bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deep image prior cine MR fingerprinting with B1+ spin history correction
Authors: Hamilton Jesse I. , da Cruz Gastão Lima , Rashid Imran , Walker Jonathan , Rajagopalan Sanjay , Seiberlich Nicole 
Published: December 2023

AbstractPurposeTo develop a deep image prior (DIP) reconstruction for B1+‐corrected 2D cine MR fingerprinting (MRF).MethodsThe proposed method combines low‐rank (LR) modeling with a DIP to generate cardiac phase‐resolved parameter maps without motion correction, employing self‐supervised training to enforce consistency with undersampled spiral k‐space data. Two implementations were tested: one approach (DIP) for cine T1, T2, and M0 mapping, and a second approach (DIP with effective B1+ estimation [DIP‐B1]) that also generated an effective B1+ map to correct for errors due to RF transmit inhomogeneities, through‐plane motion, and blood flow. Cine MRF data were acquired in 14 healthy subjects and four reconstructions were compared: LR, low‐rank motion‐corrected (LRMC), DIP, and DIP‐B1. Results were compared to diastolic ECG‐triggered MRF, MOLLI, and T2‐prep bSSFP. Additionally, bright‐blood and dark‐blood images calculated from cine MRF maps were used to quantify ventricular function and compared to reference cine measurements.ResultsDIP and DIP‐B1 outperformed other cine MRF reconstructions with improved noise suppression and delineation of high‐resolution details. Within‐segment variability in the myocardium (reported as the coefficient of variation for T1/T2) was lowest for DIP‐B1 (2.3/8.3%) followed by DIP (2.7/8.7%), LRMC (3.5/10.5%), and LR (15.3/39.6%). Spatial homogeneity improved with DIP‐B1 having the lowest intersegment variability (2.6/4.1%). The mean bias in ejection fraction was −1.1% compared to reference cine scans.ConclusionA DIP reconstruction for 2D cine MRF enabled cardiac phase‐resolved mapping of T1, T2, M0, and the effective B1+ with improved noise suppression and precision compared to LR and LRMC.
Gender differences in cycling motions: On objective functions for urban cycling
Authors: Hoffmann Ramona , Schwöbel Clemens , Kelkel Daniel , Leyendecker Sigrid 
Published: December 2023

AbstractSocietal challenges such as climate change and the energy crisis are putting bicycles at the centre of many people's mobility considerations ‐ but not all. In addition to the need for improved infrastructure, stability and comfort when cycling also play a major role. Simulations offer the possibility to investigate the influence of biometric differences on comfort and stability more cost‐effectively than the measurement methods currently used for bike fitting. Bicycle dynamics and multibody simulation of cycling motions have been the subject of research for a long time. Often data‐driven models are used that follow pre‐established measurement data. Moreover, optimal control simulations for competitive sports are available, where for example, the travel distance during a given time is maximised. However, such models are usually based on the biometric data of an average 18–25 year old male, while the influence of gender differences on cycling motions are rarely explored. Yielding towards closing this gender data gap, we use a discrete mechanics and optimal control framework (DMOCC), which benefits from its structure preserving formulation and has been successfully used for biomechanical applications before. The implemented multibody model of a leg performing a cycling motion can be adapted to individual 3D scans via the geometry parameters and the bounds on the joint angles and torques, providing the possibility to investigate the influence of biometric diversity on the resulting motions. In this first approach, we discuss several possibilities to formulate appropriate objective functions for cycling. The final aim of this study is to supplement a given bike frame by software chosen adaptations so that it optimally fits to individual biometric conditions, thus increasing comfort, the sense of safety and performance, which ultimately enables greater participation in the mobility transition for women, children, and seniors.
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models
Authors: Bowers Gregory A. , Baldasare Corey A. , Seybold Paul G. 
Published: December 2023

AbstractThe subject of keto‐enol equilibrium has a long history and well‐established position within physical organic chemistry. Nonetheless, one still finds numerous reports of confusing findings and questions of accuracy when dealing with its practical application. In this report, some apparently anomalous recent observations are reviewed and then reexamined using density functional theory computations and agent‐based (cellular automata) models of the keto‐enol‐anion equilibrium system. It becomes apparent that a resolution of many of the results can be achieved by taking into account the fact that although the ketone form is often present in overwhelmingly greater concentration, the enol can still contribute significantly to formation of the anion through its much greater acidity. Thus, in these cases, dissociation data assigned solely to the ketone form should in fact be recognized as representing a mixture of contributions from both the keto and the (neglected) enol form.
Structure‐based insights into the mechanism of [4Fe‐4S]‐dependent sulfur insertase LarE
Authors: Zecchin Paolo , Pecqueur Ludovic , Oltmanns Jonathan , Velours Christophe , Schünemann Volker , Fontecave Marc , Golinelli‐Pimpaneau Béatrice 
Published: December 2023

