bluuebunny/crossref_metadata_2025_split huggingface dataset:
Unique Fn3‐like biosensor in σI/anti‐σI factors for regulatory expression of major cellulosomal scaffoldins in Pseudobacteroides cellulosolvens
Authors: Dong Sheng , Chen Chao , Li Jie , Liu Ya‐Jun , Bayer Edward A. , Lamed Raphael , Mizrahi Itzhak , Cui Qiu , Feng Yingang 
Published: October 2024

AbstractLignocellulolytic clostridia employ multiple pairs of alternative σ/anti‐σ (SigI/RsgI) factors to regulate cellulosomal components for substrate‐specific degradation of cellulosic biomass. The current model has proposed that RsgIs use a sensor domain to bind specific extracellular lignocellulosic components and activate cognate SigIs to initiate expression of corresponding cellulosomal enzyme genes, while expression of scaffoldins can be initiated by several different SigIs. Pseudobacteroides cellulosolvens contains the most complex known cellulosome system and the highest number of SigI–RsgI regulons yet discovered. However, the function of many RsgI sensor domains and their relationship with the various enzyme types are not fully understood. Here, we report that RsgI4 from P. cellulosolvens employs a C‐terminal module that bears distant similarity to the fibronectin type III (Fn3) domain and serves as the sensor domain. Substrate‐binding analysis revealed that the Fn3‐like domain of RsgI4 represents a novel carbohydrate‐binding module (CBM) that binds to a wide range of polysaccharide types. Structure determination further revealed that the Fn3‐like domain belongs to the type B group of CBMs with a predicted concave face for substrate binding. Promoter sequence analysis of cellulosomal genes revealed that SigI4 is responsible for cellulosomal regulation of major scaffoldins rather than enzymes, consistent with the broad substrate specificity of the RsgI4 sensor domain. Notably, scaffoldins are invariably required as cellulosome components regardless of the substrate type. These findings suggest that the intricate cellulosome system of P. cellulosolvens comprises a more elaborate regulation mechanism than other bacteria and thus expands the paradigm of cellulosome regulation.
Adjoint‐based observation impact on meteorological forecast errors in the Arctic
Authors: Kim Dae‐Hui , Kim Hyun Mee 
Published: October 2024

AbstractAccurate weather forecasting using numerical weather prediction in the Arctic remains a challenge owing to the complex atmospheric dynamics and relatively sparse observations of the region. Nevertheless, the impact of observations used for data assimilation (DA) on forecast errors (observation impacts, OIs) in the Arctic has not been fully explored. This study evaluated the OIs on 24 hr forecast errors in the Arctic by the adjoint‐based forecast sensitivity OI (FSOI) method using the Polar Weather Research and Forecasting (WRF) model, three‐dimensional variational DA, and adjoint model of WRFPLUS. The time‐averaged FSOI during August 2018 was analyzed in terms of the type, variable, satellite channel, altitude, and horizontal location of the observations. The results showed that the total FSOI was greatest for aircraft observations (AIRCRAFT), followed by sonde observations, scatterometer sea‐surface winds, advanced microwave sounding unit‐A radiance data from each satellite, and surface synoptic observations. The impact of AIRCRAFT in reducing forecast errors was greater in the Arctic than in other regions of the globe. The total FSOI of the advanced microwave sounding unit‐A radiance data from all four satellites was the greatest among the total FSOI of the individual observation types. For both AIRCRAFT and sonde observations, the FSOI per observation increased at higher latitudes, indicating that forecast errors in the Arctic could be reduced when upper atmospheric in‐situ observations at higher latitudes are used for DA. The beneficial ratio of the Global Positioning System precipitable water in the Arctic was greater than that in the midlatitudes with relatively moist atmospheres that cause greater uncertainties in converting zenith wet delay. The results of this study can contribute to configuring an optimal observing system in the Arctic by presenting the relative importance of observations for reducing forecast errors.
Synchronous bilateral typical pulmonary carcinoid tumours diagnosed by robotic navigation bronchoscopy: A unique case
Authors: Megahed Menna , Sharif Roozbeh , Abdeen Yazan 
Published: October 2024

AbstractPulmonary carcinoids are uncommon malignant neoplasms, believed to derive from specialized neuroendocrine cells known as Kulchitsky cells. We evaluated a 69‐year‐old female presenting symptoms consistent with carcinoid syndrome, such as intermittent flushing and diarrhoea, along with complaints of shortness of breath and cough. Imaging revealed bilateral lung nodules, confirmed by biopsy to be carcinoid tumours. The treatment of choice for carcinoid tumours is complete surgical resection. Nonetheless, individualized management plans are crafted based on the tumour's location and the patient's respiratory function as these present challenges to anatomical resection of tumours.
Stealthy Attack Against Distributed State Estimation for Cyber‐Physical Systems
Authors: Wang Jie , Liu Yun , Yuan Hongbo , Yang Wen 
Published: October 2024

