bluuebunny/crossref_metadata_2025 huggingface dataset:
What about the Latent Space? The Need for Latent Feature Saliency Detection in Deep Time Series Classification
Authors: Schröder Maresa , Zamanian Alireza , Ahmidi Narges
Published: May 2023

Saliency methods are designed to provide explainability for deep image processing models by assigning feature-wise importance scores and thus detecting informative regions in the input images. Recently, these methods have been widely adapted to the time series domain, aiming to identify important temporal regions in a time series. This paper extends our former work on identifying the systematic failure of such methods in the time series domain to produce relevant results when informative patterns are based on underlying latent information rather than temporal regions. First, we both visually and quantitatively assess the quality of explanations provided by multiple state-of-the-art saliency methods, including Integrated Gradients, Deep-Lift, Kernel SHAP, and Lime using univariate simulated time series data with temporal or latent patterns. In addition, to emphasize the severity of the latent feature saliency detection problem, we also run experiments on a real-world predictive maintenance dataset with known latent patterns. We identify Integrated Gradients, Deep-Lift, and the input-cell attention mechanism as potential candidates for refinement to yield latent saliency scores. Finally, we provide recommendations on using saliency methods for time series classification and suggest a guideline for developing latent saliency methods for time series.
Distributed Disturbance Observer-Based Containment Control of Multi-Agent Systems via an Event-Triggered Approach
Authors: Jian Long , Lv Yongfeng , Li Rong , Kou Liwei , Zhang Gengwu
Published: May 2023

This paper studies the containment control problem of linear multi-agent systems (MASs) subject to external disturbances, where the communication graph is a directed graph with the followers being undirected connections. In order to save communication costs and energy consumption, a distributed disturbance observer-based event-triggered controller is employed based on the relative outputs of neighboring followers. Compared with conventional controllers, our observer-based controller utilizes the relative outputs of neighboring followers at the same triggered instant. Furthermore, it is shown that Zeno behavior can be avoided. Finally, the validity of our proposed methodology is demonstrated by a simulation example.
Performance Augmentation of Cuckoo Search Optimization Technique Using Vector Quantization in Image Compression
Authors: Bakshi Aditya , Gupta Akhil , Tanwar Sudeep , Sharma Gulshan , Bokoro Pitshou N. , Alqahtani Fayez , Tolba Amr , Raboaca Maria Simona
Published: May 2023

For constructing the best local codebook for image compression, there are many Vector Quantization (VQ) procedures, but the simplest VQ procedure is the Linde–Buzo–Gray (LBG) procedure. Techniques such as the Gaussian Dissemination Function (GDF) are used for the searching process in generating a global codebook for particle swarm optimization (PSO), Honeybee mating optimization (HBMO), and Firefly (FA) procedures. However, when particle velocity is very high, FA encounters a problem when brighter fireflies are trivial, and PSO suffers uncertainty in merging. A novel procedure, Cuckoo Search–Kekre Fast Codebook Generation (CS-KFCG), is proposed that enhances Cuckoo Search–Linde–Buzo–Gray (CS-LBG) codebook by implementing a Flight Dissemination Function (FDF), which produces more speed than other states of the art algorithms with appropriate mutation expectations for the overall codebook. Also, CS-KFGC has generated a high Peak Signal Noise Ratio (PSNR) in terms of high duration (time) and better acceptability rate.
Local Solvability for a Compressible Fluid Model of Korteweg Type on General Domains
Authors: Inna Suma , Saito Hirokazu
Published: May 2023

In this paper, we consider a compressible fluid model of the Korteweg type on general domains in the N-dimensional Euclidean space for N≥2. The Korteweg-type model is employed to describe fluid capillarity effects or liquid–vapor two-phase flows with phase transition as a diffuse interface model. In the Korteweg-type model, the stress tensor is given by the sum of the standard viscous stress tensor and the so-called Korteweg stress tensor, including higher order derivatives of the fluid density. The local existence of strong solutions is proved in an Lp-in-time and Lq-in-space setting, p∈(1,∞) and q∈(N,∞), with additional regularity of the initial density on the basis of maximal regularity for the linearized system.
Construction of Local-Shape-Controlled Quartic Generalized Said-Ball Model
Authors: Zheng Jiaoyue , Ji Xiaomin , Ma Zhaozhao , Hu Gang
Published: May 2023

Said-Ball curves and surfaces are extensively applied in the realm of geometric modeling. Their appearance is only decided by the control points, which produces a great deal of inconvenience for the shape design of sophisticated products. To overcome this defect, we construct a novel kind of quartic generalized Said-Ball (QGS-Ball, for short) curves and surfaces, which contain multiple shape parameters, and the global and local shape can be easily modified via shape parameters. The specific research contents are as follows: Firstly, the QGS-Ball basis functions carrying multiple shape parameters are defined, and the correlative properties are proved. Secondly, the QGS-Ball curve is proposed according to the QGS-Ball basis functions, and the effect of shape parameters on the curve is discussed. Thirdly, in view of the constructed QGS-Ball curve, we further propose the combined quartic generalized Said-Ball (CQGS-Ball, for short) curves, and deduce the conditions of first-order and second-order geometric continuity (namely, G1 and G2 continuity). Finally, the QGS-Ball surface is defined by tensor product method, and the influence of shape parameters on the surface is analyzed. The main contribution of this article is to construct the QGS-Ball curve model, and deduce the G1 and G2 geometric joining conditions of QGS-Ball curves. Combined with some modeling examples, it further illustrates that the QGS-Ball curve as a new geometric model provides a powerful supplement for the geometric design of sophisticated form in computer-aided design (CAD) and computer-aided manufacturing (CAM) systems.
XTS: A Hybrid Framework to Detect DNS-Over-HTTPS Tunnels Based on XGBoost and Cooperative Game Theory
Authors: Irénée Mungwarakarama , Wang Yichuan , Hei Xinhong , Song Xin , Turiho Jean Claude , Nyesheja Enan Muhire
Published: May 2023

