bluuebunny/crossref_metadata_2025 huggingface dataset:
Mathematical Models for Named Data Networking Producer Mobility Techniques: A Review
Authors: Azamuddin Wan Muhd Hazwan , Mohd Aman Azana Hafizah , Sallehuddin Hasimi , Salam Maznifah , Abualsaud Khalid
Published: February 2024

One promising paradigm for content-centric communication is Named Data Networking (NDN), which revolutionizes data delivery and retrieval. A crucial component of NDN, producer mobility, presents new difficulties and opportunities for network optimization. This article reviews simulation strategies designed to improve NDN producer mobility. Producer mobility strategies have developed due to NDN data access needs, and these methods optimize data retrieval in dynamic networks. However, assessing their performance in different situations is difficult. Moreover, simulation approaches offer a cost-effective and controlled setting for experimentation, making them useful for testing these technologies. This review analyzes cutting-edge simulation methodologies for NDN producer mobility evaluation. These methodologies fall into three categories: simulation frameworks, mobility models, and performance metrics. Popular simulation platforms, including ns-3, OMNeT++, and ndnSIM, and mobility models that simulate producer movement are discussed. We also examine producer mobility performance indicators, such as handover data latency, signaling cost, and total packet loss. In conclusion, this comprehensive evaluation will help researchers, network engineers, and practitioners understand NDN producer mobility modeling approaches. By knowing these methodologies’ strengths and weaknesses, network stakeholders may make informed NDN solution development and deployment decisions, improving content-centric communication in dynamic network environments.
Asymptotic Duration for Optimal Multiple Stopping Problems
Authors: Entwistle Hugh N. , Lustri Christopher J. , Sofronov Georgy Yu.
Published: February 2024

We study the asymptotic duration of optimal stopping problems involving a sequence of independent random variables that are drawn from a known continuous distribution. These variables are observed as a sequence, where no recall of previous observations is permitted, and the objective is to form an optimal strategy to maximise the expected reward. In our previous work, we presented a methodology, borrowing techniques from applied mathematics, for obtaining asymptotic expressions for the expectation duration of the optimal stopping time where one stop is permitted. In this study, we generalise further to the case where more than one stop is permitted, with an updated objective function of maximising the expected sum of the variables chosen. We formulate a complete generalisation for an exponential family as well as the uniform distribution by utilising an inductive approach in the formulation of the stopping rule. Explicit examples are shown for common probability functions as well as simulations to verify the asymptotic calculations.
Optimal Decisions on Greenness, Carbon Emission Reductions, and Flexibility for Imperfect Production with Partial Outsourcing
Authors: Dey Bikash Koli , Seok Hyesung , Chung Kwanghun
Published: February 2024

Global emphasis on sustainable development is widespread, with industries playing a pivotal role in advancing global sustainability within the business and retail sectors. Consumer awareness of environmental concerns, such as pollution, prompts a focus on product biodegradability and eco-friendliness. Consequently, customers are drawn to products with higher green credentials. This study delves into the effectiveness of green attributes in retail industries, exploring the optimization of profit through a variable production rate and variable unit production cost, considering the selling price and the demand dependent on the product’s green level. In the long run, production systems may shift to an “out-of-control” state, resulting in the random production of imperfect items that must be remanufactured to maintain the industry’s positive brand image. To mitigate the impact of defective items, the industry opts to partially outsource a percentage of items, preventing shortages. However, this complex retailing system generates a significant amount of carbon emissions. This study introduces investments aimed at reducing carbon emissions to address this issue. In contrast with the existing literature, a green-level-dependent unit raw material cost is considered here for variable unit production cost. Ultimately, this study seeks to maximize the overall system’s profit by optimizing the selling price, order quantity, production rate, green level, and carbon emission reduction investments. The classical optimization technique is utilized to obtain analytic optimum results for the decision variables and total profit. Special cases and sensitivity analyses illustrate the real-world applicability and impact of green levels. Numerical findings indicate that considering the product’s green-level-dependent demand and unit production rate is 22.44% more beneficial than nongreen products, partial outsourcing provides a 1.28% advantage, and flexibility in the production rate yields a 69.60% benefit over traditional systems without green elements. Additionally, technological investments to reduce carbon emissions result in a notable reduction of up to 4.53%.
Phase Shift APOD and POD Control Technique in Multi-Level Inverters to Mitigate Total Harmonic Distortion
Authors: Bano Kalsoom , Abbas Ghulam , Hatatah Mohammed , Touti Ezzeddine , Emara Ahmed , Mercorelli Paolo
Published: February 2024

Multi-level inverters are widely employed to generate new energy because of their huge capacity and benefits in sound control performance. One of the critical areas of study for multi-level inverters is control strategy research. In this study, the control strategy for a multi-level inverter—which is frequently employed in HVDC and FACTS systems—is designed. An asymmetrical D.C. voltage source is supplied to create the appropriate output voltage waveform with fewer total harmonic distortions (THDs) at the output voltage and current waveforms. In this work, the pulse width modulation techniques of POD (phase opposition disposition) and APOD (alternative phase opposition disposition) MC PWM are applied to a multi-level inverter to generate the seven-level output voltage waveform. This study presents an enhanced variable carrier frequency APOD control approach that can successfully lower the overall harmonic distortion rate. The design and completion of the phase-shifting POD and APOD control strategies are followed by an analysis and comparison of the THD situation under various switching frequencies and a simulation and verification of the control strategy using MATLAB simulation. The TI DSP-based control approach has been programmed. The APOD technique increases the output voltage’s THD to 18.27%, while the output current waveform’s THD is reduced to 15.67% by utilizing the APOD PWM technique. Using the POD PWM approach increases the total harmonic distortion (THD) of the voltage waveform by 18.06% and the output current waveform’s THD by 15.45%.
Metabolomics-Guided Discovery of New Dimeric Xanthones from Co-Cultures of Mangrove Endophytic Fungi Phomopsis asparagi DHS-48 and Phomopsis sp. DHS-11
Authors: Wu Jingwan , Chen Dandan , Li Qing , Feng Ting , Xu Jing
Published: February 2024