ABSTRACTThis article studies a stealthy attack strategy design for distributed state estimation from the perspective of an attacker in cyber‐physical systems, where both internal and external attack scenarios are considered simultaneously. To enhance robustness against outliers and reduce communication burden, a distributed fusion estimator is developed by fusing the innovation residuals of neighboring smart sensor nodes without any attack. Based on the designed distributed fusion estimator, the evolution of the distributed estimation error covariance is analyzed, and its lower and upper bounds are obtained. Moreover, a stealthy attack framework embedding adjustable parameter is designed to weaken the estimation performance, where the constraints of the adjustable parameter are provided based on the desired attack effect. Finally, a simulation example is provided to manifest the validity of the main results.
Distributed Cooperative Control of Heterogeneous Multiagent Systems for Air‐to‐Ground Formation
Authors: Mu Chaoxu , Yao Jiayang , Yang Hongjiu , Li Peng 
Published: October 2024

ABSTRACTThis paper is concerned with a distributed cooperative formation problem for a heterogeneous multiagent system with a car‐like mobile robot, a quadrotor, and an omnidirectional wheeled mobile robot. In the heterogeneous multiagent system, a three‐layer distributed cooperative formation control strategy is constructed to achieve air‐to‐ground formation, the car‐like mobile robot tracks a virtual leader, the quadrotor, and the omnidirectional wheeled mobile robot track the car‐like mobile robot. Two nonlinear leader‐follower controllers based on exponential virtual control laws are designed to maintain formation for the quadrotor and the omnidirectional wheeled mobile robot. A kinematics controller with continuous functions, an improved adaptive sliding mode controller and a suitable back‐stepping controller are introduced in the heterogeneous multiagent system, respectively. Multiagent communication is one of the key steps to accomplish multiagent time synchronization. Experimental results are given to illustrate the applicability of the proposed distributed cooperative control strategy.
An Extensive Computational Investigation of Mycobacterium tuberculosis Pantothenate Synthetase Inhibitors from Diverse‐Lib Compounds Library
Authors: Imran Mohd , Abida  , Guetat Arbi , Iradukunda Patrick Gad , Hudu Shuaibu Abdullahi , Saramba Eric , Alzahrani Abdullah R. , Eltaib Lina , Kamal Mehnaz , Dzinamarira Tafadzwa 
Published: October 2024

AbstractAntibiotics have played a crucial role in significantly reducing the incidence of tuberculosis (TB) infection worldwide. Even before the mid‐20th century, the mortality rate of TB onset within five years was around 50 %. So, the introduction of antibiotics has changed the scenario of TB from a serious threat to a manageable one. However, the emergence of resistance to anti‐TB drugs poses a significant challenge. So, to overcome this situation the therapeutic approaches and drug targets need to be reformed. This study focused on finding potential inhibitors by targeting Pantothenate Synthetase, a crucial enzyme for Mycobacterium tuberculosis (Mtb) survival, through computational drug discovery methods. Molecular docking and virtual screening were employed to identify potential inhibitors from Diverse‐lib. Four compounds, namely CID2813602, 24357538, CID753354, and CID4798023, exhibited strong binding energies and stable interaction with the target protein. Further assessment of these compounds through MD simulation and Post MD simulation showed significant dynamic stability. The minimum energy transition calculated using the free energy landscape analysis of these compounds when docked with Pantothenate Synthetase confirmed the stability of each complex due to its minimum energy production. The free binding energy calculation of each complex also showed the intramolecular interaction contributes to the strong binding affinity of the compounds within the enzyme's active site clarifying their mechanisms of action. This research showcases the effectiveness of computational methods in promptly identifying potential anti‐TB drugs, paving the way for future experimental validation and optimization. It holds promise for the development of new treatments targeting drug‐resistant TB strains.
Electronically Weakly Coupled 4,4′‐Divinylazoarylenes‐Bridged Diruthenium Complexes Featuring Two Ru(CO)Cl(PiPr3)2 Entities
Authors: Abdel‐Rahman Obadah S. 
Published: October 2024

