bluuebunny/crossref_metadata_2025 huggingface dataset:
Experimental Study on Variation of Surface Roughness and Q Factors of Fused Silica Cylindrical Resonators with Different Grinding Speeds
Authors: Zeng Libin , Tao Yunfeng , Pan Yao , Liu Jianping , Yang Kaiyong , Luo Hui
Published: August 2021

For the axisymmetric shell resonator gyroscopes, the quality factor (Q factor) of the resonator is one of the core parameters limiting their performances. Surface loss is one of the dominating losses, which is related to the subsurface damage (SSD) that is influenced by the grinding parameters. This paper experimentally studies the surface roughness and Q factor variation of six resonators ground by three different grinding speeds. The results suggest that the removal of the SSD cannot improve the Q factor continuously, and the variation of surface roughness is not the dominant reason to affect the Q factor. The measurement results indicate that an appropriate increase in the grinding speed can significantly improve the surface quality and Q factor. This study also demonstrates that a 20 million Q factor for fused silica cylindrical resonators is achievable using appropriate manufacturing processes combined with post-processing etching, which offers possibilities for developing high-precision and low-cost cylindrical resonator gyroscopes.
Additive Manufacturing of Textured FePrCuB Permanent Magnets
Authors: Goll Dagmar , Trauter Felix , Loeffler Ralf , Gross Thomas , Schneider Gerhard
Published: August 2021

Permanent magnets based on FePrCuB were realized on a laboratory scale through additive manufacturing (laser powder bed fusion, L-PBF) and book mold casting (reference). A well-adjusted two-stage heat treatment of the as-cast/as-printed FePrCuB alloys produces hard magnetic properties without the need for subsequent powder metallurgical processing. This resulted in a coercivity of 0.67 T, remanence of 0.67 T and maximum energy density of 69.8 kJ/m3 for the printed parts. While the annealed book-mold-cast FePrCuB alloys are easy-plane permanent magnets (BMC magnet), the printed magnets are characterized by a distinct, predominantly directional microstructure that originated from the AM process and was further refined during heat treatment. Due to the higher degree of texturing, the L-PBF magnet has a 26% higher remanence compared to the identically annealed BMC magnet of the same composition.
Counterexample Generation for Probabilistic Model Checking Micro-Scale Cyber-Physical Systems
Authors: Liu Yang , Ma Yan , Yang Yongsheng , Zheng Tingting
Published: August 2021

Micro-scale Cyber-Physical Systems (MCPSs) can be automatically and formally estimated by probabilistic model checking, on the level of system model MDPs (Markov Decision Processes) against desired requirements in PCTL (Probabilistic Computation Tree Logic). The counterexamples in probabilistic model checking are witnesses of requirements violation, which can provide the meaningful information for debugging, control, and synthesis of MCPSs. Solving the smallest counterexample for probabilistic model checking MDP has been proven to be an NPC (Non-deterministic Polynomial complete) problem. Although some heuristic methods are designed for this, it is usually difficult to fix the heuristic functions. In this paper, the Genetic algorithm optimized with heuristic, i.e., the heuristic Genetic algorithm, is firstly proposed to generate a counterexample for the probabilistic model checking MDP model of MCPSs. The diagnostic subgraph serves as a compact counterexample, and diagnostic paths of MDP constitute an AND/OR tree for constructing a diagnostic subgraph. Indirect path coding of the Genetic algorithm is used to extend the search range of the state space, and a heuristic crossover operator is used to generate more effective diagnostic paths. A prototype tool based on the probabilistic model checker PAT is developed, and some cases (dynamic power management and some communication protocols) are used to illustrate its feasibility and efficiency.
Effects of Atrazine on Chernozem Microbial Communities Evaluated by Traditional Detection and Modern Sequencing Technology
Authors: Yang Fengshan , Gao Mengying , Lu Honggang , Wei Yuning , Chi Huiting , Yang Tai , Yuan Mingrui , Fu Haiyan , Zeng Weimin , Liu Chunguang
Published: August 2021