AbstractSeveral essential cellular metabolites, such as enzyme cofactors, contain sulfur atoms and their biosynthesis requires specific thiolation enzymes. LarE is an ATP‐dependent sulfur insertase, which catalyzes the sequential conversion of the two carboxylate groups of the precursor of the lactate racemase cofactor into thiocarboxylates. Two types of LarE enzymes are known, one that uses a catalytic cysteine as a sacrificial sulfur donor, and the other one that uses a [4Fe‐4S] cluster as a cofactor. Only the crystal structure of LarE from Lactobacillus plantarum (LpLarE) from the first class has been solved. We report here the crystal structure of LarE from Methanococcus maripaludis (MmLarE), belonging to the second class, in the cluster‐free (apo‐) and cluster‐bound (holo‐) forms. The structure of holo‐MmLarE shows that the [4Fe‐4S] cluster is chelated by three cysteines only, leaving an open coordination site on one Fe atom. Moreover, the fourth nonprotein‐bonded iron atom was able to bind an anionic ligand such as a phosphate group or a chloride ion. Together with the spectroscopic analysis of holo‐MmLarE and the previously reported biochemical investigations of holo‐LarE from Thermotoga maritima, these crystal structures support the hypothesis of a reaction mechanism, in which the [4Fe‐4S] cluster binds a hydrogenosulfide ligand in place of the chloride anion, thus generating a [4Fe‐5S] intermediate, and transfers it to the substrate, as in the case of [4Fe‐4S]‐dependent tRNA thiolation enzymes.
Development and application of a multiple reaction monitoring method for the simultaneous quantification of sodium channels Nav1.1, Nav1.2, and Nav1.6 in solubilized membrane proteins from stable HEK293 cell lines, rodents, and human brain tissues
Authors: Kwan Rainbow , Das Prerna , Gerrebos Neelan , Li Jenny , Wang Xin Yin , DeBoer Gina , Emnacen‐Pankhurst Vanessa , Lin Sophia , Feng Raymond , Goodchild Sam , Sojo Luis E. 
Published: December 2023

RationaleNav1.1, 1.2, and 1.6 are transmembrane proteins acting as voltage‐gated sodium channels implicated in various forms of epilepsy. There is a need for knowing their actual concentration in target tissues during drug development.MethodsUnique peptides for Nav1.1, Nav1.2, and Nav1.6 were selected as quantotropic peptides for each protein and used for their quantification in membranes from stably transfected HEK293 cells and rodent and human brain samples using ultra‐high‐performance liquid chromatography–electrospray ionization tandem mass spectrometry.ResultsNav 1.1, 1.2, and 1.6 protein expressions in three stably individually transfected HEK293 cell lines were found to be 2.1 ± 0.2, 6.4 ± 1.2, and 4.0 ± 0.6 fmol/μg membrane protein, respectively. In brains, Nav1.2 showed the highest expression, with approximately three times higher (P < 0.003) in rodents than in humans at 3.05 ± 0.57, with 3.35 ± 0.56 in mouse and rat brains and 1.09 ± 0.27 fmol/μg in human brain. Both Nav1.1 and 1.6 expressions were much lower in the brains, with approximately 40% less expression in human Nav1.1 than rodent Nav1.1 at 0.49 ± 0.1 (mouse), 0.43 ± 0.3 (rat), and 0.28 ± 0.04 (humans); whereas Nav1.6 had approximately 60% less expression in humans than rodents at 0.27 ± 0.09 (mouse), 0.26 ± 0.06 (rat), and 0.11 ± 0.02 (humans) fmol/μg membrane proteins.ConclusionsMultiple reaction monitoring was used to quantify sodium channels Nav1.1, 1.2, and 1.6 expressed in stably transfected HEK293 cells and brain tissues from mice, rats, and humans. We found significant differences in the expression of these channels in mouse, rat, and human brains. Nav expression ranking among the three species was Nav1.2 ≫ Nav1.1 > Nav1.6, with the human brain expressing much lower concentrations overall compared to rodent brain.
Mediastinal epithelioid inflammatory myofibroblastic sarcoma with the EML4‐ALK fusion: A case report and literature review
Authors: Pan Tingyu , Sun Xinyu , Wu Xiao , Tang Futing , Zhou Xianmei , Wang Qian , Chen Shi 
Published: December 2023