AbstractWe report here on four novel 4,4′‐divinylazoarylenes‐bridged diruthenium complexes featuring two Ru(CO)Cl(PiPr3)2 entities with a general formula of [{Ru(CO)Cl(PiPr3)2}2(μ‐{CH=CH−Ar}2‐N=N‐4,4′)]; Ar=C6H4; [1 azo], C6H3‐2‐Me; [2 azo], C6H3‐(Me)2‐2,6; [3 azo], and C6H2‐(iPr)2‐2,6; [4 azo]. Those five‐coordinated, square‐pyramidal, 16‐valence electrons (VEs) type‐complexes [1 azo]–[4 azo] were successfully synthesized by the stereo‐and regiospecific insertion of the Ru−H bond of the hydrido substrate HRu(CO)Cl(PiPr3)2 into the two terminal acetylenic bonds of the corresponding 4,4′‐diethynylated azoarylenes [L1]–[L4]. They were routinely characterized in their neutral state by traditional IR, UV/Vis and NMR spectroscopic techniques, and in their two‐closely accessible oxidized states by IR, UV/Vis/NIR spectroelectrochemistry along with electrochemical techniques as well as by (TD)‐DFT calculations. Detailed electrochemical studies on these complexes and IR, UV/Vis/NIR spectro(electro)scopic characterization of their oxidized forms along with (TD)‐DFT calculations revealed to massive 4,4′‐divinylazobenzene linker contributions to the two redox processes in addition to the noteworthy negligible electronic interaction “communication” between the two remote redox‐active end‐groups, rendering them as unique weakly coupled borderline class I/II MV systems in accordance with the Robin and Day classification. Incorporating the four bulky iPr substituents into the ortho‐positions of the 4,4′‐divinylazobenzene linker results to a significant decrease in the tendency of the co‐planarity of the bridge.
Catalytic Application of Cs‐Substituted Phosphotungstic Acid (CsxH3‐xPW12O40)‐Mesoporous Zirconium Phosphate (m‐ZrP) Nanocomposite Towards Synthesis of Structurally Diverse Tetrazole Moieties
Authors: Samal Kanyanjali , Mishra B.G. , Pati Anita 
Published: October 2024

AbstractThe rational design of a high surface area heterogeneous nanocomposite catalyst with well‐defined surface acidic sites and structural porosity is a promising approach with potential application in expeditious synthesis of biologically active molecules/scaffolds. In this work, mesoporous zirconium phosphate (m‐ZrP) was synthesized through a hydrothermal process and used as a porous matrix for dispersion of cesium‐exchanged phosphotungstic acid (CsxH3‐xPW12O40) nanoparticles to prepare CsxH3‐xPW12O40‐mZrP nanocomposite systems. Various characterization techniques, including XRD, UV–vis‐DRS, FTIR, FESEM, HRTEM, TGA‐DTA, BET, and TPD, were used to understand the structural, morphological, and surface properties of the composites. XRD analysis revealed the presence of m‐ZrP and cubic CsxH3‐xPW12O40 crystalline phases in the nanocomposite materials. A microscopic study indicated the existence of rod‐shaped morphology that was formed by the coalescence of a large number of spherical nanoparticles with diameters between 150 and 200 nm. The dispersion of CsxH3‐xPW12O40 over the m‐ZrP surface results in significant enhancement of medium and strong acidic sites, with the maximum number of acidic sites observed for the Cs0.5‐PTA‐mZrP composite (0.406 mmol g−1). The catalytic activity of the CsxH3‐xPW12O40‐mZrP nanocomposites was evaluated for rapid synthesis of tetrazole derivatives through [3 + 2] cycloaddition reactions of substituted nitrile and NaN3 under mild conditions. The detailed optimization study revealed that the use of Cs0.5‐PTA‐mZrP catalyst in DMF media afforded 90% yield of the tetrazole at 120 °C. Reaction kinetics study suggested that the optimal Cs0.5‐PTA‐mZrP catalyst exhibited the highest reaction rate of 2.06 × 10−3 mmol h−1m−2 towards tetrazole formation. Structurally diverse tetrazole derivatives in high yield and purity were synthesized under mild conditions using CsxH3‐xPW12O40‐mZrP nanocomposite as catalyst.
A Comparative In Vitro Anticancer Evaluation and In Silico Study of New 1‐(1,3‐Oxazol‐5‐yl)piperidine‐4‐sulfonylamides
Authors: Severin Oleksandr , Obernikhina Nataliya , Pilyo Stepan , Kachaeva Maryna , Kachkovsky Olexiy , Kozachenko Oleksandr , Brovarets Volodymyr , Bodachivskyi Iurii 
Published: October 2024