The co-culture strategy, which mimics natural ecology by constructing an artificial microbial community, is a useful tool for the activation of biosynthetic gene clusters (BGCs) to generate new metabolites, as well as to increase the yield of respective target metabolites. As part of our project aiming at the discovery of structurally novel and biologically active natural products from mangrove endophytic fungi, we selected the co-culture of a strain of Phomopsis asparagi DHS-48 with another Phomopsis genus fungus DHS-11, both endophyted in mangrove Rhizophora mangle considering the impart of the taxonomic criteria and ecological data. The competition interaction of the two strains was investigated through morphology observation and scanning electron microscopy (SEM), and it was found that the mycelia of the DHS-48 and DHS-11 compacted and tangled with each other with an interwoven pattern in the co-culture system. A new approach that integrates HPLC chromatogram, 1HNMR spectroscopy, UPLC-MS-PCA, and molecular networking enabled the targeted isolation of the induced metabolites, including three new dimeric xanthones phomoxanthones L-N (1–3), along with six known analogs (4–9). Their planar structures were elucidated by an analysis of their HRMS, MS/MS, and NMR spectroscopic data and the absolute configurations based on ECD calculations. These metabolites showed broad cytotoxic activity against the cancer cells assessed, of which compounds 7–9 displayed significant cytotoxicity towards human liver cells HepG-2 with IC50 values ranging from 4.83 μM to 12.06 μM. Compounds 1–6 exhibited weak immunosuppressive activity against the proliferation of ConA-induced (T-cell) and LPS-induced (B-cell) murine splenic lymphocytes. Therefore, combining co-cultivation with a metabolomics-guided strategy as a discovery tool will be implemented as a systematic strategy for the quick discovery of target bioactive compounds.
Immunogenetic Background of Chronic Lymphoproliferative Disorders in Romanian Patients—Case Control Study
Authors: Tizu Maria , Calenic Bogdan , Maruntelu Ion , Caragea Andreea Mirela , Talangescu Adriana , Ursu Larisa , Rotarescu Corina , Surugiu Mariana , Constantinescu Alexandra Elena , Constantinescu Ileana
Published: February 2024

Background and Objectives: The implications of the genetic component in the initiation and development of chronic lymphoproliferative disorders have been the subject of intense research efforts. Some of the most important genes involved in the occurrence and evolution of these pathologies are the HLA genes. The aim of this study is to analyze, for the first time, possible associations between chronic lymphoproliferative diseases and certain HLA alleles in the Romanian population. Materials and Methods: This study included 38 patients with chronic lymphoproliferative disorders, diagnosed between 2021 and 2022 at Fundeni Clinical Institute, Bucharest, Romania, and 50 healthy controls. HLA class I and class II genes (HLA-A/B/C, HLA-DQB1/DPB1/DRB1) were investigated by doing high resolution genotyping using sequence specific primers (SSP). Results: Several HLA alleles were strongly associated with chronic lymphoproliferative disorders. The most important finding was that the HLA-C*02:02 (p = 0.002, OR = 1.101), and HLA-C*12:02 (p = 0.002, OR = 1.101) have a predisposing role in the development of chronic lymphoproliferative disorders. Moreover, we identified that HLA-A*11:01 (p = 0.01, OR = 0.16), HLA-B*35:02 (p = 0.037, OR = 0.94), HLA-B*81:01 (p = 0.037, OR = 0.94), HLA-C*07:02 (p = 0.036, OR = 0.34), HLA-DRB1*11:01 (p = 0.021, OR = 0.19), and HLA-DRB1*13:02 (p = 0.037, OR = 0.94), alleles have protective roles. Conclusions: Our study indicates that HLA-C*02:02 and HLA-C*12:02 are positively associated with chronic lymphoproliferative disorders for our Romanian patients while HLA-DRB1*11:01, HLA-DRB1*13:02, and HLA-B*35:02 alleles have a protective role against these diseases.
Monotonic and Fatigue Behaviour of the 51CrV4 Steel with Application in Leaf Springs of Railway Rolling Stock
Authors: Gomes Vítor M. G. , Souto Carlos D. S. , Correia José A. F. O. , de Jesus Abílio M. P.
Published: February 2024