AbstractEpithelioid inflammatory myofibroblastic sarcoma (EIMS) is an aggressive subtype of inflammatory myofibroblastic tumour which rarely affects the chest cavity. We, for the first time, report a case of mediastinal EIMS with the EML4‐ALK fusion. A young woman presented to our hospital with cough, chest tightness and shortness of breath. Computed tomography (CT) showed a mixed attenuation soft‐tissue mass in the right middle and upper mediastinum. Negative results were obtained from bronchoscopy forceps biopsy and endobronchial ultrasound‐guided transbronchial fine needle aspiration. CT‐guided percutaneous biopsy was finally performed. However, due to the rapidly progressed EIMS that compressed the trachea and right main bronchus, the patient died of respiratory failure 1 day before diagnosis. EIMS progresses rapidly, and an early diagnosis is important. For mediastinal EIMS, CT‐guided percutaneous biopsy may be useful. Next‐generation sequencing of blood may be instructive to EIMS patients who are intolerant to invasive biopsy.
Observer‐based distributed average tracking of second‐order multi‐agent systems with disturbances
Authors: Liu Boning , Wei Bo , Yin Huan 
Published: December 2023

AbstractThis article addresses the problem of distributed average tracking for second‐order multi‐agent systems with disturbances. The unknown disturbances inject into the velocity dynamics, resulting in the degradation of system stability. An extended state observer is designed to estimate the velocities and disturbances. Then, an observer‐based average tracking protocol is proposed, which does not require velocity measurements, and the unknown disturbances are compensated by the estimations. The protocol is implemented in a distributed fashion, without requiring any global information, and is robust to initialization errors. Through Lyapunov analysis, it is verified that the second‐order multi‐agent system can achieve distributed average tracking under the proposed protocol. Finally, the effectiveness of the control method is demonstrated by simulations.
PbS/p‐Si NW Heterojunction Thin Film Device for Room Temperature NH3 Detection
Authors: Aggarwal Rinki , Kumar Vivek , Jain Vinod K. , Sengupta Sucheta 
Published: December 2023

AbstractOne dimensional heterostructures with a definite interface where the host particle is decorated with the secondary material have been widely exploited for photocatalysis because of increased efficiency. Herein we report the synthesis of PbS−Si NW heterojunction using low temperature chemical bath deposition (CBD) techniques. Temperature, time, and the complexing agents of the growth solution were optimized to control the morphology and the resultant properties of the heterojunction thin films. These synthesized thin films exhibit high sensor responses in the presence of ammonia (NH3) due to an increase in the surface area and efficient p‐n junction formation. Additionally, there is a vast improvement in the detection limit of the sensors as our device was found to respond at concentrations as low as 0.1 ppm. Growth conditions are found to have significant influence on the sensor response.
Highly Efficient Catalytic Soot Combustion Over Potassium‐Promoted Pine Needles‐Like CoMnO Nanoarray Monolithic Catalysts
Authors: Xu Dawei , Zhang Jialin , Gao Yue , Ding Tong , Tian Ye , Song Song , Cao Chunmei , Li Xingang 
Published: December 2023

AbstractHerein, we report the high catalytic activity of the potassium‐promoted pine needles‐like Co2.7Mn0.3O4 nanoarray catalysts supported on the monolithic three‐dimensional macroporous (3‐DM) Ni foam substrate (xK/Co2.7Mn0.3O4−NF) by hydrothermal process and wet impregnation method for soot combustion. The 3‐DM structure of Ni foam and the macroporous nanostructure created by Co2.7Mn0.3O4 nano‐composites greatly improve the contact opportunities between soot particulates and catalysts. Our characterization results show that the addition of potassium promotes the mobility of oxygen species due to the low melting point of K‐containing compounds, and the strong interaction between potassium species and Co2.7Mn0.3O4 nano‐composites not only increases the number of active oxygen species but also improves the oxidizability of the xK/Co2.7Mn0.3O4−NF catalysts for soot oxidation. The impact of the K loadings on the catalysts displays a volcano‐type on the performance of soot oxidation and the catalyst loaded with 8 wt.% potassium species shows the highest activity with T50 at 314 °C in 600 ppm NO/O2/N2 flow, as well as high stability and water resistance. Simultaneously, the electron transfer and oxygen transfer mechanisms for soot combustion are discussed in detail. The strategy employed in this work has potential application prospects in other catalytic oxidation systems.
Fabrication and Characterization of Zein/PDADMAC Nanoparticles to Encapsulate Tebuconazole by Antisolvent Precipitation Method**
Authors: Liu Hui , Shi Wenhui , Li Shiqing , Lei Bin , Li Shujing , Zhang Xiaojun 
Published: December 2023