AbstractIn this work, we synthesized a series of new 1,3‐oxazole derivatives comprising the sulfonylamide group and tested their activity against the human tumor cell line panel. This study further explores the stereoelectronic characteristics of 1,3‐oxazol‐5‐sulfonylamides and new 1‐(1,3‐oxazol‐5‐yl)piperidine‐4‐sulfonylamides to connect their anticancer activity to the molecular structure. Combining in vitro and in silico methods, we analyzed how the proximity of the sulfonylamide group to the heterocyclic ring affects the structure–activity interplay. Herein, our assessment is based on the purported complexation of 1,3‐oxazoles with targeted biomolecular fragments involving the π‐stacking interaction and hydrogen bonding within the prospective complexes. Defining the probability of the prospective drug–target interactions, we detail conformational properties, donor/acceptor capabilities, electronic characteristics, and thermodynamic preference of produced sulfanylamide group containing 1,3‐oxazoles toward biomolecular fragments, identifying the nature of variations in anticancer activity.
Electrochemical Enzyme‐Free Dopamine Sensor Based on Prussian Blue Analogues Oxides and MWCNTs
Authors: Xu Weixin , Chen Yumeng , Liu Yueling 
Published: October 2024

AbstractDopamine is an important catecholamine neurotransmitter and its precise determination is of great significance in the diagnosis and treatment of related diseases. This study presents a high‐performance enzyme‐free electrochemical sensor for dopamine determination based on the combination of Prussian blue analogues oxides with multi‐walled carbon nanotubes (PBO@CNTs). The prepared PBO@CNTs exhibited an increased surface area of 49.79 m2/g with abundant mesoporous nanostructure, which providing numerous electroactive sites. Under the optimal conditions, the PBO@CNTs/Au exhibited a high sensitivity of 178.34 μA mM−1 cm−2, a broad linear range between 0.30 μM to 8 mM and a low detection limit of 0.10 μM. It displayed an excellent selectivity towards dopamine by the successive addition of various interfering species through chronoamperometry studies. Besides, the proposed electrodes enjoyed the excellent repeatability, reproducibility and long‐term stability. We also demonstrated the successful application of this sensor for the determination of dopamine in serum. The results indicated that the dopamine‐selective electrochemical enzyme‐free sensors have great potential in clinical application.
BF3 ⋅ OEt2 as a Versatile Reagent: Applications in Organic Synthesis
Authors: Kumar Sumit , Arora Aditi , Chaudhary Riya , Sapra Shivani , Shankar Bhawani , Kumar Sandeep , Singh Brajendra K. 
Published: October 2024

AbstractBoron trifluoride diethyl etherate, commonly referred to as BF3 ⋅ OEt2, plays a crucial role as a potent reagent in various organic transformations, particularly in the synthesis of heterocyclic systems through the establishment of carbon‐carbon & carbon‐heteroatom bonds. Its Lewis acid properties, reactivity, and stability at room temperature make it essential for a wide range of chemical reactions. BF3 ⋅ OEt2 demonstrates remarkable efficacy in processes such as hydroxylation of double bonds, epoxide cleavage, acid esterification, cyanation, coupling, and diverse cyclization reactions, surpassing other Lewis acids in performance. Its significant impact on organic synthesis extends to the formation of natural products, highlighting its profound significance in the realm of chemistry. The unique properties and versatility of boron trifluoride diethyl etherate make it a fundamental tool for a diverse array of chemical transformations. The numerous applications of this reagent in organic synthesis have prompted the development of a comprehensive review, focusing on its various roles and contributions in this field.
Electrochemical Determination of Tinidazole and Brucine Using Poly (l‐Glutamic Acid) Modified Carbon Nanotube Paste Electrode
Authors: Raksha B. , Manjunatha J. G. , Sumanth D. , Kumar Naveen , Aldossari S. A. , Raril C. 
Published: October 2024