Atrazine is a long residual herbicide commonly used in maize fields. Although atrazine can effectively control weeds and improve crop yield, long-term application leads to continuous pollution in the agricultural ecological environment, especially in the soil ecosystem, and its impact on soil microorganisms is still not clear. Four methods were used in the experiment to clarify the effect of atrazine on the bacterial populations of cultivated soil layers of chernozem in a cold region in different periods: high-performance liquid chromatography (HPLC), colorimetry, microplate, and high-throughput sequencing. The level of residual atrazine in cold chernozem decreased from 4.645 to 0.077 mg/kg soil over time, and the residue gradually leached into deep soil and then decreased after accumulating to a maximum value. Atrazine significantly affected the activities of urease and polyphenol oxidase activity in the soil layers at different periods but had no significant effect on sucrase and phosphatase activity. Atrazine significantly reduced the diversity of microbial carbon source utilization and total activity in soil layers of 0–10 and 20–30 cm but only reduced the diversity of microbial carbon source utilization in the 10–20 cm layer. Atrazine had no significant effect on bacterial populations (10–12 phyla, 29–34 genera), but had a slight effect on the relative abundance of various groups. Atrazine significantly reduced the diversity of bacterial populations in cultivated soil layers of chernozem in a cold region, and the diversity of bacterial populations decreased with decreased residue. This lays a foundation for guiding the safe use of herbicides on farmland in Northeast China.
Prebiotic, Probiotic, and Synbiotic Consumption Alter Behavioral Variables and Intestinal Permeability and Microbiota in BTBR Mice
Authors: Nettleton Jodi E. , Klancic Teja , Schick Alana , Choo Ashley C. , Cheng Ning , Shearer Jane , Borgland Stephanie L. , Rho Jong M. , Reimer Raylene A.
Published: August 2021

Given that prebiotics have been shown to improve gut microbiota composition, gastrointestinal symptoms and select behaviors in autism spectrum disorder (ASD), we hypothesized that prebiotic supplementation would improve sociability, communication, and repetitive behaviors in a murine model of ASD. We also examined the effect of a synbiotic (probiotic + prebiotic). Juvenile male BTBR mice were randomized to: (1) control; (2) probiotic (1 × 1010 CFU/d Lactobacillus reuteri RC-14®; now known as Limosilactobacillus reuteri); (3) prebiotic (10% oligofructose-enriched inulin); (4) prebiotic + probiotic (n = 12/group) administered through food for 3 weeks. Sociability, communication, repetitive behavior, intestinal permeability and gut microbiota were assessed. Probiotic and symbiotic treatments improved sociability (92 s and 70 s longer in stranger than empty chamber) and repetitive behaviors (50% lower frequency), whereas prebiotic intake worsened sociability (82 s less in stranger chamber) and increased the total time spent self-grooming (96 s vs. 80 s CTR), but improved communication variables (4.6 ms longer call duration and 4 s higher total syllable activity). Mice consuming probiotics or synbiotics had lower intestinal permeability (30% and 15% lower than CTR). Prebiotic, probiotic, and symbiotic treatments shifted gut microbiota to taxa associated with improved gut health. L.reuteri may help alleviate ASD behavioral symptom severity and improve gut health. The potential use of prebiotics in an ASD population warrants further research.
Planktonic and Biofilm-Associated Pseudomonas aeruginosa and Staphylococcus epidermidis Elicit Differential Human Peripheral Blood Cell Responses
Authors: Kaya Esingül , Batoni Giovanna , Di Luca Mariagrazia , Apolloni Eleonora , Mazzoni Alessandro , Maisetta Giuseppantonio , Esin Semih
Published: August 2021