This paper proposes a hybrid approach called XTS that uses a combination of techniques to analyze highly imbalanced data with minimum features. XTS combines cost-sensitive XGBoost, a game theory-based model explainer called TreeSHAP, and a newly developed algorithm known as Sequential Forward Evaluation algorithm (SFE). The general aim of XTS is to reduce the number of features required to learn a particular dataset. It assumes that low-dimensional representation of data can improve computational efficiency and model interpretability whilst retaining a strong prediction performance. The efficiency of XTS was tested on a public dataset, and the results showed that by reducing the number of features from 33 to less than five, the proposed model achieved over 99.9% prediction efficiency. XTS was also found to outperform other benchmarked models and existing proof-of-concept solutions in the literature. The dataset contained data related to DNS-over-HTTPS (DoH) tunnels. The top predictors for DoH classification and characterization were identified using interactive SHAP plots, which included destination IP, packet length mode, and source IP. XTS offered a promising approach to improve the efficiency of the detection and analysis of DoH tunnels while maintaining accuracy, which can have important implications for behavioral network intrusion detection systems.
Enhanced Anti-Biofouling Properties of BWRO Membranes via the Deposition of Poly (Catechol/Polyamine) and Ag Nanoparticles
Authors: Xie Lixin , Liu Yaqian , Xu Shichang , Zhang Wen
Published: May 2023

The surface modification of reverse osmosis (RO) membranes to improve their anti-biofouling properties is gaining increased attention. Here, we modified the polyamide brackish water reverse osmosis (BWRO) membrane via the biomimetic co-deposition of catechol (CA)/tetraethylenepentamine (TEPA) and in situ growth of Ag nanoparticles. Ag ions were reduced into Ag nanoparticles (AgNPs) without extraneous reducing agents. The hydrophilic property of the membrane was improved, and the zeta potential was also increased after the deposition of poly (catechol/polyamine) and AgNPs. Compared with the original RO membrane, the optimized PCPA3-Ag10 membrane showed a slight reduction in water flux, and the salt rejection declined, but enhanced anti-adhesion and anti-bacterial activities were observed. The FDRt of the PCPA3-Ag10 membranes during the filtration of BSA, SA and DTAB solution were 5.63 ± 0.09%, 18.34 ± 0.33% and 34.12 ± 0.15%, respectively, much better than those of the original membrane. Moreover, the PCPA3-Ag10 membrane exhibited a 100% reduction in the number of viable bacteria (B. subtilis and E. coli) inoculated on the membrane. The stability of the AgNPs was also high enough, and these results verify the effectiveness of poly (catechol/polyamine) and the AgNP-based modification strategy for the control of fouling.
Review on Anti-Fatigue Performance of Gradient Microstructures in Metallic Components by Laser Shock Peening
Authors: Yang Fei , Liu Ping , Zhou Liucheng , He Weifeng , Pan Xinlei , An Zhibin
Published: May 2023

Laser-shock-peening technology is an international research hotspot in the surface-strengthening field, which utilizes the mechanical effects of laser-induced plasma shock waves to effectively improve the fatigue performance of metallic components by introducing the gradient microstructures and compressive residual stress into the surface layer of processed materials. The fatigue failure caused by high-frequency vibrations in aeroengines during service is the most important threat to flight safety, and this case is more prominent for military aeroengines because their service situation is harsher. The present paper focuses on components such as high-temperature components, fan/compressor blade, and thin-walled weldments, and it systematically introduces the researching findings about surface nanocrystallization and compressive residual stress formation mechanism in typical aeronautical metallic materials treated by laser shock peening. The contents mainly involve the characteristics, formation process, fatigue resistance mechanism, thermal stability of residual compressive stress, and nanocrystallization generated by laser shock peening.
Copper Oxide Nitrogen-Rich Porous Carbon Network Boosts High-Performance Supercapacitors
Authors: Li Dan , Liu Hanhao , Liu Zijie , Huang Que , Lu Beihu , Wang Yanzhong , Wang Chao , Guo Li
Published: May 2023

Transition metal oxides with various valence states have high specific capacitance and have attracted much attention. However, the poor cycle stability caused by material agglomeration seriously limits the play of its high activity. Herein, we create a stress dispersion structure (CuxO composite porous carbon net) by in situ lyophilization and one-step carbonization, effectively anchoring highly reactive copper oxides and highly conductive carbon networks combined with high nitrogen doping of 10.7%, to investigate their electrochemical performance in supercapacitors. Specifically, the specific capacitance of CuxO@NPC can be as high as 392 F/g (0.5 A/g) in the three-electrode system with 6 mol/L KOH as electrolyte. When applied to the two-electrode system, the cycle stability of the whole device can reach 97% after 10,000 cycles.
Non-Targeted Metabolic Profiling of Cerebellum in Spina Bifida Fetal Rats
Authors: Thielen Evan , Oria Marc , Watanabe-Chailland Miki , Lampe Kristin , Romick-Rosendale Lindsey , Peiro Jose L.
Published: May 2023

