bluuebunny/crossref_metadata_2025_split huggingface dataset:
Two‐Step Design Rule for Simultaneously High Conductivity and Seebeck Coefficient in Conjugated Polymer‐Based Thermoelectrics
Authors: Li Zelong , Fu Wei , Scheunemann Dorothea , Wei Xiaoran , Litterst Maximilian , Viji Priya Mariam , Cui Yong , Hou Jianhui , Tang Junhui , Liang Ziqi , Qu Zehua , Kemerink Martijn , Guo Ruiqian , Zuo Guangzheng 
Published: November 2024

AbstractThe trade‐off between enhancing conductivity (σ) through doping while concurrently observing a reduction in the Seebeck coefficient (S) presents a key challenge in organic thermoelectrics. Here, a two‐step structural design strategy is developed, where the first step enhances the backbone planarity which enhances the conductivity by an improved ordering of conjugated polymers (CPs). The second step, which is fluorination of the backbone, improves the Seebeck coefficient by the controlled induction of energetic disorder, stemming from the fluorine's disruption of the homogeneous electrostatic potential across the CP backbone. This strategy is applied to two series of donor‐acceptor (D‐A) types of CPs based on the BDT donor unit and BDD and TT as acceptor units, respectively. A maximum power factor (PF) over 155 (142.7 ± 12.7) µW m−1 K−2, coupled with S ≈202 (194.6 ± 7.6) µV K−1 is achieved, leading to up to 32‐fold enhancement of the PF compared to the initial non‐planar and non‐fluorinated polymer. This study provides valuable conceptual insights for designing CPs with high conductivity and Seebeck coefficient.
Association of amyloid and cardiovascular risk with cognition: Findings from KBASE
Authors: Chaudhuri Soumilee , Dempsey Desarae A. , Huang Yen‐Ning , Park Tamina , Cao Sha , Chumin Evgeny J. , Craft Hannah , Crane Paul K. , Mukherjee Shubhabrata , Choi Seo‐Eun , Scollard Phoebe , Lee Michael , Nakano Connie , Mez Jesse , Trittschuh Emily H. , Klinedinst Brandon S. , Hohman Timothy J. , Lee Jun‐Young , Kang Koung Mi , Sohn Chul‐Ho , Kim Yu Kyeong , Yi Dahyun , Byun Min Soo , Risacher Shannon L. , Nho Kwangsik , Saykin Andrew J. , Lee Dong Young ,   for the KBASE Research Group
Published: November 2024

AbstractBACKGROUNDLimited research has explored the effect of cardiovascular risk and amyloid interplay on cognitive decline in East Asians.METHODSVascular burden was quantified using Framingham's General Cardiovascular Risk Score (FRS) in 526 Korean Brain Aging Study (KBASE) participants. Cognitive differences in groups stratified by FRS and amyloid positivity were assessed at baseline and longitudinally.RESULTSBaseline analyses revealed that amyloid‐negative (Aβ–) cognitively normal (CN) individuals with high FRS had lower cognition compared to Aβ– CN individuals with low FRS (p < 0.0001). Longitudinally, amyloid pathology predominantly drove cognitive decline, while FRS alone had negligible effects on cognition in CN and mild cognitive impairment (MCI) groups.CONCLUSIONOur findings indicate that managing vascular risk may be crucial in preserving cognition in Aβ– individuals early on and before the clinical manifestation of dementia. Within the CN and MCI groups, irrespective of FRS status, amyloid‐positive individuals had worse cognitive performance than Aβ– individuals.Highlights
Vascular risk significantly affects cognition in amyloid‐negative older Koreans.
Amyloid‐negative CN older adults with high vascular risk had lower baseline cognition.
Amyloid pathology drives cognitive decline in CN and MCI, regardless of vascular risk.
The study underscores the impact of vascular health on the AD disease spectrum.
The Health Equity Scholars Program: Fostering Culturally Competent and Successful Independent Investigators in Alzheimer's Disease and Related Dementia Research
Authors: Amaza Hannatu , Niay Amber , Thao Mai Seng , Strong Joe , Arentoft Alyssa , Guzman Vanessa , O'Bryant Sid E. , Weiner Mike , Mindt Mónica Rivera , Okonkwo Ozioma C. ,   for the Alzheimer's Disease Neuroimaging Initiative,   the HABS‐HD Investigative Team
Published: November 2024