Despite the considerable progress made in recent years, our understanding of the human immune response to microbial biofilms is still poor. The aim of the present study was to compare the in vitro response of human peripheral blood mononuclear cells (PBMC) to biofilms and planktonic cells of Pseudomonas aeruginosa and Staphylococcus epidermidis, two bacterial species particularly relevant in patients with cystic fibrosis or undergoing endovascular catheterization, respectively. PBMC isolated from healthy donors were co-cultured with 24 h-old biofilms or with exponentially growing cells of both species. Following 24 h of co-culture, the expression of early activation markers and the levels of cytokines in the culture supernatants were assessed by flow cytometry, while biofilm biomass and architecture were evaluated by crystal violet staining, CFU count, and confocal microscopy. Around 20% of PBMC was activated in response to both biofilms and planktonic cells of P. aeruginosa. In contrast, planktonic cells of S. epidermidis induced a statistically higher degree of activation than their biofilm counterpart (25% versus 15%; p < 0.01). P. aeruginosa biofilms stimulated pro-inflammatory (TNF-α, IL-1β, IFN-γ, and IL-6) and anti-inflammatory (IL-10) cytokine production at statistically significant levels higher than its planktonic counterpart, while an opposite trend was observed with S. epidermidis. Differences in the architecture of the biofilms and in the number of PBMC infiltrating the biofilms between the two bacterial species may at least partially explain these findings. Collectively, the results obtained highlighted marked differences in the host–cell response depending on the species and the mode of growth (biofilms versus planktonic cultures), allowing speculations on the different strategies adopted by P. aeruginosa and S. epidermidis to persist in the host during the course of chronic infections.
Application of Lignite Combustion Waste Slag Generated in Heating Plants as a Partial Replacement for Cement. Part II: Physical–Mechanical and Physical–Chemical Characterization of Mortar and Concrete
Authors: Kragović Milan , Ristić Nenad , Gulicovski Jelena , Nedeljković Andrijana , Pašalić Snežana , Ristović Ivica , Stojmenović Marija
Published: August 2021

The presented study is a continuation of the research with the aim of finding a useful value of hazardous waste slag generated by the combustion of lignite in heating plants and its application in the construction industry. The different amounts of cement (10%, 15%, 20% and 25%) were replaced with waste slag and silica fumes in mortars and concrete production. Detailed physical–mechanical characterization was performed on the mortar and concrete samples according to standard procedures. Test results indicated that the replacement of cement with slag and silica fumes reduces the physical and mechanical properties of mortar and concrete, but cement composites retained the required structural properties. If 15–20% is considered an acceptable level of compressive strength decrease, then it can be concluded that waste slag can be implemented in practice and be used as a construction material, with cement replacement in the maximal amount of 20% (17.8% of slag and 2.2% of silica fumes). On hardened mortar samples with maximal possible cement replacement (20%), physical–chemical characterizations were performed and included X-ray and infrared spectrophotometry, scanning electron microscopy, and thermal analysis. Results showed the absence of new phases and the presence of only those which were characteristic for starting samples, predominantly portlandite, quartz, calcite and calcium silicate-oxide.
Screening Coarse Airborne Dust for Lead-Rich Phase Occurrence during Characterisation of Particle Mineralogy, Chemistry and Provenance: Application to Deposits in the Vicinity of an Integrated Steelworks
Authors: Small James , van Hoek Corrie , van der Does Frank , Seinen Anne-Bart , Melzer Stefan , Tromp Peter , van der Laan Sieger
Published: August 2021

A method has been developed to screen large numbers (~103–104 per sample) of coarse airborne dust particles for the occurrence of Pb-rich phases, together with quantification of the particles’ mineralogy, chemistry, and inferred provenance. Using SEM-EDS spectral imaging (SI) at 15 kV, and processing with the custom software PARC, screening of individual SI pixels is performed for Pb at the concentration level of ~10% at a length-scale of ~1 µm. The issue of overlapping Pb-Mα and S-Kα signal is resolved by exploiting peak shape criteria. The general efficacy of the method is demonstrated on a set of NIST particulate dust standard reference materials (SRMs 1649b, 2580, 2584 and 2587) with variable total Pb concentrations, and applied to a set of 31 dust samples taken in the municipalities surrounding the integrated steelworks of Tata Steel in IJmuiden, the Netherlands. The total abundances of Pb-rich pixels in the samples range from none to 0.094 area % of the (total) particle surfaces. Overall, out of ca. 92k screened particles, Pb was found in six discrete Pb-phase dominated particles and, more commonly, as superficial sub-particles (sub-micron to 10 µm) adhering to coarser particles of diverse and Pb-unrelated provenance. No relationship is apparent between the samples’ Pb-rich pixel abundance and their overall composition in terms of particle provenance.
Morphometric Parameters of Krumbein Grain Shape Charts—A Critical Approach in Light of the Automatic Grain Shape Image Analysis
Authors: Szmańda Jacek Bogusław , Witkowski Karol
Published: August 2021