Leaf springs are components of railway rolling stock made of high-strength alloyed steel to resist loading and environmental conditions. Combining the geometric notches with the high surface roughness of its leaves, fatigue models based on local approaches might be more accurate than global ones. In this investigation, the monotonic and fatigue behaviour of 51CrV4 steel for application in leaf springs of railway rolling stock is analysed. Fatigue models based on strain-life and energy-life approaches are considered. Additionally, the transient and stabilised behaviours are analysed to evaluate the cyclic behaviour. Both cyclic elastoplastic and cyclic master curves are considered. Lastly, different fatigue fracture surfaces are analysed using SEM. As a result, the material properties and fatigue models can be applied further in either the design of leaf springs or in the mechanical designs of other components made of 51CrV4 steel.
Improved Interface Morphology and Failure Load of Ultrasonic-Assisted Friction Stir Lap Welding Joint of 2024 Aluminum Alloy to 304 Stainless Steel
Authors: Han Lei , Yu Zhanxing , Yan Dejun , Rao Yuzhong , Ma Lin
Published: February 2024

Achieving high-strength welding joint of aluminum to steel is a highly pressing and challenging task in the manufacturing industries, and friction stir lap welding (FSLW) has advantages for joining these two metals. To further heighten the strength of dissimilar aluminum and steel metals (Al/steel) FSLW joint, the ultrasonic-assisted FSLW (UAFSLW) process was used, and the upper 2024-T4 aluminum alloy and the lower 304 stainless steel were chosen as research object. The results show that the addition of ultrasound eliminates the micro pores, changes the aluminum-rich intermetallic compounds (IMCs) into the iron-rich IMCs and enhances the micro and macro mechanical interlocking structures along the Al/steel lap interface. Under the rational IMCs layer thickness lower than 1.5 μm, the UAFSLW joint has the failure load higher than the traditional FSLW joint. The maximum failure load of UAFSLW joint reaches 7.06 kN, and the loading capacity of this joint is higher than that of reported Al/steel traditional FSLW joint. The UAFSLW process is an effective way to fabricate the high-strength Al/steel lap joint.
Use of Increasing Levels of Low-Quality Forage in Dairy Cows’ Diets to Regulate Enteric Methane Production in Subtropical Regions
Authors: Benaouda Mohammed , González-Ronquillo Manuel , Avilés-Nova Francisca , Zaragoza-Guerrero Reynaldo , Ku-Vera Juan Carlos , Castelán-Ortega Octavio Alonso
Published: February 2024

Dairy cows are the highest daily and annual methane (CH4) producers among all cattle categories. So, the present study aimed to evaluate the effect of increasing supplementation levels of a low-quality forage on dry matter intake (DMI), DM digestibility (DMD), milk production, enteric CH4 emission, gross energy, and protein partitioning in Holstein cows. In total, eight cows (112 ± 38 days postpartum; mean ± s.d.) were randomly assigned to 4 treatments composed of 4 dietary neutral detergent fibre (NDF) inclusion levels (40.2% (control), 43.3%, 46.5%, and 50.5%) in a 4 × 4 repeated Latin square experimental design. The cows were fed corn + alfalfa silage and a concentrate (60:40 forage:concentrate ratio). To increase the contents of low-quality NDF, part of the silage was replaced with maize stover (MSTV). The CH4 production was measured in an open-circuit respiration chamber. The DMI increased significantly and linearly (p < 0.05) with increasing levels of MSTV. However, the CH4 yield decreased (p < 0.0001) as the NDF level increased (32.1, 28.1, 23.1, and 21.3 CH4 L/kg DMI, respectively). DMD decreased as NDF levels in the diet increased (p < 0.0001). The NDF digestibility (DNDF) explained the better (p < 0.0001) CH4 production response than DMD. It was concluded that low-quality forages can be used to regulate CH4 production in subtropical and tropical climate regions.
A Novel Nondestructive Testing Probe Using AlN-Based Piezoelectric Micromachined Ultrasonic Transducers (PMUTs)
Authors: Yin Jiawei , Zhou Zhixin , Lou Liang
Published: February 2024

Ultrasonic nondestructive testing (NDT) usually utilizes conventional bulk piezoelectric transducers as transceivers. However, the complicated preparation and assembly process of bulk piezoelectric ceramics limits the development of NDT probes toward miniaturization and high frequency. In this paper, a 4.4 mm × 4.4 mm aluminum nitride (AlN) piezoelectric micromachined ultrasonic transducer (PMUT) array is designed, fabricated, characterized, and packaged for ultrasonic pulse–echo NDT of solids for the first time. The PMUT array is prepared based on the cavity silicon-on-insulator (CSOI) process and packaged using polyurethane (PU) material with acoustic properties similar to water. The fabricated PMUT array resonates at 2.183 MHz in air and at around 1.25 MHz after PU encapsulation. The bandwidth of the packaged PMUT receiver (244 kHz) is wider than that of a bulk piezoelectric transducer (179 kHz), which is good for axis resolution improvement. In this work, a hybrid ultrasonic NDT probe is designed using two packaged PMUT receivers and one 1.25 MHz bulk transmitter. The bulk transmitter radiates an ultrasonic wave into the sample, and the defect echo is received by two PMUT receivers. The 2D position of the defect could be figured out by time-of-flight (TOF) difference, and a 30 mm × 65 mm detection area is acquired. This work demonstrates the feasibility of applying AlN PMUTs to ultrasonic NDT of solids and paves the way toward a miniaturized NDT probe using AlN PMUT technology.
Exploring the Bioactive Potential of Pisolithus (Basidiomycota): Comprehensive Insights into Antimicrobial, Anticancer, and Antioxidant Properties for Innovative Applications
Authors: Oliveira Rui S. , Preto Marco , Santos Germana , Silva Ana Margarida , Vasconcelos Vitor , Martins Rosário
Published: February 2024