AbstractINTRODUCTIONThe Health Equity Scholars Program (HESP) addresses the critical need for a diverse, culturally competent workforce to study and treat older adults from underrepresented populations (URPs) with Alzheimer's disease and related dementias (AD/ADRD). The HESP offers tailored mentored training in AD/ADRD research concepts, aiming to develop successful independent researchers. It recruits Scholars from underrepresented backgrounds as well as those passionate about AD/ADRD health equity research.METHODSWe (1) describe the fundamental elements of the HESP, and (2) present preliminary data from the HESP program evaluation results performed by an outside agency, pre–post participation surveys, and Scholar accomplishments.RESULTSThe HESP Scholars reported high rates of proficiency, satisfaction, and competency in nearly all evaluated areas, and have been successful in obtaining grants, promotions, and publications.DISCUSSIONThese initial outcomes data suggest that the HESP is meeting its objective of diversifying the workforce in the field of AD/ADRD research and care.Highlights
The Health Equity Scholars Program aims to cultivate a diverse and culturally competent workforce, who are well‐prepared to study and treat underrepresented older adults with Alzheimer's disease and related dementias (AD/ADRD).
The program provides tailored mentored training in AD/ADRD research concepts, with the goal of nurturing successful independent researchers.
Rigorous evaluation processes for applications ensure the selection of highly qualified Scholars.
The program includes tailored training activities such as seminars and grant writing workshops, and tracks Scholar achievements while undergoing annual external evaluation to enhance its training program iteratively.
Einstellbare Graphen/MoS2 Grenzflächen durch vertikale Oberflächenfunktionalisierung
Authors: Cao Qing , Dai Jiajun , Hao Zhuting , Paulus Beate , Eigler Siegfried , Chen Xin 
Published: November 2024

AbstractOberflächenchemie und Grenzflächeninteraktionen beeinflussen die Eigenschaften von zweidimensionalen (2D) Materialien und Heterostrukturen. Daher ist die Entwicklung von Methoden zur Kontrolle von Oberflächen‐ und Grenzflächeneigenschaften entscheidend, um die Funktionen von 2D‐Materialien und Heterostrukturen zu ermöglichen. In dieser Arbeit haben wir einen einfachen Ansatz entwickelt, um den Abstand von Grenzflächen in Graphen/MoS2‐Heterostrukturen (G/MoS2) durch Variation funktioneller Gruppen an der Oberfläche der Graphen‐Unterschicht einzustellen. Wir haben systematisch untersucht, wie der Abstand zwischen 2D‐Schichten in G/MoS2‐Heterostrukturen die optischen Eigenschaften beeinflusst. Unsere Ergebnisse deuten darauf hin, dass sowohl die Größe als auch die elektronischen Eigenschaften der funktionellen Gruppen zur Regulierung der Ladungstransporteigenschaften beitragen, wobei besonders die Größe funktioneller Gruppen entscheidend ist. Unser Ansatz zeigt einen effizienten und flexiblen Weg zum Einstellen der Schichtabstände in Heterostrukturen, wodurch die Elektronentransfer‐Eigenschaften beeinflusst werden. Die Grenzflächenchemie kann somit zur Optimierung der Eigenschaften von van‐der‐Waals‐Heterostrukturen herangezogen werden.
High Spin‐State Modulation of Catalytic Centers by Weak Ligand Field for Promoting Sulfur Redox Reaction in Lithium‐Sulfur Batteries
Authors: Li Qing , Ma Zhipeng , Liu Ming , Jiang Yajie , Fu Minhao , Fan Yuqian , Qin Xiujuan , Song Ailing , Shao Guangjie , Xu Yuxi 
Published: November 2024