Grain-shape analyses are essential in geological research because they provide the basis for genetic interpretations, including sedimentation conditions. The methods of visual evaluation used so far have been subjective, time-consuming and labour intensive. Automatic particle image analysis, including the methods used by the Morphology G3SE device, open up the possibility of mass and objective roundness analysis of mineral and organic particles. The article presents the results of measurements for the grain scale proposed by Krumbein in 1941, as this scale has been used in numerous sedimentological studies. The standard shapes were analysed using four parameters: High Sensitivity (HS) Circularity, Convexity, Solidity and Aspect Ratio. In the discussion, both the results and the grain-shape standards were critically assessed. The most important trends in the distribution of morphometric parameters of the scale are shown. On this basis, it was found that it is impossible to determine the parameter boundary values that would distinguish each class of grain roundness proposed by Krumbein. The conclusions propose criteria for the automatic differentiation of angular, subrounded and rounded grains, which could be a basis for describing the shape of mineral particles.
Petrography and Mineral Chemistry of Monte Epomeo Green Tuff, Ischia Island, South Italy: Constraints for Identification of the Y-7 Tephrostratigraphic Marker in Distal Sequences of the Central Mediterranean
Authors: D'Antonio Massimo , Arienzo Ilenia , Brown Richard J. , Petrosino Paola , Pelullo Carlo , Giaccio Biagio
Published: August 2021

The 56 ka Monte Epomeo Green Tuff (MEGT) resulted from the largest volume explosive eruption from Ischia island (south Italy). Its tephra is one of the main stratigraphic markers of the central Mediterranean area. Despite its importance, a detailed characterisation of the petrography and mineral chemistry of MEGT is lacking. To fill this gap, we present detailed petrographic description and electron microprobe mineral chemistry data on samples collected on-land from the MEGT. Juvenile clasts include pumice, scoria, and obsidian fragments with porphyritic/glomeroporphyritic, vitrophyric, and fragmental textures. The porphyritic index is 13–40 vol.%, and phenocryst phases include alkali-feldspar, plagioclase, clinopyroxene, ferrian phlogopite, and titano-magnetite, in order of decreasing abundance; accessory phases include sphene, hydroxy-fluor-apatite, and rare edenite. Plagioclase varies from predominant andesine to subordinate oligoclase, whereas alkali-feldspar is more variable from sanidine to anorthoclase; quasi-pure sanidine commonly occurs as either rim or recrystallisation overgrowth of large phenocrysts due to hydrothermal alteration. Secondary minerals include veins and patches of carbonate minerals, Fe-Mn oxyhydroxides, clay minerals, and zeolites. Clinopyroxene is ferroan diopside (En45–29Fs7–27) and never reaches Na-rich compositions. This feature allows the discrimination of MEGT from aegirine-bearing, distal tephra layers erroneously attributed to MEGT, with implications for the areal distribution of Ischia explosive deposits.
Effect of an Antioxidant Based on Red Beetroot Extract on the Abiotic Stability of Polylactide and Polycaprolactone
Authors: Drohsler Petra , Cisar Jaroslav , Sopik Tomas , Sedlarik Vladimir , Pummerova Martina
Published: August 2021

