance to antimicrobials. Although the control of microbial infections through the inhibition of microbial growth has traditionally been the basis of antimicrobial chemotherapy, the emergence of antimicrobial resistance has led to the search for new microbial control strategies, namely through the inhibition of QS. Among the agents studied to inhibit this bacterial communication are essential oils (EO), which are considered very effective QS inhibitors. When searching for new QS inhibitor agents, it is essential to have a cheap and easy‐to‐perform method that allows the evaluation of this activity. Chromobacterium violaceum is a Gram‐negative bacterium that has been widely used as a model organism in QS research laboratories because it produces the violet‐colored pigment violacein, which is regulated by QS and is an easily observable and quantifiable characteristic marker. The objective of this work is to describe a method to evaluate the inhibition of the QS using Cymbopogon martinii EO as a potential inhibitory agent for violacein production by C. violaceum, which can be applied in the Microbiology laboratory course as a part of the programs of several science degrees. The proposed method is inexpensive and does not require specific equipment, enabling its easy implementation by the laboratory team and professors.
5‐Hydroxymethylcytosine Profiles of cfDNA in Urine as Diagnostic, Differential Diagnosis and Prognostic Markers for Multiple Myeloma
Authors: Xie Weiwei , Li Xuehui , Chen Hangyu , Chu Jinlin , Zhang Lei , Tang Bo , Huang Wenrong , Li Linlin , Lin Jian , Dong Yujun 
Published: December 2024

ABSTRACTBackgroundAn effective urine‐based method for the diagnosis, differential diagnosis and prognosis of multiple myeloma (MM) has not yet been developed. Urine cell‐free DNA (cfDNA) carrying cancer‐specific genetic and epigenetic aberrations may enable a noninvasive “liquid biopsy” for diagnosis and monitoring of cancer.MethodsWe first identified MM‐specific hydroxymethylcytosine signatures by comparing 64 MM patients, 23 amyloidosis (AM) patients and 59 healthy cohort. Then, we applied a machine learning algorithm to develop diagnostic and differential diagnosis model. Finally, the prognosis of MM patients was predicted based on their survival time at the last follow‐up.ResultsWe identified 11 5hmC markers using logistic regression algorithm could effectively diagnosis MM (AUC = 0.902), and achieved 85.00% specificity and 85.71% sensitivity. These 11 markers could also effectively differential diagnosis MM (AUC = 0.805) with 88.89% specificity and 73.08% sensitivity. In addition, the prognostic prediction model also effectively predicted the prognosis of patients with MM (p < 0.01), of which 4 differential markers (RAPGEF2, BRD1, TET2, TRAF3IP2) could independently predict the prognosis of MM.ConclusionsTogether, our findings showed the value of urine cfDNA hydroxymethylcytosine markers in the diagnosis, differential diagnosis and prognosis of MM. Meantime, our study provides a promising and completely non‐invasive method for the diagnosis, differential diagnosis and prognosis prediction of MM.
Design, Synthesis, and Biological Evaluation of Novel Trifluoromethylated Dipeptide Mimetics of Matijin‐Su as Potent Anti‐HBV Agents
Authors: Shao Xiaoshuang , Kuang Anxiang , Xu Guangcan , Yu Gang , Xu Bixue , Kong Xiangkai , Meng Xueling , Zeng Xiaoping 
Published: December 2024

ABSTRACTA series of Matijin‐Su (MTS) derivatives were designed, synthesized and their anti‐hepatitis B virus (HBV) activities were evaluated in vitro. Twelve compounds displayed good inhibitory activity against HBV DNA replication with IC50 values at micromolar level (0.14–4.81 µM), and among them, compounds 13d, 13n, and 13o were selected for further study. Compound 13d suppressed the HBeAg secretion with IC50 value of 2.57 µM (SI = 4.31), while had no effect on HBsAg. However, compounds 13n and 13o showed no effect to both HBeAg and HBsAg. The molecular docking studies indicated that compound 13d could form H‐bond interaction with protein residues of HBV core protein which deserves further study.
Unlocking the Potential of Carrier Mediated Nano‐biomedicine in Management of Diabetes Mellitus: A Review
Authors: Mistry Priya S , Singh Sudarshan , Chorawala Mehul R , Prajapati Bhupendra G , Kapoor Devesh U 
Published: December 2024