AbstractThe spin state of transition‐metal compounds in lithium‐sulfur batteries (LSBs) significantly impacts the electronic properties and the kinetics of sulfur redox reactions (SRR). However, accurately designing the spin state remains challenging, which is crucial for understanding the structure‐performance relationship and developing high‐performance electrocatalysts. Herein, the CoF2, specifically the Co2+ with 3d7 electrons in a high‐spin state distribution (t2g5eg2), were tailored predictably for the first time through the weak coordination field effect of the F element. Both DFT calculations and experimental results confirm that the spin state of Co2+ transitions from low‐ to high‐spin configurations and strongly interacts with sulfur species through Co−S and Li−F bonds during the SRR process. This interaction weakens the S−S bond, promoting its facile cleavage from both ends while also facilitating the rapid and uniform nucleation of Li2S2/Li2S, thus resulting in LSBs with a capacity of 447.7 mAh g−1 at 10 C rates and stable cycling for 1000 cycles, with an acceptable practical capacity of 585 mAh g−1 at a high sulfur loading mass of 10 mg cm−2. This work achieves rational control of the active Co2+ d electron state through the field effect and enriches the application of spin control to accelerate SRR in LSBs.
Prodigiosin Demonstrates Promising Antiviral Activity Against Dengue Virus and Zika Virus in In‐silico Study
Authors: Rahman Tanjilur , Bappi Mohammed Sajjad Hossain , Hossain Tanim Jabid 
Published: November 2024

ABSTRACTDengue (DENV) and Zika virus (ZIKV), transmitted by Aedes mosquitoes, pose significant public health challenges. Effective treatments for these viruses remain elusive, highlighting the urgent need for new efficient antiviral therapies. This study explores prodigiosin, a microbial tripyrrole pigment, as an antiviral agent against both DENV and ZIKV employing advanced analytical approaches which integrate molecular docking, CASTp 3.0 validation and molecular dynamics (MD) simulations providing insights into molecular interactions at an atomic level. Prodigiosin exhibited favourable drug‐likeness properties, meeting Lipinski's rule of five and demonstrating optimal physicochemical and pharmacokinetic characteristics according to Ghose's, Veber's, Egan's and Muegge's filters, essential for oral bioavailability. Absorption, Distribution, Metabolism, Excretion, and Toxicity profiling indicated high intestinal absorption, minimal risk for drug‐drug interactions and a low toxicity profile, with no AMES toxicity, hepatotoxicity, or skin sensitization. Molecular docking revealed prodigiosin's strong binding affinities to NS5 methyltransferases of both DENV (−7.6 kcal/mol) and ZIKV (−7.7 kcal/mol) viruses, suggesting potential disruption of viral replication. Notably, prodigiosin's binding affinities were comparable to ribavirin‐5'‐triphosphate and chloroquine, known inhibitors of DENV and ZIKV, respectively. MD simulations confirmed stable and specific interactions with prodigiosin with low root‐mean‐square deviation values. Additional analyses, including root‐mean‐square fluctuation, radius of gyration and solvent‐accessible surface area, indicated compact and stable complexes. These multi‐parametric in‐silico analytical strategies provide a novel perspective of prodigiosin as an antiviral agent, demonstrating its drug interactions at the molecular level. These promising results suggest that prodigiosin could serve as a broad‐spectrum antiviral agent against both DENV and ZIKV, warranting further experimental validation for therapeutic development against flaviviral infections.
Engineering Logic‐Gated i‐Motif/G‐Quadruplex (iG4) Hybrid Structures for DNA Nanotweezer‐Based Aptasensing
Authors: Dong Peiting , Li Zijun , Wang Qiwei , Shi Lili , Li Tao 
Published: November 2024