Spina bifida, known more commonly as myelomeningocele, is a neural tube defect that results in herniation of the cerebellum through the foramen magnum into the central canal as part of the Chiari II malformation. Effects stemming from the herniated cerebellum and its metabolic profile have not been extensively studied. The objective of this study is to examine the metabolic effects of this disease on the cerebellum in utero through the utilization of a retinoid acid-induced Spina bifida rat model. Analysis of this model at mid-late (day 15) and term (day 20) of gestation in comparison to both non-exposed and retinoic acid-exposed non-myelomeningocele controls, the observed metabolic changes suggest that mechanisms of oxidative stress and energy depletion are at play in this neuro tissue. These notable mechanisms are likely to result in further damage to neural tissue as the fetus grows and the compressed cerebellum develops and herniates more due to myelomeningocele.
Upconversion Luminescence Response of a Single YVO4:Yb, Er Particle
Authors: Zharkov Dmitry K. , Leontyev Andrey V. , Shmelev Artemi G. , Nurtdinova Larisa A. , Chuklanov Anton P. , Nurgazizov Niaz I. , Nikiforov Victor G.
Published: May 2023

We present the results of the luminescence response studies of a single YVO4:Yb, Er particle of 1-µm size. Yttrium vanadate nanoparticles are well-known for their low sensitivity to surface quenchers in water solutions which makes them of special interest for biological applications. First, YVO4:Yb, Er nanoparticles (in the size range from 0.05 µm up to 2 µm), using the hydrothermal method, were synthesized. Nanoparticles deposited and dried on a glass surface exhibited bright green upconversion luminescence. By means of an atomic-force microscope, a 60 × 60 µm2 square of a glass surface was cleaned from any noticeable contaminants (more than 10 nm in size) and a single particle of 1-µm size was selected and placed in the middle. Confocal microscopy revealed a significant difference between the collective luminescent response of an ensemble of synthesized nanoparticles (in the form of a dry powder) and that of a single particle. In particular, a pronounced polarization of the upconversion luminescence from a single particle was observed. Luminescence dependences on the laser power are quite different for the single particle and the large ensemble of nanoparticles as well. These facts attest to the notion that upconversion properties of single particles are highly individual. This implies that to use an upconversion particle as a single sensor of the local parameters of a medium, the additional studying and calibration of its individual photophysical properties are essential.
Mutualistic Relationships between Microorganisms and Eusocial Wasps (Hymenoptera, Vespidae)
Authors: Turillazzi Stefano , Meriggi Niccolò , Cavalieri Duccio
Published: May 2023

Eusocial wasps are represented in the Vespidae by the subfamilies Stenogastrinae, Vespinae and Polistinae. These wasps present colonies that are sometimes composed of thousands of individuals which live in nests built with paper materials. The high density of the adult and larval population, as well as the stable micro environment of the nests, make very favourable conditions for the flourishing of various types of microorganisms. These microorganisms, which may be pathogens, are beneficial and certainly contribute to model the sociality of these insects. The mutualistic relationships that we observe in some species, especially in Actinomycete bacteria and yeasts, could have important fallouts for the development of new medicines and for the use of these insects in agricultural environments.
Identification of Fungicide Combinations Targeting Plasmopara viticola and Botrytis cinerea Fungicide Resistance Using Machine Learning
Authors: Zhang Junrui , Fernando Sandun D.
Published: May 2023

Downy mildew (caused by Plasmopara viticola) and gray mold (caused by Botrytis cinerea) are fungal diseases that significantly impact grape production globally. Cytochrome b plays a significant role in the mitochondrial respiratory chain of the two fungi that cause these diseases and is a key target for quinone outside inhibitor (QoI)-based fungicide development. Since the mode of action (MOA) of QoI fungicides is restricted to a single active site, the risk of developing resistance to these fungicides is deemed high. Consequently, using a combination of fungicides is considered an effective way to reduce the development of QoI resistance. Currently, there is little information available to help in the selection of appropriate fungicides. This study used a combination of in silico simulations and quantitative structure–activity relationship (QSAR) machine learning algorithms to screen the most potent QoI-based fungicide combinations for wild-type (WT) and the G143A mutation of fungal cytochrome b. Based on in silico studies, mandestrobin emerged as the top binder for both WT Plasmopara viticola and WT Botrytis cinerea cytochrome b. Famoxadone appeared to be a versatile binder for G143A-mutated cytochrome b of both Plasmopara viticola and Botrytis cinerea. Thiram emerged as a reasonable, low-risk non-QoI fungicide that works on WT and G143A-mutated versions of both fungi. QSAR analysis revealed fenpropidin, fenoxanil, and ethaboxam non-QoIs to have a high affinity for G143A-mutated cytochrome b of Plasmopara viticola and Botrytis cinerea. Above-QoI and non-QoI fungicides can be considered for field studies in a fungicide management program against Plasmopara viticola- and Botrytis cinerea-based fungal infections.
Localization of C Cycle Enzymes in Arable and Forest Phaeozems within Levels of Soil Microstructure
Authors: Yudina Anna , Ovchinnikova Olga , Cheptsov Vladimir , Fomin Dmitry
Published: May 2023