AbstractThis study developed an electrochemical method for the selective and sensitive detection of Tinidazole (TZ) by modifying a bare carbon nanotube paste electrode (BCNTPE) with electrochemically polymerized l‐Glutamic acid (P(L‐GA)/MCNTPE). The modified carbon nanotube paste electrode (MCNTPE) achieved optimal detection with an irreversible peak in a 0.2 M phosphate buffer solution (PBS) at pH 3.5. Characterization of both the P(L‐GA)/MCNTPE and BCNTPE was carried out using techniques such as scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), cyclic voltammetry (CV), and linear sweep voltammetry (LSV). The sensor effectively identified possible interferences from different metals and organic compounds, with scan rate studies indicating that the reaction was controlled by diffusion. The effects of pH and concentration variations were also thoroughly investigated. The active surface area of the P(l‐GA)/MCNTPE and BCNTPE were found to be 0.471 cm2 and 0.217 cm2 respectively. The P(l‐GA)/MCNTPE displayed excellent electrochemical properties, with a limit of detection (LOD) of 0.06 µM and a limit of quantification (LOQ) of 0.2 µM, along with good reproducibility, repeatability, and stability. This study presents a P(l‐GA) MCNTPE that significantly enhances the sensitivity and selectivity for simultaneous detection of TZ and bare carbon nanotube (BCN). The improved electroactive surface area and electron transfer dynamics demonstrate its potential for practical applications in pharmaceutical analysis.
Synthesis of Acetylene‐Functionalized Schiff base for Selective Detection of Al(III) and Exploring Its Antibacterial Properties via In Silico and In Vivo Approach
Authors: Singh Gurjaspreet , Mithun  , Devi Anita , Tamana  , Thakur Yamini , Khurana Sumesh , Vikas  , Singh Baljinder , Joy Monu 
Published: October 2024

AbstractThe identification of perilous metal ions and the treatment of diseases induced by microorganisms are critical areas requiring attention. We report herein the design and development of an acetylene‐functionalized Schiff base compound 4, using a low‐cost and straightforward approach. This compound 4 exhibits dual functions in the detection of harmful metal ions, particularly Al(III), as well as in the prevention of disorders caused by bacteria, specifically Staphylococcus aureus (S. aureus) and Bacillus subtilis (B. subtilis). It was well characterized through the utilization of diverse spectroscopic techniques, such as NMR (1H and 13C), FT‐IR, and mass spectrometry. Furthermore, the complete structure clarification of the Schiff base compound 4 was revealed through the utilization of X‐ray crystallography. The limit of detection (LOD) for Al(III) is 35.5 × 10−8 M, surpassing the WHO drinking water standard of 26.7 µM, underscoring the high sensitivity of compound 4. The antibacterial activity of compound 4 has also been effectively evaluated on Gram‐positive (S. aureus and B. subtilis) bacteria. Furthermore, compound 4 was docked to S. aureus and B. subtilis proteins, which represents outstanding outcomes with binding energies of −7.31 kcal/mol and −7.87 kcal/mol, respectively. The antibacterial activity of the compound 4 in both in vitro and docking studies suggests that it possesses the potential to serve as an antibacterial agent in the future.
Oxygen‐Bonded Amorphous Transition Metal Dichalcogenides with pH‐Responsive Reactive Oxygen Biocatalysis for Combined Antibacterial and Anti‐inflammatory Therapies in Diabetic Wound Healing
Authors: Huang Lingyi , Li Tiantian , Geng Wei , Xie Xiaodong , Wang Peiqi , Deng Yuting , Gao Yang , Bai Ding , Tang Tian , Cheng Chong 
Published: October 2024

AbstractDiabetic wound healing is a formidable challenge, often complicated by biofilms, immune dysregulation, and hindered vascularization within the wound environments. The intricate interplay of these microenvironmental factors has been a significant oversight in the evolution of therapeutic strategies. Herein, the design of an efficient and versatile oxygen‐bonded amorphous transition metal dichalcogenide biocatalyst (aRuS‐Or) with pH‐responsive reactive oxygen biocatalysis for combined antibacterial and anti‐inflammatory therapies in promoting diabetic wound healing is reported. Leveraging the incorporation of Ru─O bonds, aRuS‐Or exhibits optimized adsorption/desorption behavior of oxygen intermediates, thereby enhancing both the reactive oxygen species (ROS) generation activity in acidic conditions and ROS scavenging performance in neutral environments. Remarkably, aRuS‐Or demonstrates exceptional bactericidal potency within infected milieus through biocatalytic ROS generation. Beyond its antimicrobial capability, post‐eradication, aRuS‐Or serves a dual role in mitigating oxidative stress in inflammatory wounds, providing robust cellular protection and fostering an M2‐phenotype polarization of macrophages, which is pivotal for accelerating the wound repair process. The findings underscore the multifaceted efficacy of aRuS‐Or, which harmoniously integrates high antibacterial action with anti‐inflammatory and pro‐angiogenic properties. This triad of functionalities positions aRuS‐Or as a promising candidate for the comprehensive management of complex diabetic ulcers, addressing the unmet needs in the current therapeutics.