ABSTRACTDiabetes is a medical condition that belongs to the group of chronic diseases that affect how the body processes glucose, the primary source of energy for cells. Glucose comes indirectly from the consumed food and is carried by bloodstream to various cells in the body. Insulin, a hormone synthesized by the pancreas plays a vital role in the conversion of glucose to energy. Managing diabetes involves regular monitoring of blood sugar levels, adopting a healthy diet, engaging in regular physical activity, and taking medications or insulin as prescribed by a healthcare provider. Proper management of diabetes may lead to the prevention or delay of diabetic complications may further sever other diseases associated impediment. Drug delivery in the management of diabetes is designed to administer insulin or other diabetes medications in a controlled and convenient manner. Recently nanotechnology has emerged as a transformative approach in the management of diabetic complications, particularly through carrier‐mediated nano‐biomedicine. Several natural products have been studied and reported for their potential role in managing diabetes. While they may not replace standard medical treatments, some of these natural products could complement existing therapies and support overall diabetes management. Therefore, this review explores the potential of nanocarriers to enhance drug delivery systems for diabetes mellitus treatment, addressing the limitations of conventional therapies that often suffer from poor bioavailability and frequent dosing requirements. Studies have demonstrated that bridging these bioactive compounds significantly enhance the therapeutic efficacy in the management of diabetes. Challenges remain in translating these technologies from laboratory settings to clinical applications; however, the potential benefits for improving glycemic control and overall quality of life for diabetic patients are substantial. Future research should focus on optimizing these nano‐biomedicine strategies to realize their full therapeutic potential in diabetes management.
GC–MS Analysis, Neuropharmacological, and Antidiarrheal Activities of the Acetone Extract of Najas gracillima Seaweed: In Vivo and In Silico Study
Authors: Ali Md. Liakot , Meem Jannatul Naima , Hoque Neamul , Jalil Muhammad Abdul , Chowdhury Sajjad Hossen , Khastagir Sristy , Rashed Mohammad , Hoque Fahmina , Alarfaj Abdullah A. , Ansari Mohammad Javed , Alharbi Sulaiman Ali , Hossen S. M. Moazzem 
Published: December 2024

ABSTRACTNajas gracillima, a marine seaweed found in North America and Asia, was investigated for its neuropharmacological and antidiarrheal properties. Acetone extracts of N. gracillima (ANG) were analyzed using both in vivo and in silico methods. Gas chromatography–mass spectrometry (GC–MS) analysis was conducted to identify bioactive compounds present in the extract. In vivo assessments, including the elevated plus maze, light–dark box, and hole board tests, showed that ANG at doses of 200 and 400 mg/kg exhibited significant (p < 0.001) anxiolytic effects. Both doses also demonstrated antidepressant effects in the forced swimming and tail suspension tests by significantly (p < 0.001) reducing immobility time, with the 200 mg/kg dose showing more pronounced effects. Sedative activity was confirmed through open field and hole cross tests, where both doses exhibited significant (p < 0.001) sedative effects. ANG also demonstrated significant antidiarrheal effects at 400 mg/kg in castor oil‐induced diarrhea (p < 0.05) and gastrointestinal motility tests (p < 0.01). Molecular docking simulations revealed that compounds from ANG had strong binding affinities to critical drug targets involved in anxiety, depression, sleep disorders, and diarrhea. These findings suggest that N. gracillima holds potential for therapeutic use in treating neuropharmacological disorders and diarrhea, warranting further investigation.