This study investigated the effect of natural antioxidants inherent to beetroot (Beta vulgaris var. Vulgaris) on the ageing of environmentally friendly plastics. Certain properties were examined in this context, comprising thermal, mechanical, and morphological properties. A visual evaluation of relevant changes in the given polymers (polylactide and polycaprolactone) was conducted during an ageing test in a UV chamber (45 °C, 70% humidity) for 720 h. The films were prepared by a casting process, in which samples with the extract of beetroot were additionally incorporated in a common filler (bentonite), this serving as a carrier for the extract. The results showed the effect of the incorporated antioxidant, which was added to stabilize the biodegradable films. Its efficiency during the ageing test in the polymers tended to exceed or be comparable to that of the reference sample.
Apigenin Ameliorates Scopolamine-Induced Cognitive Dysfunction and Neuronal Damage in Mice
Authors: Kim Yeojin , Kim Jihyun , He Meitong , Lee Ahyoung , Cho Eunju
Published: August 2021

We investigated the protective effect and mechanisms of apigenin against cognitive impairments in a scopolamine-injected mouse model. Our results showed that intraperitoneal (i.p.) injection of scopolamine leads to learning and memory dysfunction, whereas the administration of apigenin (synthetic compound, 100 and 200 mg/kg/day) improved cognitive ability, which was confirmed by behavioral tests such as the T-maze test, novel objective recognition test, and Morris water maze test in mice. In addition, scopolamine-induced lipid peroxidation in the brain was attenuated by administration of apigenin. To further evaluate the protective mechanisms of apigenin on cognitive and memory function, Western blot analysis was carried out. Administration of apigenin decreased the B-cell lymphoma 2-associated X/B-cell lymphoma 2 (Bax/Bcl-2) ratio and suppressed caspase-3 and poly ADP ribose polymerase cleavage. Furthermore, apigenin down-regulated the β-site amyloid precursor protein-cleaving enzyme, along with presenilin 1 (PS1) and PS2 protein levels. Apigenin-administered mice showed lower protein levels of a receptor for advanced glycation end-products, whereas insulin-degrading enzyme, brain-derived neurotrophic factor (BDNF), and tropomyosin receptor kinase B (TrkB) expression were promoted by treatment with apigenin. Therefore, this study demonstrated that apigenin is an active substance that can improve cognitive and memory functions by regulating apoptosis, amyloidogenesis, and BDNF/TrkB signaling pathways.
Positive Charges in the Brace Region Facilitate the Membrane Disruption of MLKL-NTR in Necroptosis
Authors: Yang Yaqing , Xie Encheng , Du Lingyu , Yang Yu , Wu Bin , Sun Liming , Wang Shuqing , OuYang Bo
Published: August 2021

Necroptosis is a type of programmed cell death executed through the plasma membrane disruption by mixed lineage kinase domain-like protein (MLKL). Previous studies have revealed that an N-terminal four-helix bundle domain (NBD) of MLKL is the executioner domain for the membrane permeabilization, which is auto-inhibited by the first brace helix (H6). After necroptosis initiation, this inhibitory brace helix detaches and the NBD can integrate into the membrane, and hence leads to necroptotic cell death. However, how the NBD is released and induces membrane rupture is poorly understood. Here, we reconstituted MLKL2–154 into membrane mimetic bicelles and observed the structure disruption and membrane release of the first brace helix that is regulated by negatively charged phospholipids in a dose-dependent manner. Using molecular dynamics simulation we found that the brace region in an isolated, auto-inhibited MLKL2–154 becomes intrinsically disordered in solution after 7 ns dynamic motion. Further investigations demonstrated that a cluster of arginines in the C-terminus of MLKL2–154 is important for the molecular conformational switch. Functional mutagenesis showed that mutating these arginines to glutamates hindered the membrane disruption of full-length MLKL and thus inhibited the necroptotic cell death. These findings suggest that the brace helix also plays an active role in MLKL regulation, rather than an auto-inhibitory domain.
Novel Glycerophospholipid, Lipo- and N-acyl Amino Acids from Bacteroidetes: Isolation, Structure Elucidation and Bioactivity
Authors: Bill Mona-Katharina , Brinkmann Stephan , Oberpaul Markus , Patras Maria A. , Leis Benedikt , Marner Michael , Maitre Marc-Philippe , Hammann Peter E. , Vilcinskas Andreas , Schuler Sören M. M. , Schäberle Till F.
Published: August 2021