AbstractIn order to improve the sustained release effect and antifungal activity of tebuconazole (TEB), zein /poly dimethyl diallyl ammonium chloride (PDADMAC) nanoparticles (NPs) were prepared in this study. The hollow zein NPs were made by anti‐solvent precipitation method in which sodium carbonate was chosen as sacrificial template, and PDADMAC was combined with zein NPs via electrostatic self‐assembly after loading TEB. The NPs were characterized through particle size, Zeta potential, scanning electron microscopy (SEM), sustained release effect, contact angle, encapsulation efficiency (EE), loading efficiency (LE) and antifungal activity. In this study, TEB/zein/PDADMAC NPs were stable for at least 28 days at room temperature. The release of TEB showed lower release in NPs compared with technical concentrate (TEB TC, 98 %). In addition, NPs also significantly influenced performance such as wetting performance and antifungal activity. The developed functional TEB/zein/PDADMAC NPs with excellent properties can be promising for antifungal pesticide applications.
Improving the Fracture Toughness and Strength of Epoxy Resin Using NH2‐silica‐C8H17 Janus Nanosheets
Authors: Liu Nan , Zhu Binglian , Zhang Rutong , Zhong Weiqiao , Chen Qibin 
Published: December 2023

AbstractIn this work, a NH2‐silica‐C8H17 Janus nanosheet with short n‐octyl chains on one side and aminopropyl groups on the opposite side was prepared by the sol‐gel method. This nanosheet was used to improve the toughness and strength of epoxy resin. The morphologies and structures of Janus nanosheets and the properties of NH2‐silica‐C8H17/epoxy nanocomposites were characterized. Results show that the addition of Janus nanosheets not only increases the storage modulus and glass transition temperature of nanocomposites, but also improves their mechanical performance and thermal stability. The tensile strength, elongation at break, fracture toughness and impact strength of nanocomposites are increased by ca. 57, 80, 74 and 63 %, respectively, at the 0.5 wt.% loading of Janus nanosheets. These findings suggest that NH2‐silica‐C8H17 Janus nanosheets exert an effective influence on the toughness and strength of ultimate nanocomposites, which is attributed to the fact that NH2‐silica‐C8H17 Janus nanosheet simultaneously contains n‐octyl and aminopropyl groups on both sides, thus improving the nanosheet/matrix interface adhesion.
Diversification Via Coupling Reactions and Biological Activities of Pyrimidine Derivatives
Authors: Ullah Arif , Shah Bukhari Kareem , Khan Shahab , Farooq Faiza , Wahab Abdul , Hussain Tanveer , Saleem Sania , Babar Natasha 
Published: December 2023

AbstractPyrimidine derivatives have attracted much attention in medicinal chemistry because of their diversified biological properties and potential therapeutic applications. The Suzuki‐Miyaura, Sonogashira, and Buchwald‐Hartwig coupling reactions provide flexible methods for synthesizing structurally diverse pyrimidine derivatives. These reactions can modify the pyrimidine structure to incorporate different functional groups and substitution patterns, improving the pharmacological activities and maximizing the drug‐like properties. Using other coupling partners, such as aryl and heteroaryl moieties, has produced novel pyrimidine‐based scaffolds with enhanced bioactivity profiles. This comprehensive review examines the biological activities of pyrimidine derivatives, concentrating on how their diversification via coupling reactions utilizing synthetic techniques has affected their pharmacological properties. Investigating various biological effects and exploring novel artificial techniques present great opportunities for creating next‐generation medicines with improved efficacy and selectivity.
Direct Synthesis of 8‐Fluorocaffeine and Its Transformation to 8‐Substituted Caffeine
Authors: Rachmadhaningtiyas Dyah Ayu , Hermawati Elvira , Juliawaty Lia Dewi , Wahyuningrum Deana 
Published: December 2023