AbstractGiven high levels of both K+ and H+ in the tumor microenvironment, G‐quadruplex (G4) and i‐motif can in principle be utilized as two cooperative modules to build logic‐gated DNA nanodevices for microenvironment recognition and targeting. Combined use of G4 and i‐motif in DNA nanoassemblies, however, usually causes the uncontrolled DNA aggregation. To address this trouble, we well design a novel i‐motif/G‐quadruplex (iG4) hybrid structure that integrates two four‐stranded DNA helices in a folding topology, with a parallel mini‐duplex flanking at the 5’ end to provide a binding site for fluorescent ligands. This design enables that the folded and lighting‐up DNA structure is favored by H+ and K+ together, consistent with a two‐input AND gate behavior. We then employ the iG4 structure to guide a DNA nanotweezer that is clamped by an altered split ATP aptamer, which brings a proximity effect contributing to the proper folding of iG4 in slightly acidic microenvironments and enables the sensitive detection of endogenous ATP in cancer cell lysates.
Engineering Regioselectivity of P450 BM3 Enables the Biosynthesis of Murideoxycholic Acid by 6β‐Hydroxylation of Lithocholic Acid
Authors: Deng Fangzhi , Zhou Zhenru , Du Zhen , Mohany Mohamed , Wu Qunyue , Liang Weiyang , Zhang Lei , Li Shan 
Published: November 2024

ABSTRACTMurideoxycholic acid (MDCA), as a significant secondary bile acid derived from the metabolism of α/β‐muricholic acid in rodents, is an important component in maintaining the bile acid homeostasis. However, the biosynthesis of MDCA remains a challenging task. Here, we present the development of cytochrome P450 monooxygenase CYP102A1 (P450 BM3) from Bacillus megaterium, employing semi‐rational protein engineering technique. Following three rounds of mutagenesis, a triple variant (T260G/G328A/L82V) has been discovered that proficiently catalyzes the 6β‐hydroxylation of lithocholic acid (LCA), thereby generating MDCA with an impressive 8.5‐fold increase in yield compared to the template P450 BM3 mutant. The MDCA selectivity has been also promoted from 62.0% to 96.3%. This biocatalyst introduces a novel approach for the biosynthesis of MDCA from LCA. Furthermore, molecular docking and dynamics simulations have been employed to unravel the molecular mechanisms underlying the enhanced LCA conversion and MDCA selectivity.
Mathematical Modeling and Simulation of 1,3‐Propanediol Production by Klebsiella pneumoniae BLh‐1 in a Batch Bioreactor Using Bayesian Statistics
Authors: Moraes Nathalia Lobato , de Vilhena Mailson Batista , Rossi Daniele Misturini , Viegas Bruno Marques 
Published: November 2024

ABSTRACTMathematical modeling and computer simulation are fundamental for optimizing biotechnological processes, enabling cost reduction and scalability, thereby driving advancements in the bioindustry. In this work, mathematical modeling and estimation of fermentative kinetic parameters were carried out to produce 1,3‐propanediol (1,3‐PDO) from residual glycerol and Klebsiella pneumoniae BLh‐1. The Markov chain Monte Carlo method, using the Metropolis‐Hastings algorithm, was applied to experimental data from a batch bioreactor under aerobic and anaerobic conditions. Sensitivity analysis and parameter evolution studies were conducted. The root‐mean‐square error (rRMSE) was chosen as the validation and calibration metric for the developed mathematical model. The results indicated that the average tolerance of glycerol was 174.68 and 44.85 g L−1, the inhibitory products was 150.95 g L−1 for ethanol and 35.56 g L−1 for 1,3‐PDO, and the maximum specific rate of cell growth was 0.189 and 0.275 h−1, for aerobic and anaerobic cultures, respectively. The model presented excellent fits in both crops, with rRMSE values between 0.09 − 33.74% and 3.58 − 31.82%, for the aerobic and anaerobic environment, respectively. With this, it was possible to evaluate and extract relevant information for a better understanding and control of the bioprocess.
A headspace GC–MS method to quantify nitrosamine impurities and precursors in drug products: Method validation and product testing
Authors: Selaya Susan Daniela , Abrigo Nicolas , Brown Dustin G. , Desai Saaniya , Beekman Christopher , Faustino Patrick , Shakleya Diaa 
Published: November 2024