The ‘core’ metabolome of the Bacteroidetes genus Chitinophaga was recently discovered to consist of only seven metabolites. A structural relationship in terms of shared lipid moieties among four of them was postulated. Here, structure elucidation and characterization via ultra-high resolution mass spectrometry (UHR-MS) and nuclear magnetic resonance (NMR) spectroscopy of those four lipids (two lipoamino acids (LAAs), two lysophosphatidylethanolamines (LPEs)), as well as several other undescribed LAAs and N-acyl amino acids (NAAAs), identified during isolation were carried out. The LAAs represent closely related analogs of the literature-known LAAs, such as the glycine-serine dipeptide lipids 430 (2) and 654. Most of the here characterized LAAs (1, 5–11) are members of a so far undescribed glycine-serine-ornithine tripeptide lipid family. Moreover, this study reports three novel NAAAs (N-(5-methyl)hexanoyl tyrosine (14) and N-(7-methyl)octanoyl tyrosine (15) or phenylalanine (16)) from Olivibacter sp. FHG000416, another Bacteroidetes strain initially selected as best in-house producer for isolation of lipid 430. Antimicrobial profiling revealed most isolated LAAs (1–3) and the two LPE ‘core’ metabolites (12, 13) active against the Gram-negative pathogen M. catarrhalis ATCC 25238 and the Gram-positive bacterium M. luteus DSM 20030. For LAA 1, additional growth inhibition activity against B. subtilis DSM 10 was observed.
Analysis of Rock Varnish from the Mojave Desert by Handheld Laser-Induced Breakdown Spectroscopy
Authors: Harmon Russell S. , Khashchevskaya Daria , Morency Michelle , Owen Lewis A. , Jennings Morgan , Knott Jeffrey R. , Dortch Jason M.
Published: August 2021

Laser-induced breakdown spectroscopy (LIBS) is a form of optical emission spectroscopy that can be used for the rapid analysis of geological materials in the field under ambient environmental conditions. We describe here the innovative use of handheld LIBS for the in situ analysis of rock varnish. This thinly laminated and compositionally complex veneer forms slowly over time on rock surfaces in dryland regions and is particularly abundant across the Mojave Desert climatic region of east-central California (USA). Following the depth profiling examination of a varnished clast from colluvial gravel in Death Valley in the laboratory, our in situ analysis of rock varnish and visually similar coatings on rock surfaces was undertaken in the Owens and Deep Spring valleys in two contexts, element detection/identification and microchemical mapping. Emission peaks were recognized in the LIBS spectra for the nine elements most abundant in rock varnish—Mn, Fe, Si, Al, Na, Mg, K, Ca and Ba, as well as for H, Li, C, O, Ti, V, Sr and Rb. Focused follow-up laboratory and field studies will help understand rock varnish formation and its utility for weathering and chronological studies.
Anharmonic DFT Study of Near-Infrared Spectra of Caffeine: Vibrational Analysis of the Second Overtones and Ternary Combinations
Authors: Grabska Justyna , Beć Krzysztof B. , Ozaki Yukihiro , Huck Christian W.
Published: August 2021