Soil microbial and enzyme activities are closely related to the spatial variability of soil environmental conditions at the microscale (μm-mm). The origin and localization of the enzymes are somewhat neglected when the measured activity is used to evaluate specific soil functions. The activity of four hydrolytic enzymes (β-glucosidase, Cellobiohydrolase, Chitinase, Xylanase) and microbial diversity based on community-level physiological profiling were determined in samples of arable and native Phaeozems with increasing physical impact to soil solids. The level of impact on the soil solids had a significant effect on enzyme activity and depended on both the enzyme type and soil land use. The highest proportion of the activity of Xylanase and Cellobiohydrolase of arable Phaeozem was determined at the dispersion energy in the range of 450–650 J·mL−1 and was associated with the primary soil particles’ hierarchy level. The highest proportions of β-glucosidase and Chitinase activities were determined for forest Phaeozem after applying energies lower than 150 J·mL−1 and characterizing the level of soil microaggregates. The increased activity of Xylanase and Cellobiohydrolase in primary soil particles of arable soil compared to those in forest soil might be a reflection of the substrates being unavailable to decomposition, leading to enzyme accumulation on the solid surface. For the Phaeozems, the lower the level of soil microstructure organization, the greater the differences observed between soils of different land use type, i.e., microbial communities, associated with lower microstructure levels, were more specific to land use type.
Correction: Seimetz et al. Geoelectric Signature of Gold Mineralization in the Alta Floresta Gold Province, Mato Grosso State, Brazil. Minerals 2023, 13, 203
Authors: Seimetz Eduardo Xavier , Costa Alexandre Santos Jeronimo da , Borges Welitom Rodrigues , Ianniruberto Marco , Canata Rafael Espindola
Published: May 2023

In our original publication [...]
Synthesis of Transition-Metal-Doped Nanocatalysts with Antibacterial Capabilities Using a Complementary Green Method
Authors: Singh Anshul , Ahirwar Ranjana Choudhary , Borgaonkar Kavindra , Gupta Neeta , Ahsan Muhammad , Rathore Jyoti , Das P. , Ganguly S. , Rawat Reena
Published: May 2023

A facile single-step wet chemical synthesis of a transition-metal-doped molybdate derivative was achieved via an Ocimum tenuiflorum extract-mediated green approach. The Synthesized nanomaterials of doped molybdate were characterized by optical and other spectroscopic techniques, which confirmed the size of nanocrystalline (~27.3 nm). The thermal stability of the nanomaterials confirmed through thermogravimetric analysis showed similarity with nanomaterials of Mn-ZnMoO4. Moreover, the nanoparticles displayed a non-toxic nature and showed antibactericidal activity. The impact of doping was reflected in band gap measurements; undoped ZnMoO4 showed relatively lower band gap in comparison to Mn-doped ZnMoO4. In the presence of light, ZnMoO4 nanomaterials a exhibited photocatalytic response to solochrome dark blue dye with a concentration of 50 ppm. OH− and O2*− radicals also destroyed the blue color of the dye within 2 min and showed potential antibactericidal activity towards both Gram-positive and Gram-negative bacteria, representing a unique application of the green-synthesized nanocatalyst.
Combating Antimicrobial Resistance in the Post-Genomic Era: Rapid Antibiotic Discovery
Authors: Yang Yuehan , Kessler Mara Grace C. , Marchán-Rivadeneira Maria Raquel , Han Yong
Published: May 2023

Constantly evolving drug-resistant “superbugs” have caused an urgent demand for novel antimicrobial agents. Natural products and their analogs have been a prolific source of antimicrobial agents, even though a high rediscovery rate and less targeted research has made the field challenging in the pre-genomic era. With recent advancements in technology, natural product research is gaining new life. Genome mining has allowed for more targeted excavation of biosynthetic potential from natural sources that was previously overlooked. Researchers use bioinformatic algorithms to rapidly identify and predict antimicrobial candidates by studying the genome before even entering the lab. In addition, synthetic biology and advanced analytical instruments enable the accelerated identification of novel antibiotics with distinct structures. Here, we reviewed the literature for noteworthy examples of novel antimicrobial agents discovered through various methodologies, highlighting the candidates with potent effectiveness against antimicrobial-resistant pathogens.
Chemical Profile, Antibacterial, Antibiofilm, and Antiviral Activities of Pulicaria crispa Most Potent Fraction: An In Vitro and In Silico Study
Authors: Abo-Elghiet Fatma , Rushdi Areej , Ibrahim Mona H. , Mahmoud Sara H. , Rabeh Mohamed A. , Alshehri Saad Ali , El Menofy Nagwan Galal
Published: May 2023

Infectious diseases caused by viruses and bacteria are a major public health concern worldwide, with the emergence of antibiotic resistance, biofilm-forming bacteria, viral epidemics, and the lack of effective antibacterial and antiviral agents exacerbating the problem. In an effort to search for new antimicrobial agents, this study aimed to screen antibacterial and antiviral activity of the total methanol extract and its various fractions of Pulicaria crispa (P. crispa) aerial parts. The P. crispa hexane fraction (HF) was found to have the strongest antibacterial effect against both Gram-positive and Gram-negative bacteria, including biofilm producers. The HF fraction reduced the expression levels of penicillin binding protein (PBP2A) and DNA gyrase B enzymes in Staphylococcus aureus and Pseudomonas aeruginosa, respectively. Additionally, the HF fraction displayed the most potent antiviral activity, especially against influenza A virus, affecting different stages of the virus lifecycle. Gas chromatography/mass spectrometry (GC/MS) analysis of the HF fraction identified 27 compounds, mainly belonging to the sterol class, with β-sitosterol, phytol, stigmasterol, and lupeol as the most abundant compounds. The in silico study revealed that these compounds were active against influenza A nucleoprotein and polymerase, PBP2A, and DNA gyrase B. Overall, this study provides valuable insights into the chemical composition and mechanism of action of the P. crispa HF fraction, which may lead to the development of more effective treatments for bacterial and viral infections.
Encapsulation of Polyphenolic Compounds Based on Hemicelluloses to Enhance Treatment of Inflammatory Bowel Diseases and Colorectal Cancer
Authors: Caban Miłosz , Lewandowska Urszula
Published: May 2023