Addressing pressing health concerns, modern medical research seeks to identify new antimicrobials to combat drug resistance, novel molecules for cancer treatment, and antioxidants for inflammation-related diseases. Pisolithus (Basidiomycota) is a ubiquitous and widely distributed fungal genus in forest ecosystems, known for establishing ectomycorrhizal associations with a range of host plants, enhancing their growth, and conferring protection against biotic and abiotic stresses. Beyond ecological applications, Pisolithus yields bioactive compounds with medicinal potential. This comprehensive review explores the transversal biological activity of Pisolithus fungi, aiming to provide a thorough overview of their antimicrobial, anticancer, and antioxidant potential. The focus is on elucidating bioactive compounds within Pisolithus to trigger further research for innovative applications. Compounds from Pisolithus displayed antimicrobial activity against a broad spectrum of microorganisms, including antibiotic-resistant bacteria. The efficacy of Pisolithus-derived compounds matched established medications, emphasizing their therapeutic potential. In anticancer research, the triterpene pisosterol stood out with documented cytotoxicity against various cancer cell lines, showcasing promise for novel anticancer therapies. Pisolithus was also recognized as a potential source of antioxidants, with basidiocarps exhibiting high antioxidant activity. In vivo validation and comprehensive studies on a broader range of compounds, together with mechanistic insights into the mode of action of Pisolithus-derived compounds, are compelling areas for future research.
Pediatric Lyme Disease in Northern Italy: An 18-Year Single-Center Case Series
Authors: Forlanini Federica , Di Tonno Raffaella , Caiazzo Roberta , David Daniela , Valentino Maria Sole , Rimoldi Sara Giordana , Zuccotti Gian Vincenzo , Trevisan Giusto , Basile Francesca Wanda , Giacomet Vania
Published: February 2024

Tracing the profile of pediatric Lyme borreliosis (LB) in Europe is difficult due to the interregional variation in its incidence and lack in notifications. Moreover, the identification of LB can be challenging. This study is an 18-year case series of 130 children and adolescents aged under 18 years referred to the Pediatric Infectious Diseases Unit at L. Sacco Hospital, Milan, with suspicion of LB, between January 2005 and July 2023. The routine serological workup consisted of a two-step process: an initial screening test followed by Western blot (WB). Forty-four (34%) patients were diagnosed with LB. The median age was six years, and 45% were females. Of the children with erythema migrans (EM), 33 (57%) were confirmed as having true EM, and, of these, 4 (12%) were atypical. Ten (23%) patients had early disseminated/late diseases, including facial nerve palsy (n = 3), early neuroborreliosis (n = 1), arthritis (n = 3), relapsing fever (n = 2), and borrelial lymphocytoma (n = 1). No asymptomatic infections were documented. Over seventy percent of confirmed LB cases (n = 31/44) recalled a history of tick bites; in this latter group, 19 (61%) were from the area of the Po River valley in Lombardy. Almost half of the children evaluated for LB complained of non-specific symptoms (fatigue, musculoskeletal pain, skin lesions/rash, and persistent headache), but these symptoms were observed in only two patients with confirmed LB. Most LB cases in our study were associated with EM; two-tier testing specificity was high, but we found frequent non-adherence to international recommendations with regard to the timing of serology, application of the two-step algorithm, and antibiotic over-prescription. Most children were initially assessed for a tick bite or a skin lesion suggestive of EM by a family pediatrician, highlighting the importance of improving awareness and knowledge around LB management at the primary healthcare level. Finally, the strengthening of LB surveillance at the national and European levels is necessary.
Histopathology and Phylogeny of the Dinoflagellate Hematodinium perezi and the Epibiotic Peritrich Ciliate Epistylis sp. Infecting the Blue Crab Callinectes sapidus in the Eastern Mediterranean
Authors: Lattos Athanasios , Papadopoulos Dimitrios K. , Giantsis Ioannis A. , Stamelos Alexios , Karagiannis Dimitrios
Published: February 2024

Bioinvasions constitute both a direct and an indirect threat to ecosystems. Direct threats include pressures on local trophic chains, while indirect threats might take the form of an invasion of a microorganism alongside its host. The marine dinoflagellate Hematodinium perezi, parasitizing blue crabs (Callinectes sapidus), has a worldwide distribution alongside its host. In Greece, fluctuations in the blue crab population are attributed to overexploitation and the effects of climate change. The hypothesis of the present study was that blue crab population reductions cannot only be due to these factors, and that particular pathogens may also be responsible for the fluctuations. To investigate this hypothesis, both lethargic and healthy blue crab specimens were collected from three different fishing sites in order to assess the health status of this important species. Together with the lethargic responses, the hemolymph of the infested crabs presented a milky hue, indicating the first signs of parasitic infestation with H. perezi. The histopathological results and molecular identification demonstrated the effect of the presence of H. perezi in the internal organs and their important role in the mortality of blue crabs. Specifically, H. perezi, in three different tissues examined (heart, gills, hepatopancreas), affected the hemocytes of the species, resulting in alterations in tissue structure. Apart from this dinoflagellate parasite, the epibiotic peritrich ciliate Epistylis sp. was also identified, infecting the gills. This study represents the first detection of H. perezi in the eastern Mediterranean, demonstrating that this is the main causative agent of blue crab mortality on Greek coastlines.
Revealing Juan de Oviedo y de la Bandera’s Artworks: The Case of the Polychrome of a Stone-Carved Sculpture from the Madre de Dios Convent Façade in Seville
Authors: Pérez-Rodríguez José Luis , Robador María Dolores , Larrea Garbiñe , Durán Adrián
Published: February 2024