AbstractCaffeine is a naturally occurring central nervous system (CNS) stimulant found in many drinks and foods. Many interesting biological activities of caffeine, and some of its derivatives, have been reported. Therefore, this study aims to conduct chemical transformations of caffeine. The method used is direct fluorination of caffeine using Selectfluor® in acetonitrile at room temperature, followed by purification to obtain 8‐fluorocaffeine. This reaction can be done on a multigram scale. Subsequently, 8‐fluorocaffeine was further modified by a nucleophilic substitution reaction with amines and alcohols as the nucleophiles under reflux conditions in an appropriate solvent to form fifteen 8‐substituted caffeine derivatives, with yields ranging from moderate to high. Of these derivatives, four are novel compounds, which are 8‐(3‐chloro‐4‐fluorophenyl)aminocaffeine, 8‐(3‐aminophenyl)amino‐caffeine, 8‐(azetidin‐1‐yl)‐caffeine, and 8‐(tetrahydrofuran‐3‐yl)oxycaffeine.
Unraveling the Anticancer Potential of Cinnamonitrile Derivatives: In vitro Evaluation and Molecular Docking
Authors: Faghih‐Mirzaei Ehsan , Kavousi Hanie , Langarizadeh Mohammad Amin , Asadipour Ali , Sabouri Salehe , Pourshojaei Yaghoub 
Published: December 2023

AbstractCancer remains a formidable global healthcare challenge, driving relentless research efforts. Among the diverse compounds explored for their potential in combating cancer, α,β‐unsaturated compounds have exhibited intriguing biological activities, including anticancer properties. In this study, we embarked on synthesizing novel α,β‐unsaturated compounds anchored by a phenylacrylonitrile base using the Knoevenagel reaction. Our investigation delved into the cytotoxicity of these compounds, where two standouts, 3 f and 3 g, demonstrated remarkable antiproliferative efficacy comparable to the established chemotherapy drug, doxorubicin, when tested against various cancer cell lines. Additionally, the influence of these compounds was evident as DNA fragmentation became apparent after a mere 24‐hour exposure. Molecular docking analysis unveiled a compelling interaction between our synthesized compounds and the P38‐α receptor, a pivotal player in the Mitogen‐Activated Protein (MAP) kinase 14 pathway. This revelation suggests the potential of our compounds to target this receptor, opening new avenues for further exploration. Our research not only underscores the promising anticancer potential of these α,β‐unsaturated compounds but also identifies a specific molecular target, P38‐α, paving the way for future investigations in cancer therapeutics. In an ever‐evolving quest to combat cancer, this study contributes valuable insights that may hold the key to innovative treatment strategies.
Unsymmetrical Bis‐Coumarin Based on o‐Hydroxy Aldehydes and 4‐Hydroxy Coumarin: Expedient Synthesis, Single Crystal X‐rays and DFT Studies
Authors: Das Barnali , Paul Abhijit Rudra , De Utpal C. , Paul Bhaswati , Natarajan Ramalingam , Chakraborty Sourav , Majumdar Swapan 
Published: December 2023

AbstractBis‐coumarins are distinguished derivatives of coumarin which bear numerous pharmaceutical and other applications. In continuation of our ongoing research towards the development of benign protocols for various heterocyclic systems, herein we report an Amberlyst 15 mediated synthesis of unsymmetrical bis‐coumarins via in situ generation and cyclization of symmetrical bis‐coumarinyl methanes derived from o‐hydroxy aromatic aldehydes and 4‐hydroxy coumarin. Aldehydes of both electron‐donating and electron‐withdrawing units underwent smooth conversion to their respective unsymmetrical bis‐coumarins (76–98 % yield) without leaving any side products or intermediates. The catalyst used in the present protocol is cost‐effective, eco‐friendly, and readily available which could be recovered and reused several times. This methodology offers operational simplicity, low catalyst loading, and avoids the use of toxic solvents/reagents and the product can be isolated without chromatography. DFT study indicated that the driving force for the cyclisation of symmetrical bis‐coumarin is the minimization of the tetrahedral bond angle deviations along with other small non‐covalent interactions. Some DFT data was also verified with the data obtained from the X‐rays crystallographic study.