Inflammatory bowel diseases (IBD) and colorectal cancer (CRC) are difficult to cure, and available treatment is associated with troubling side effects. In addition, current therapies have limited efficacy and are characterized by high costs, and a large segment of the IBD and CRC patients are refractive to the treatment. Moreover, presently used anti-IBD therapies in the clinics are primarily aimed on the symptomatic control. That is why new agents with therapeutic potential against IBD and CRC are required. Currently, polyphenols have received great attention in the pharmaceutical industry and in medicine due to their health-promoting properties. They may exert anti-inflammatory, anti-oxidative, and anti-cancer activity, via inhibiting production of pro-inflammatory cytokines and enzymes or factors associated with carcinogenesis (e.g., matrix metalloproteinases, vascular endothelial growth factor), suggesting they may have therapeutic potential against IBD and CRC. However, their use is limited under both processing conditions or gastrointestinal interactions, reducing their stability and hence their bioaccessibility and bioavailability. Therefore, there is a need for more effective carriers that could be used for encapsulation of polyphenolic compounds. In recent years, natural polysaccharides have been proposed for creating carriers used in the synthesis of polyphenol encapsulates. Among these, hemicelluloses are particularly noteworthy, being characterized by good biocompatibility, biodegradation, low immunogenicity, and pro-health activity. They may also demonstrate synergy with the polyphenol payload. This review discusses the utility and potential of hemicellulose-based encapsulations of polyphenols as support for treatment of IBD and CRC.
Columnar Liquid Crystals of Copper(I) Complexes with Ionic Conductivity and Solid State Emission
Authors: Cîrcu Viorel , Ganea Constantin P. , Secu Mihail , Manaila-Maximean Doina , Marinescu George Cătălin , Popescu Roua Gabriela , Pasuk Iuliana
Published: May 2023

Two neutral copper(I) halide complexes ([Cu(BTU)2X], X = Cl, Br) were prepared by the reduction of the corresponding copper(II) halides (chloride or bromide) with a benzoylthiourea (BTU, N-(3,4-diheptyloxybenzoyl)-N′-(4-heptadecafluorooctylphenyl)thiourea) ligand in ethanol. The two copper(I) complexes show a very interesting combination of 2D supramolecular structures, liquid crystalline, emission, and 1D ionic conduction properties. Their chemical structure was ascribed based on ESI–MS, elemental analysis, IR, and NMR spectroscopies (1H and 13C), while the mesomorphic behavior was analyzed through a combination of differential scanning calorimetry (DSC), polarizing optical microscopy (POM), and powder X-ray diffraction (XRD). These new copper(I) complexes have mesomorphic properties and exhibit a hexagonal columnar mesophase over a large temperature range, more than 100 K, as evidenced by DSC studies and POM observations. The thermogravimetric analysis (TG) indicated a very good thermal stability of these samples up to the isotropization temperatures and over the whole temperature range of the liquid crystalline phase existence. Both complexes displayed a solid-state emission with quantum yields up to 8% at ambient temperature. The electrical properties of the new metallomesogens were investigated by variable temperature dielectric spectroscopy over the entire temperature range of the liquid crystalline phase. It was found that the liquid crystal phases favoured anhydrous proton conduction provided by the hydrogen-bonding networks formed by the NH…X moieties (X = halide or oxygen) of the benzoylthiourea ligand in the copper(I) complexes. A proton conductivity of 2.97 × 10−7 S·cm−1 was achieved at 430 K for the chloro-complex and 1.37 × 10−6 S·cm−1 at 440K for the related bromo-complex.
In Situ FTIR Spectroscopy for Scanning Accessible Active Sites in Defect-Engineered UiO-66
Authors: Butova Vera V. , Zdravkova Videlina R. , Burachevskaia Olga A. , Tereshchenko Andrei A. , Shestakova Pavletta S. , Hadjiivanov Konstantin I.
Published: May 2023

Three UiO-66 samples were prepared by solvothermal synthesis using the defect engineering approach with benzoic acid as a modulator. They were characterized by different techniques and their acidic properties were assessed by FTIR spectroscopy of adsorbed CO and CD3CN. All samples evacuated at room temperature contained bridging μ3-OH groups that interacted with both probe molecules. Evacuation at 250 °C leads to the dehydroxylation and disappearance of the μ3-OH groups. Modulator-free synthesis resulted in a material with open Zr sites. They were detected by low-temperature CO adsorption on a sample evacuated at 200 °C and by CD3CN even on a sample evacuated at RT. However, these sites were lacking in the two samples obtained with a modulator. IR and Raman spectra revealed that in these cases, the Zr4+ defect sites were saturated by benzoates, which prevented their interaction with probe molecules. Finally, the dehydroxylation of all samples produced another kind of bare Zr sites that did not interact with CO but formed complexes with acetonitrile, probably due to structural rearrangement. The results showed that FTIR spectroscopy is a powerful tool for investigating the presence and availability of acid sites in UiO-66, which is crucial for its application in adsorption and catalysis.
Hard–Soft Core–Shell Architecture Formation from Cubic Cobalt Ferrite Nanoparticles
Authors: Sanna Angotzi Marco , Mameli Valentina , Zákutná Dominika , Secci Fausto , Xin Huolin L. , Cannas Carla
Published: May 2023