The entrance of the Madre de Dios convent in Seville was carved in stone by Juan de Oviedo y de la Bandera, an important sculptor who made great artistic productions, highlighting his carvings in wood and stone. Several studies have been carried out on the carvings in wood, but no interest has been paid by experts to the carving pieces in stone. In this work, this polychrome made on stone around 1590 was studied for the first time. Micro-samples were taken and studied using micro-analytical techniques (optical microscopy, SEM-EDX, colourimetry, XRD, FTIR, and Raman spectroscopy). The pigments (smalt, atacamite, malachite, copper resinate, cinnabar, red earth, yellow ochre, carbon, and bone black) and the consolidation product (acrylic resin, very possibly Paraloid B72) were characterized. The experimental study indicated that the polychrome was applied on a layer of white lead (cerussite and hydrocerussite) that was laid on the substrate stone, constituted by calcarenite. This study also includes a comprehensive discussion on the use of these materials and techniques in other artworks within Seville’s cultural heritage.
The Development of a New Smart Evacuation Modeling Technique for Underground Mines Using Mathematical Programming
Authors: Meij Richard , Shishvan Masoud Soleymani , Sattarvand Javad
Published: February 2024

Navigating miners during an evacuation using smart evacuation technology can significantly decrease the evacuation time of an underground mine in case of emergency hazards. This paper presents a mathematical programming model to calculate the most efficient escape path for miners as a critical component of smart evacuation technology. In this model, the total evacuation distance of the crew is minimized and scenarios with blocked pathways and stamina categories for the miners are simulated. The findings revealed that all the tested scenarios were technically feasible. Using the feature that filters out blocked pathways has no downsides as safer routes are calculated and there is no penalty in the computation time. This paper also discusses the social and technical issues that must be resolved before the algorithm can be implemented as an actual escape solution.
ROS Scavenging Effect of Selected Isoflavones in Provoked Oxidative Stress Conditions in Human Skin Fibroblasts and Keratinocytes
Authors: Wójciak Magdalena , Drozdowski Piotr , Ziemlewska Aleksandra , Zagórska-Dziok Martyna , Nizioł-Łukaszewska Zofia , Kubrak Tomasz , Sowa Ireneusz
Published: February 2024

Isoflavones, belonging to polyphenolic compounds, show structural similarity to natural estrogens, and in this context, they have been extensively studied. Some of them are also applied as cosmetic additives; however, little is known regarding their effects on skin cells. In this investigation, common isoflavones, including genistein, daidzein, glycitein, formononetin, and biochanin A, as well as coumestrol, were evaluated for antioxidant activity and their impact on human skin fibroblasts and keratinocytes. Antioxidant effects were assessed using DPPH, ABTS, and FRAP tests, and the ability to scavenge reactive oxygen species (ROS) was tested in cells with H2O2-provoked oxidative stress. The impact on the activity of antioxidant enzymes (SOD, CAT, GSH) and lipid peroxidation (MDA) was also explored. As shown by Alamar Blue and neutral red uptake assays, the compounds were not toxic within the tested concentration range, and formononetin and coumestrol even demonstrated a stimulatory effect on cells. Coumestrol and biochanin A demonstrated significant antioxidative potential, leading to a significant decrease in ROS in the cells stimulated by H2O2. Furthermore, they influenced enzyme activity, preventing depletion during induced oxidative stress, and also reduced MDA levels, demonstrating protection against lipid peroxidation. In turn, genistein, daidzein, and glycitein exhibited low antioxidant capacity.
In Silico Investigations on the Synergistic Binding Mechanism of Functional Compounds with Beta-Lactoglobulin
Authors: Meng Tong , Wang Zhiguo , Zhang Hao , Zhao Zhen , Huang Wanlin , Xu Liucheng , Liu Min , Li Jun , Yan Hui
Published: February 2024

Piceatannol (PIC) and epigallocatechin gallate (EGCG) are polyphenolic compounds with applications in the treatment of various diseases such as cancer, but their stability is poor. β-lactoglobulin (β-LG) is a natural carrier that provides a protective effect to small molecule compounds and thus improves their stability. To elucidate the mechanism of action of EGCG, PIC, and palmitate (PLM) in binding to β-LG individually and jointly, this study applied molecular docking and molecular dynamics simulations combined with in-depth analyses including noncovalent interaction (NCI) and binding free energy to investigate the binding characteristics between β-LG and compounds of PIC, EGCG, and PLM. Simulations on the binary complexes of β-LG + PIC, β-LG + EGCG, and β-LG + PLM and ternary complexes of (β-LG + PLM) + PIC, (β-LG + PLM) + EGCG, β-LG + PIC) + EGCG, and (β-LG + EGCG) + PIC were performed for comparison and characterizing the interactions between binding compounds. The results demonstrated that the co-bound PIC and EGCG showed non-beneficial effects on each other. However, the centrally located PLM was revealed to be able to adjust the binding conformation of PIC, which led to the increase in binding affinity with β-LG, thus showing a synergistic effect on the co-bound PIC. The current study of β-LG co-encapsulated PLM and PIC provides a theoretical basis and research suggestions for improving the stability of polyphenols.
Synthesis and Characterization of Durable Antifog Silane–Pyrrolidone Thin Coatings onto Polymeric Films
Authors: Mounayer Natalie , Iline-Vul Taly , Margel Shlomo
Published: February 2024