AbstractPharmaceutical manufacturers are working to mitigate the formation of nitrosamine impurities in drug products. The work herein describes the development and validation of a headspace GC–MS method according to ICH Q2(R1) guidelines for the detection and quantification of NDMA, NDEA, NDIPA, and NEIPA in drug products. The analytical procedure was further modified to include detection and quantitation of DMF due to the potential decomposition pathway of DMF to form dimethylamine, a known precursor for NDMA formation. The NDMA impurity was detected in the “sartan” class of drug products between 0.1 and 113 ppm. The validated analytical procedure was applied in an investigation of approaches to mitigate nitrosamine formation in metformin drug products. The developed analytical procedures provide another tool for pharmaceutical manufacturers to evaluate drug products for nitrosamine impurities.
Mentalising severe self‐harm: A longitudinal single case study of an add‐on AMBIT program
Authors: Høgenhaug Stine Steen , Bloch Marie Skaalum , Jensen Stefan Lock , Olesen Anne Vingaard , Telléus Gry Kjærsdam 
Published: November 2024

AbstractBackgroundMentalization‐based treatment (MBT) has been proposed as a promising approach when treating patients suffering from borderline personality disorder (BPD) and severe self‐harm. Though study findings on MBT for patients who self‐harm are convincing, a meta‐analysis showed mixed results, calling for further research and the development of treatment protocols (Gross et al., 2024).AimThe aim of this study was to describe an add‐on AMBIT intervention for adult patients suffering from severe self‐harm. To demonstrate the add‐on AMBIT’s potential, a descriptive longitudinal study design was facilitated and illustrated with a single case of a woman in her mid‐twenties suffering from BPD and severe self‐harm.Materials and MethodsMultiple data sources were applied to show the longitudinal development of the patient one year before entering treatment, during treatment, and one year after treatment including calculation of number of hospitalized bed days, coercion episodes, and suicide attempts. Additionally, the Deliberate Self‐Harm Inventory, the Affect Integration Inventory, the Inventory of Interpersonal Problems, the Hopkins Symptom Checklist, and the WHO’s Quality of Life questionnaire were measured every third month during a 2‐year treatment period to examine trajectories of change across time.ResultsResults revealed significant improvements on all measured parameters including a reduction in the patient’s number of bed days (from 166 to 0), hospitalizations (from 4 to 0), coercion episodes (from 22 to 0), and suicide attempts (from 2 to 0). Furthermore, measures during the treatment period showed reduced self‐harm, decreased symptomatology, increased affect integration, better interpersonal functionality, and improved everyday functioning. Measures 1 year after treatment suggested lasting effects.DiscussionThe potential of the add‐on AMBIT intervention is discussed, including limitations and future research recommendations.
PainterAR: A Self‐Painting AR Interface for Mobile Devices
Authors: Ma Yuan , Shi Yinghan , Zhao Lizhi , Lu Xuequan , Duh Been‐Lirn , Wang Meili 
Published: November 2024

ABSTRACTPainting is a complex and creative process that involves the use of various drawing skills to create artworks. The concept of training artificial intelligence models to imitate this process is referred to as neural painting. To enable ordinary people to engage in the process of painting, we propose PainterAR, a novel interface that renders any paintings stroke‐by‐stroke in an immersive and realistic augmented reality (AR) environment. PainterAR is composed of two components: the neural painting model and the AR interface. Regarding the neural painting model, unlike previous models, we introduce the Kullback–Leibler divergence to replace the original Wasserstein distance existed in the baseline paint transformer model, which solves an important problem of encountering different scales of strokes (big or small) during painting. We then design an interactive AR interface, which allows users to upload an image and display the creation process of the neural painting model on the virtual drawing board. Experiments demonstrate that the paintings generated by our improved neural painting model are more realistic and vivid than previous neural painting models. The user study demonstrates that users prefer to control the painting process interactively in our AR environment.
Antiedematogenic and Anti‐Inflammatory Effects of the Essential Oil from the Fruits of Piper tuberculatum Jacq. (Piperaceae) in Animal Models
Authors: Santos da Silva Lucas Yure , Torres Pessoa Renata , Sousa Alcântara Isabel , dos Santos Silva Eduardo , Barros da Silva Aparecida , Caetano Alves Junior Silvio , De Aquino Saraiva Rogerio , Datiane de Morais Oliveira‐Tintino Cícera , Ribeiro‐Filho Jaime , Alencar de Menezes Irwin Rose 
Published: November 2024