Cubic bi-magnetic hard–soft core–shell nanoarchitectures were prepared starting from cobalt ferrite nanoparticles, prevalently with cubic shape, as seeds to grow a manganese ferrite shell. The combined use of direct (nanoscale chemical mapping via STEM-EDX) and indirect (DC magnetometry) tools was adopted to verify the formation of the heterostructures at the nanoscale and bulk level, respectively. The results showed the obtainment of core–shell NPs (CoFe2O4@MnFe2O4) with a thin shell (heterogenous nucleation). In addition, manganese ferrite was found to homogeneously nucleate to form a secondary nanoparticle population (homogenous nucleation). This study shed light on the competitive formation mechanism of homogenous and heterogenous nucleation, suggesting the existence of a critical size, beyond which, phase separation occurs and seeds are no longer available in the reaction medium for heterogenous nucleation. These findings may allow one to tailor the synthesis process in order to achieve better control of the materials’ features affecting the magnetic behaviour, and consequently, the performances as heat mediators or components for data storage devices.
Alanine Substitution to Determine the Effect of LR5 and YR6 Rice Peptide Structure on Antioxidant and Anti-Inflammatory Activity
Authors: Cheng Yun-Hui , Liu Bu-Qing , Cui Bo , Wen Li , Xu Zhou , Chen Mao-Long , Wu Hao
Published: May 2023

The relationship between the structure of peptides LR5 (LHKFR) and YR6 (YGLYPR) and their antioxidant and anti-inflammatory activity remains unclear. Herein, leucine, tyrosine, proline, and phenylalanine at different positions in the peptides were replaced by Alanine (Ala), and two new pentapeptides (AR5 and LAR5) and four hexapeptides (AGR6, YAR6, YLR6, and YGR6) were obtained. The effect of Ala replacement on the hydrophobicity, cytotoxicity, NO inhibition rate, and active oxygen radical scavenging ability of these peptides and their antioxidant and anti-inflammatory abilities were investigated. The results indicated that the hydrophobicity of the peptides was associated with their amino acid composition and their specific sequence. However, hydrophobicity had no significant effect on cytotoxicity. Ala replacement was shown to enhance hydrophobicity and consequently increased the antioxidant and anti-inflammatory activity of the peptides. The molecular docking studies indicated that the amino acid interactions of the peptide with the Keap1 protein influenced the hydrophobicity and thus affected the antioxidant activity of the peptide.
Association of Maternal Gestational Vitamin D Supplementation with Respiratory Health of Young Children
Authors: Loddo Fanny , Nauleau Steve , Lapalus David , Tardieu Sophie , Bernard Olivier , Boubred Farid
Published: May 2023

This study aimed to evaluate the association between maternal gestational Vitamin D3 supplementation and early respiratory health in offspring. This was a population-based record-linkage study which used data from the French National Health Database System. Maternal Vitamin D3 supplementation consisted of a single high oral dose of cholecalciferol, (100,000 IU) from the seventh month of pregnancy, according to national guidelines. In total, 125,756 term-born singleton children were included, of which 37% had respiratory illness defined as hospital admission due to respiratory causes or inhalation treatment up to 24 months of age. Infants prenatally exposed to maternal Vitamin D3 supplementation (n = 54,596) were more likely to have a longer gestational age (GA) at birth (GA 36–38 weeks, 22% vs. 20%, p < 0.001 in exposed vs. non-exposed infants, respectively). After adjusting for the main risk factors (maternal age, socioeconomic level, mode of delivery, obstetrical and neonatal pathology, birth weight appropriateness, sex, and birth season), the risk of RD was found to be 3% lower than their counterparts (aOR [IC 95%], 0.97 [0.95–0.99], p = 0.01). In conclusion, this study provides evidence for the association between maternal gestational Vitamin D3 supplementation and improved early respiratory outcomes in young children.
Association of NAFLD with FGF21 Polygenic Hazard Score, and Its Interaction with Protein Intake Level in Korean Adults
Authors: Lee Hae Jin , Shon Jinyoung , Park Yoon Jung
Published: May 2023

Fibroblast growth factor 21 (FGF21) is a hormone that participates in the regulation of energy homeostasis and is induced by dietary protein restriction. Preclinical studies have suggested that FGF21 induction exerts a protective effect against non-alcoholic fatty liver disease (NAFLD), while human studies have revealed elevated levels of and potential resistance to FGF21 in patients with NAFLD. However, whether the FGF21 pathway also contributes to NAFLD risk at the genetic level remains uncertain. A few attempts to investigate the impact of individual genetic variants at the loci encoding FGF21 and its receptors on NAFLD risk have failed to establish a clear association due to a limited effect size. Therefore, this study aimed to (1) develop a polygenic hazard score (PHS) for FGF21-related loci that are associated with NAFLD risk and (2) investigate the effect of its interaction with protein intake level on NAFLD risk. Data on 3501 participants of the Korean Genome Epidemiology Study (Ansan–Ansung) were analyzed. Eight single-nucleotide polymorphisms of fibroblast growth factor receptors and beta-klotho were selected for PHS determination using forward stepwise analysis. The association between the PHS and NAFLD was validated (p-trend: 0.0171 for men and <0.0001 for women). Moreover, the association was significantly modulated by the protein intake level in all participants as well as women (p-interaction = 0.0189 and 0.0131, respectively) but not in men. In particular, the women with the lowest PHS values and a protein intake lower than the recommended nutrient intake (RNI) exhibited a greater NAFLD risk (HR = 2.021, p-trend = 0.0016) than those with an intake equal to or greater than the RNI; however, those with higher PHS values had a high risk, regardless of protein intake level. These findings demonstrate the contribution of FGF21-related genetic variants and restricted protein intake to NAFLD incidence.
Leptin Concentrations Determine the Association between High-Sensitivity C-Reactive Protein Levels and Body Mass Index in Prepubertal Children
Authors: Vales-Villamarín Claudia , de Dios Olaya , Pérez-Nadador Iris , Gavela-Pérez Teresa , Soriano-Guillén Leandro , Garcés Carmen
Published: May 2023