The fogging of transparent surfaces—condensation of water vapor in the air to a small liquid surface at specific environmental conditions—scatters incident light, creating a blurry vision. Fogging presents a significant challenge in various industries, adversely affecting numerous applications including plastic packaging, agricultural films, and various optical devices. Superhydrophobic or superhydrophilic coatings are the main strategies used to induce antifogging to minimize light scattering. Here, an innovative approach is introduced to mitigate fogging by modifying the surface properties of polymeric films, focusing on corona-treated polyethylene as a model. Coatings were prepared in two successive steps: the addition of radical co-polymerization of methacryloxypropyltriethoxysilane and N-vinylpyrrolidone followed by the step-growth Stöber polymerization of the formed silane monomer. The polymeric dispersion was spread on oxidized films via a Mayer rod and dried. Scanning and force microscopy, FIB, XPS, and UV-vis spectroscopy revealed a thin coating composed of cross-linked siloxane (Si-O-Si) covalently bonded to surface hydroxyls exposing pyrrolidone groups. Contact angle measurements, hot-fog examination, and durability tests indicated a durable antifogging activity.
Facilely Fabricating F-Doped Fe3N Nanoellipsoids Grown on 3D N-Doped Porous Carbon Framework as a Preeminent Negative Material
Authors: Zhang Dan , Zhang Chunyan , Xu Huishi , Huo Zhe , Shi Xinyu , Liu Xiaodi , Liu Guangyin , Yu Chuang
Published: February 2024

Transition metal nitride negative electrode materials with a high capacity and electronic conduction are still troubled by the large volume change in the discharging procedure and the low lithium ion diffusion rate. Synthesizing the composite material of F-doped Fe3N and an N-doped porous carbon framework will overcome the foregoing troubles and effectuate a preeminent electrochemical performance. In this study, we created a simple route to obtain the composite of F-doped Fe3N nanoellipsoids and a 3D N-doped porous carbon framework under non-ammonia atmosphere conditions. Integrating the F-doped Fe3N nanoellipsoids with an N-doped porous carbon framework can immensely repress the problem of volume expansion but also substantially elevate the lithium ion diffusion rate. When utilized as a negative electrode for lithium-ion batteries, this composite bespeaks a stellar operational life and rate capability, releasing a tempting capacity of 574 mAh g–1 after 550 cycles at 1.0 A g–1. The results of this study will profoundly promote the evolution and application of transition metal nitrides in batteries.
Exploring Novel Antidepressants Targeting G Protein-Coupled Receptors and Key Membrane Receptors Based on Molecular Structures
Authors: Yao Hanbo , Wang Xiaodong , Chi Jiaxin , Chen Haorong , Liu Yilin , Yang Jiayi , Yu Jiaqi , Ruan Yongdui , Xiang Xufu , Pi Jiang , Xu Jun-Fa
Published: February 2024

Major Depressive Disorder (MDD) is a complex mental disorder that involves alterations in signal transmission across multiple scales and structural abnormalities. The development of effective antidepressants (ADs) has been hindered by the dominance of monoamine hypothesis, resulting in slow progress. Traditional ADs have undesirable traits like delayed onset of action, limited efficacy, and severe side effects. Recently, two categories of fast-acting antidepressant compounds have surfaced, dissociative anesthetics S-ketamine and its metabolites, as well as psychedelics such as lysergic acid diethylamide (LSD). This has led to structural research and drug development of the receptors that they target. This review provides breakthroughs and achievements in the structure of depression-related receptors and novel ADs based on these. Cryo-electron microscopy (cryo-EM) has enabled researchers to identify the structures of membrane receptors, including the N-methyl-D-aspartate receptor (NMDAR) and the 5-hydroxytryptamine 2A (5-HT2A) receptor. These high-resolution structures can be used for the development of novel ADs using virtual drug screening (VDS). Moreover, the unique antidepressant effects of 5-HT1A receptors in various brain regions, and the pivotal roles of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptor (AMPAR) and tyrosine kinase receptor 2 (TrkB) in regulating synaptic plasticity, emphasize their potential as therapeutic targets. Using structural information, a series of highly selective ADs were designed based on the different role of receptors in MDD. These molecules have the favorable characteristics of rapid onset and low adverse drug reactions. This review offers researchers guidance and a methodological framework for the structure-based design of ADs.
Sol-Gel Synthesis of Zinc Alumotitanate, Monitoring of Chelation, Hydrolysis, Condensation, and Crystallization Processes
Authors: Kurajica Stanislav , Mandić Vilko
Published: February 2024

Zinc alumotitanate sorbents with various compositions were prepared through sol-gel synthesis with the use of ethyl acetoacetate as a chelating agent. The formation and decomposition of chelates, providing insight into sol-gel process advancement, have been successfully monitored via 1H NMR, 13C NMR, and FTIR spectroscopy. It has been established that Al(OBus)3 and Ti(OBun)4 react completely with Eaa, forming chelates after 1 h, while after 24 h hydrolysis is already advanced. Hydrolysis is accelerated in the presence of Zn(NO2)3·6H2O, supplying the water needed for hydrolysis. In dried gels, the amount of ethyl acetoacetate is greatly reduced, and it is mainly present unbound. According to XRD analysis, samples with none or less titania are composed of layered double hydroxide, while in samples with greater amounts of titania, crystal nitrates are present. In all samples except those without Al, the spinel phase with variable composition crystallizes.
Practical Epoxidation of Olefins Using Air and Ubiquitous Iron-Based Fluorous Salen Complex
Authors: Kato Yamato , Kanoh Miho , Kobayashi Hina , Shioiri Takayuki , Matsugi Masato
Published: February 2024