AbstractPiper tuberculatum, traditionally known in Brazil as ‘pimenta‐d'arda,’ ‘pimenta‐longa,’ or ‘pimenta de macaco,’ has been used in Brazilian folk medicine to treat inflammatory symptoms. Considering this species’ significant essential oil content, the present study aimed to evaluate the anti‐edematogenic and anti‐inflammatory effects of the crucial oil Piper tuberculatum (EOPT) in vivo. To this end, Swiss mice (Mus musculus) of both sexes were treated orally with the EOPT at 50, 100, and 250 mg/Kg. The rotarod and open field evaluated the potential activity in the central nervous system. At the same time, formalin and abdominal writhing tests were carried out to perform the pharmacological screening of the essential oil. Next, the anti‐edematogenic effect was assessed using paw edema models induced by carrageenan, dextran, histamine, and arachidonic acid. The anti‐inflammatory activity was then characterized in peritonitis (acute) and granuloma (chronic) models. The EOPT treatment at the highest dose (250 mg/kg) showed no indication of central activity. All the EOPT doses (50, 100, and 250 mg/kg) had analgesic effects associated with anti‐inflammatory mechanisms in screening models. Accordingly, the treatment (EOPT 100 mg/Kg) inhibited the inflammatory process in acute and chronic models. In conclusion, EOPT has analgesic, antiedematogenic, and anti‐inflammatory effects, highlighting its potential use in developing anti‐inflammatory drugs.
Apigenin Improves Ovarian Dysfunction Induced by 4‐Vinylcyclohexene Diepoxide via the AKT/FOXO3a Pathway
Authors: Yu Yang , Zhang Tianchan , Li Xin , Yu Tianyang , Meng Fanci , Luan Yifeng , Cong Huifang , Wu Xiuhong 
Published: November 2024

ABSTRACTPerimenopausal syndrome is a significant issue that disturbs women's metabolism, mood and quality of life. Apigenin (4′,5,7‐trihydroxyflavone) is a natural flavonoid that exhibits antioxidant, anti‐inflammatory and anticancer effects. The present study aims to investigate the effect of apigenin on perimenopausal syndrome by combining bioinformatics analysis with in vivo experiments. The mouse model with perimenopausal syndrome was established using 4‐vinylcyclohexene diepoxide (VCD) treatment. Apigenin alleviated VCD‐induced disorder of estrous cycle and shrinkage of ovarian tissue. The reduction of anti‐Muller hormone and the increase of follicle stimulation hormone and luteinizing hormone triggered by VCD were reversed by apigenin in a dose‐dependent manner. Apigenin suppressed the VCD‐induced decrease of primordial, primary, secondary and antral follicle number in ovarian tissue. Oxidative stress in ovarian tissue was activated by VCD treatment through increasing the reactive oxygen species production. High concentration of apigenin significantly reversed the alteration induced by VCD. Apigenin alleviated VCD‐induced cell apoptosis through regulating Bax, Bcl‐2, cleaved PARP1 and caspase‐3. Furthermore, the phosphorylation of AKT and FOXO3a was inhibited by VCD and activated by apigenin in a dose‐dependent manner. Collectively, apigenin effectively mitigates the ovarian dysfunction through suppressing oxidative stress and apoptosis via the AKT/FOXO3a signaling pathway.