Obesity is associated with the presence of low-grade inflammation even during childhood. The dysregulation in the secretion of adipokines, such as leptin, which occurs in obesity states, could be associated with an increase in inflammatory factors already at an early age. In this cross-sectional study, we aimed to investigate the role of leptin levels in the association between body mass index (BMI) and high-sensitivity C-reactive protein (hs-CRP) in healthy schoolchildren. Leptin and hs-CRP levels were analyzed in two pediatric cohorts comprising 684 prepubertal children and 763 adolescents. hs-CRP concentrations correlated significantly with BMI and leptin levels in prepubertal males and females as well as in adolescents. However, after adjusting for leptin concentration, no significant correlation was observed between hs-CRP and BMI in prepubertal children, while the correlations remained significant in adolescents. The same differences were observed when analyzed BMI according to hs-CRP tertile after adjusting for leptin; mean BMI was not significantly different between hs-CRP tertile in prepubertal children but was significantly different in adolescents. In conclusion, the fact that leptin concentrations determine the association of BMI with hs-CRP levels in prepubertal children, but not in adolescents, suggests a role for leptin in low-grade inflammation at early ages, while other factors seem to contribute to hs-CRP levels later in life.
Thermodynamic Modeling of the Amorphous Solid Dispersion-Water Interfacial Layer and Its Impact on the Release Mechanism
Authors: Dohrn Stefanie , Kyeremateng Samuel O. , Bochmann Esther , Sobich Ekaterina , Wahl Andrea , Liepold Bernd , Sadowski Gabriele , Degenhardt Matthias
Published: May 2023

During the dissolution of amorphous solid dispersion (ASD) formulations, the gel layer that forms at the ASD/water interface strongly dictates the release of the active pharmaceutical ingredient (API) and, hence, the dissolution performance. Several studies have demonstrated that the switch of the gel layer from eroding to non-eroding behavior is API-specific and drug-load (DL)-dependent. This study systematically classifies the ASD release mechanisms and relates them to the phenomenon of the loss of release (LoR). The latter is thermodynamically explained and predicted via a modeled ternary phase diagram of API, polymer, and water, and is then used to describe the ASD/water interfacial layers (below and above the glass transition). To this end, the ternary phase behavior of the APIs, naproxen, and venetoclax with the polymer poly(vinylpyrrolidone-co-vinyl acetate) (PVPVA64) and water was modeled using the perturbed-chain statistical associating fluid theory (PC-SAFT). The glass transition was modeled using the Gordon–Taylor equation. The DL-dependent LoR was found to be caused by API crystallization or liquid-liquid phase separation (LLPS) at the ASD/water interface. If crystallization occurs, it was found that API and polymer release was impeded above a threshold DL at which the APIs crystallized directly at the ASD interface. If LLPS occurs, an API-rich phase and a polymer-rich phase are formed. Above a threshold DL, the less mobile and hydrophobic API-rich phase accumulates at the interface which prevents API release. LLPS is further influenced by the composition and glass transition temperature of the evolving phases and was investigated at 37 °C and 50 °C regarding impact of temperature of. The modeling results and LoR predictions were experimentally validated by means of dissolution experiments, microscopy, Raman spectroscopy, and size exclusion chromatography. The experimental results were found to be in very good agreement with the predicted release mechanisms deduced from the phase diagrams. Thus, this thermodynamic modeling approach represents a powerful mechanistic tool that can be applied to classify and quantitatively predict the DL-dependent LoR release mechanism of PVPVA64-based ASDs in water.
Photoprotection and Antiaging Activity of Extracts from Honeybush (Cyclopia sp.)—In Vitro Wound Healing and Inhibition of the Skin Extracellular Matrix Enzymes: Tyrosinase, Collagenase, Elastase and Hyaluronidase
Authors: Hering Anna , Stefanowicz-Hajduk Justyna , Gucwa Magdalena , Wielgomas Bartosz , Ochocka Jadwiga Renata
Published: May 2023