The epoxidation of olefins by substituting “air” for potentially harmful oxidants was achieved using an oxidation method that integrated a fluorous iron(III) salen catalyst derived from common metals and pivalaldehyde. Several aromatic disubstituted olefins were converted into their corresponding epoxides with high efficiency and quantitative yields. This reaction represents an environmentally friendly oxidation process that utilizes an abundant source of air and employs a readily available metal, iron, in the form of salen complexes, making it an environmentally conscious oxidation reaction.
Analytical Assessment of the Antioxidant Properties of the Coneflower (Echinacea purpurea L. Moench) Grown with Various Mulch Materials
Authors: Adebimpe Ojo Celestina , Dziadek Kinga , Sadowska Urszula , Skoczylas Joanna , Kopeć Aneta
Published: February 2024

Antioxidants are added to foods to decrease the adverse effect of reactive species that create undesirable compounds that destroy essential nutrients and, therefore, lower the nutritional, chemical and physical properties of foods. This study was carried out to determine the antioxidant properties of flowers and plant stems with leaves of Echinacea purpurea grown with mulches of different colours and thicknesses. Coneflowers were grown in the Experimental Station of the Agricultural University in Kraków, Poland. The mulching materials used were black, green and brown colours of 100 g/m2 and 80 g/m2 density. In plant material, e.g., flowers or plant stems plus leaves the proximate analysis, the total polyphenol content and the ability to scavenge free radicals (ABTS, DPPH and FRAP) were determined. The results show that flower samples had a higher content of compound proteins, ash and phenolic compounds. The mulching colour and density did not affect the proximate analysis of the E. purpurea plant. Based on the result of this study, E. purpurea is a potential source of natural antioxidants and can be used to improve the antioxidant activity of various food products as well as in cosmetics within the pharmaceutical industry.
Concentrations, Sources and Health Risk Assessment of Polycyclic Aromatic Hydrocarbons in Chinese Herbal Medicines
Authors: Cao Deyan , Zhu Zhu , Zhao Siyuan , Zhang Xi , Lin Jianzai , Wang Junji , Zeng Qinghong , Zhu Meilin
Published: February 2024

The determination and evaluation of 16 polycyclic aromatic hydrocarbons (PAHs) in seven Chinese herbal medicines (CHMs) were conducted through a rapid and straightforward extraction and purification method, coupled with GC-MS. A sample-based solid-phase extraction (SPE) pretreatment technique, incorporating isotopic internal standards, was employed for detecting various medicinal parts of CHMs. The assay exhibited linearity within the range of 5 to 500 ng/mL, with linear coefficients (R2) for PAHs exceeding 0.999. The recoveries of spiked standards ranged from 63.37% to 133.12%, with relative standard deviations (RSDs) ranging from 0.75% to 14.54%. The total PAH content varied from 176.906 to 1414.087 μg/kg. Among the 16 PAHs, phenanthrene (Phe) was consistently detected at the highest levels (47.045–168.640 μg/kg). Characteristic ratio analysis indicated that oil, coal, and biomass combustion were the primary sources of PAHs in CHMs. The health risk associated with CHMs was assessed using the lifetime carcinogenic risk approach, revealing potential health risks from the consumption of honeysuckle, while the health risks of consuming Lycium chinense berries were deemed negligible. For the other five CHMs (glycyrrhizae, Coix lacryma, ginseng, lotus seed, seed of Sterculia lychnophora), the health risk from consumption fell within acceptable ranges. Furthermore, sensitivity analyses utilizing Monte Carlo exposure assessment methods identified PAH levels in CHMs as health risk sensitizers. It is crucial to recognize that the consumption of herbal medicines is not a continuous process but entails potential health risks. Hence, the monitoring and risk assessment of PAH residues in CHMs demand careful attention.
Electrochemical Radical Tandem Difluoroethylation/Cyclization of Unsaturated Amides to Access MeCF2-Featured Indolo/Benzoimidazo [2,1-a]Isoquinolin-6(5H)-ones
Authors: Tian Yunfei , Guo Dongyu , Zheng Luping , Yang Shaolu , Zhang Ningning , Fu Weijun , Li Zejiang
Published: February 2024

A metal-free electrochemical oxidative difluoroethylation of 2-arylbenzimidazoles was accomplished, which provided an efficient strategy for the synthesis of MeCF2-containing benzo[4,5]imidazo[2,1-a]-isoquinolin-6(5H)-ones. In addition, the method also enabled the efficient construction of various difluoroethylated indolo[2,1-a]isoquinolin-6(5H)-ones. Notably, this electrochemical synthesis protocol proceeded well under mild conditions without metal catalysts or exogenous additives/oxidants added.
Mechanism of Phosphate Desorption from Activated Red Mud Particle Adsorbents
Authors: Yang Zhiwen , Li Longjiang , Wang Yalan
Published: February 2024

Herein, activated red mud particles are used as adsorbents for phosphorus adsorption. HCl solutions with different concentrations and deionized water are employed for desorption tests, and the desorption mechanism under the following optimal conditions is investigated: HCl concentration = 0.2 mol/L, desorbent dosage = 0.15 L/g, desorption temperature = 35 °C, and desorption time = 12 h. Under these conditions, the phosphate desorption rate and amount reach 99.11% and 11.29 mg/g, respectively. Notably, the Langmuir isothermal and pseudo-second-order kinetic linear models exhibit consistent results: monomolecular-layer surface desorption is dominant, and chemical desorption limits the rate of surface desorption. Thermodynamic analysis indicates that phosphorus desorption by the desorbents is spontaneous and that high temperatures promote such desorption. Moreover, an intraparticle diffusion model demonstrates that the removal of phosphorus in the form of precipitation from the surface of an activated hematite particle adsorbent primarily occurs via a chemical reaction, and surface micromorphological analysis indicates that desorption is primarily accompanied by Ca dissolution, followed by Al and Fe dissolutions. The desorbents react with the active elements in red mud, and the vibrations of the [SiO4]4− functional groups of calcium–iron garnet and calcite or aragonite disappear. Further, in Fourier-transform infrared spectra, the intensities of the peaks corresponding to the PO43− group considerably decrease. Thus, desorption primarily involves monomolecular-layer chemical desorption.
Detection of 26 Drugs of Abuse and Metabolites in Quantitative Dried Blood Spots by Liquid Chromatography–Mass Spectrometry
Authors: Meikopoulos Thomas , Gika Helen , Theodoridis Georgios , Begou Olga
Published: February 2024

A method was developed for the determination of 26 drugs of abuse from different classes, including illicit drugs in quantitative dried blood spots (qDBSs), with the aim to provide a convenient method for drug testing by using only 10 μL of capillary blood. A satisfactory limit of quantification (LOQ) of 2.5 ng/mL for 9 of the compounds and 5 ng/mL for 17 of the compounds and a limit of detection (LOD) of 0.75 ng/mL for 9 of the compounds and 1.5 ng/mL for 17 of the compounds were achieved for all analytes. Reversed-phase liquid chromatography was applied on a C18 column coupled to MS, providing selective detections with both +ESI and -ESI modes. Extraction from the qDBS was performed using AcN-MeOH, 1:1 (v/v), with recovery ranging from 84.6% to 106%, while no significant effect of the hematocrit was observed. The studied drugs of abuse were found to be stable over five days under three different storage conditions (at ambient temperature 21 °C, at −20 °C, and at 35 °C), thus offering a highly attractive approach for drug screening by minimally invasive sampling for individuals that could find application in forensic toxicology analysis.
Application of Copper–Sulfur Compound Electrode Materials in Supercapacitors
Authors: Lu Junhua , Jiang Hedong , Guo Pingchun , Li Jiake , Zhu Hua , Fan Xueyun , Huang Liqun , Sun Jian , Wang Yanxiang
Published: February 2024

Supercapacitors (SCs) are a novel type of energy storage device that exhibit features such as a short charging time, a long service life, excellent temperature characteristics, energy saving, and environmental protection. The capacitance of SCs depends on the electrode materials. Currently, carbon-based materials, transition metal oxides/hydroxides, and conductive polymers are widely used as electrode materials. However, the low specific capacitance of carbon-based materials, high cost of transition metal oxides/hydroxides, and poor cycling performance of conductive polymers as electrodes limit their applications. Copper–sulfur compounds used as electrode materials exhibit excellent electrical conductivity, a wide voltage range, high specific capacitance, diverse structures, and abundant copper reserves, and have been widely studied in catalysis, sensors, supercapacitors, solar cells, and other fields. This review summarizes the application of copper–sulfur compounds in SCs, details the research directions and development strategies of copper–sulfur compounds in SCs, and analyses and summarizes the research hotspots and outlook, so as to provide a reference and guidance for the use of copper–sulfur compounds.
Computational Assessment of Spectral Heterogeneity within Fresh Glioblastoma Tissue Using Raman Spectroscopy and Machine Learning Algorithms
Authors: Klein Karoline , Klamminger Gilbert Georg , Mombaerts Laurent , Jelke Finn , Arroteia Isabel Fernandes , Slimani Rédouane , Mirizzi Giulia , Husch Andreas , Frauenknecht Katrin B. M. , Mittelbronn Michel , Hertel Frank , Kleine Borgmann Felix B.
Published: February 2024

Understanding and classifying inherent tumor heterogeneity is a multimodal approach, which can be undertaken at the genetic, biochemical, or morphological level, among others. Optical spectral methods such as Raman spectroscopy aim at rapid and non-destructive tissue analysis, where each spectrum generated reflects the individual molecular composition of an examined spot within a (heterogenous) tissue sample. Using a combination of supervised and unsupervised machine learning methods as well as a solid database of Raman spectra of native glioblastoma samples, we succeed not only in distinguishing explicit tumor areas—vital tumor tissue and necrotic tumor tissue can correctly be predicted with an accuracy of 76%—but also in determining and classifying different spectral entities within the histomorphologically distinct class of vital tumor tissue. Measurements of non-pathological, autoptic brain tissue hereby serve as a healthy control since their respective spectroscopic properties form an individual and reproducible cluster within the spectral heterogeneity of a vital tumor sample. The demonstrated decipherment of a spectral glioblastoma heterogeneity will be valuable, especially in the field of spectroscopically guided surgery to delineate tumor margins and to assist resection control.