Cyclopia sp. (honeybush) is an African shrub known as a rich source of polyphenols. The biological effects of fermented honeybush extracts were investigated. The influence of honeybush extracts on extracellular matrix (ECM) enzymes responsible for the skin malfunction and aging process—collagenase, elastase, tyrosinase and hyaluronidase—was analysed. The research also included assessment of the in vitro photoprotection efficiency of honeybush extracts and their contribution to the wound healing process. Antioxidant properties of the prepared extracts were evaluated, and quantification of the main compounds in the extracts was achieved. The research showed that the analysed extracts had a significant ability to inhibit collagenase, tyrosinase and hyaluronidase and a weak influence on elastase activity. Tyrosinase was inhibited effectively by honeybush acetone (IC50 26.18 ± 1.45 µg/mL), ethanol (IC50 45.99 ± 0.76 µg/mL) and water (IC50 67.42 ± 1.75 µg/mL) extracts. Significant hyaluronidase inhibition was observed for ethanol, acetone and water extracts (IC50 were 10.99 ± 1.56, 13.21 ± 0.39 and 14.62 ± 0.21µg/mL, respectively). Collagenase activity was inhibited effectively by honeybush acetone extract (IC50 42.5 ± 1.05 μg/mL). The wound healing properties of the honeybush extracts, estimated in vitro in human keratinocytes (HaCaTs), were indicated for water and ethanol extracts. In vitro sun protection factor (SPF in vitro) showed medium photoprotection potential for all the honeybush extracts. The quantity of polyphenolic compounds was estimated with the use of high-performance liquid chromatography equipped with diode-array detection (HPLC-DAD), indicating the highest mangiferin contents in ethanol, acetone and n-butanol extracts, while in the water extract hesperidin was the dominant compound. The antioxidant properties of the honeybush extracts were estimated with FRAP (2,4,6-Tris(2-pyridyl)-s-triazine) and DPPH (2,2-diphenyl-1-picrylhydrazyl) tests, indicating their strong antioxidant activity, similar to ascorbic acid for the acetone extract in both tests. The wound healing abilities, estimation of SPF in vitro and the direct influence on selected enzymes (elastase, tyrosinase, collagenase and hyaluronidase) of the tested honeybush extracts were analysed for the first time, indicating a high potential of these well-known herbal tea for antiaging, anti-inflammation, regeneration and protection of the skin.
Numerical Simulation of a Light Field Structure in an Integrating Sphere via the Monte Carlo Method
Authors: Yushmanova Anna , Sheberstov Sergey , Glukhovets Dmitry , Pogosyan Sergey
Published: May 2023

The integrated cavity absorption meter is designed to measure the seawater absorption coefficient spectra which are necessary for studying ocean productivity and heat balance. The performed numerical simulations of a light field structure made it possible to improve the measurement technique. Its results showed that the use of the Lambertian model allows to reduce the calculation time by two orders of magnitude with an acceptable loss of accuracy for these calculations. It is shown that in the case of an integrating sphere made of fluorilon, the use of different volume scattering functions does not affect the calculation result, which is not true in the case of using a sphere with a mirror coating. The effect of an air layer between quartz and fluorilon is considered, and the applicability of the diffusion approximation is verified. Examples of field measurements of the seawater absorption coefficient and its components performed in different water areas of the World Ocean in 2020–2022 are presented.
Comparative Metabolomic Analysis Reveals the Role of OsHPL1 in the Cold-Induced Metabolic Changes in Rice
Authors: Wu Ziwei , Guo Zhiyu , Wang Kemiao , Wang Rui , Fang Chuanying
Published: May 2023

Cytochrome P450 (CYP74) family members participate in the generation of oxylipins and play essential roles in plant adaptation. However, the metabolic reprogramming mediated by CYP74s under cold stress remains largely unexplored. Herein, we report how cold-triggered OsHPL1, a member of the CYP74 family, modulates rice metabolism. Cold stress significantly induced the expression of OsHPL1 and the accumulation of OPDA (12-oxo-phytodienoic acid) and jasmonates in the wild-type (WT) plants. The absence of OsHPL1 attenuates OPDA accumulation to a low temperature. Then, we performed a widely targeted metabolomics study covering 597 structurally annotated compounds. In the WT and hpl1 plants, cold stress remodeled the metabolism of lipids and amino acids. Although the WT and hpl1 mutants shared over one hundred cold-affected differentially accumulated metabolites (DAMs), some displayed distinct cold-responding patterns. Furthermore, we identified 114 and 56 cold-responding DAMs, specifically in the WT and hpl1 mutants. In conclusion, our work characterized cold-triggered metabolic rewiring and the metabolic role of OsHPL1 in rice.
Influence of Variable Chloride/Sulfur Doses as Part of Potassium Fertilization on Nitrogen Use Efficiency by Coffee
Authors: Ramirez-Builes Victor Hugo , Küsters Jürgen , Thiele Ellen , Leal-Varon Luis Alfredo , Arteta-Vizcaino Jorge
Published: May 2023

Chloride (Cl−) is applied in coffee at rates as a “macronutrient” in the form of muriate of potash (MOP). Potassium (K+) is one of the most demanded nutrients by the coffee plant, and MOP is one of the most used fertilizers in coffee production. No scientific evidence shows how Cl− applied with MOP influences coffee growth, nutrient uptake, and nitrogen use efficiency (NUE). In order to address these questions, a greenhouse trial over two years and a field trial over four years were conducted. The trials were designed to test the influence of variable Cl−/S ratios on biomass accumulation, nutrient uptake, and NUE. A significant effect of the Cl− rates on growth was observed under greenhouse conditions but a non-significant effect on yield under field conditions. Cl− and S significantly influenced the NUE in coffee. The results allow us to conclude that Cl− rates need to be balanced with S rates, and that Cl− applied at macronutrient rates can improve the NUE in coffee between 7 and 21% in greenhouse conditions and between 9% and 14% in field conditions, as long as the rates do not exceed 180 mg L−1 Cl− and 80 mg·L−1 S in the greenhouse and 150 kg·ha−1·year−1 Cl− and 50 kg ha−1·year−1 S in the field. With the aim to improve the NUE in coffee, the Cl− content in leaves in coffee should be lower than 0.33% of dry matter, and in soil lower than 30 mg·L−1. In practical terms, coffee farmers need to balance K-based fertilizers to avoid the excessive Cl− applications that reduce the nutrient use efficiency, especially the NUE.