Anharmonic quantum chemical calculations were employed to simulate and interpret a near-infrared (NIR) spectrum of caffeine. First and second overtones, as well as binary and ternary combination bands, were obtained, accurately reproducing the lineshape of the experimental spectrum in the region of 10,000–4000 cm−1 (1000–2500 nm). The calculations enabled performing a detailed analysis of NIR spectra of caffeine, including weak bands due to the second overtones and ternary combinations. A highly convoluted nature of NIR spectrum of caffeine was unveiled, with numerous overlapping bands found beneath the observed spectral lineshape. To properly reflect that intrinsic complexity, the band assignments were provided in the form of heat maps presenting the contributions to the NIR spectrum from various kinds of vibrational transitions. These contributions were also quantitatively assessed in terms of the integral intensities. It was found that the combination bands provide the decisively dominant contributions to the NIR spectrum of caffeine. The first overtones gain significant importance between 6500–5500 cm−1, while the second overtones are meaningful in the higher wavenumber regions, particularly in the 10,000–7000 cm−1 region. The obtained detailed band assignments enabled deep interpretation of the absorption regions of caffeine identified in the literature as meaningful for analytical applications of NIR spectroscopy focused on quantitative analysis of caffeine content in drugs and natural products.
Diversity of the Chemical Profile and Biological Activity of Capsicum annuum L. Extracts in Relation to Their Lipophilicity
Authors: Chilczuk Barbara , Marciniak Beata , Kontek Renata , Materska Małgorzata
Published: August 2021

Ethanol extracts of two types of pepper (sweet and hot) were separated into fractions with increasing lipophilicity. After drying the extracts and fractions, their chemical composition, anti-radical activity in the DPPH radical system, and cytotoxic activity against PC-3 and HTC-116 cells were determined. A detailed qualitative analysis of the fractions was performed with the LC-QTOF-MS method. It was found that the chemical composition of pepper fractions did not always reflect their biological activity. The highest antiradical activity was detected in the fraction eluted with 40% methanol from sweet pepper. The highest total content of phenolic compounds was found in an analogous fraction from hot pepper, and this fraction showed the strongest cytotoxic effect on the PC-3 tumour line. The LC-MS analysis identified 53 compounds, six of which were present only in sweet pepper and four only in hot pepper. The unique chemical composition of the extracts was found to modulate their biological activity, which can only be verified experimentally.
Davidone C Induces the Death of Hepatocellular Carcinoma Cells by Promoting Apoptosis and Autophagy
Authors: Song Ping , Huang Huiqi , Ma Yuanren , Wu Chaoqun , Yang Xinzhou , Choi Ho-Young
Published: August 2021

Davidone C is a newly discovered flavonoid compound purified from the ethyl acetate-soluble fraction of Sophora davidii (Franch.) Skeels. This study explored the anti-tumor activity of davidone C on hepatocellular carcinoma HepG2 and Bel-7402 cells and its mechanism through MTT method, morphological observation, flow cytometry and Western blotting. The results showed that davidone C significantly inhibited the proliferation of HepG2 and Bel-7402 cells in a time- and dose-dependent manner. The morphological changes of apoptotic cells can be observed under an inverted microscope, such as cell floating, chromosome condensation, apoptotic bodies, and other phenomena. The expressions of Bax, cleaved caspase-9, cleaved caspase-3 and cleaved PARP increased with the increase of dosage while Bcl-2 decreased, suggesting that the apoptotic mechanism might be related to the mitochondrial apoptotic pathway. Moreover, davidone C administration can down-regulate the expression of Grp78, and simultaneously up-regulate the expression of caspase-7 and caspase-12, indicating that the apoptotic mechanism might be related to the ERS pathway. In addition, davidone C can down-regulate the expression of p62, and simultaneously up-regulate the expression of LC3-I and LC3-II with a quantitative dependence, suggesting that the mechanism of apoptosis may be related to the autophagy signal pathway. All these results showed davidone C has potential effects on hepatocellular carcinoma.
Ruthenium Olefin Metathesis Catalysts Featuring N-Heterocyclic Carbene Ligands Tagged with Isonicotinic and 4-(Dimethylamino)benzoic Acid Rests: Evaluation of a Modular Synthetic Strategy
Authors: Czarnocki Stefan , Monsigny Louis , Sienkiewicz Michał , Kajetanowicz Anna , Grela Karol
Published: August 2021

A modular and flexible strategy towards the synthesis of N-heterocyclic carbene (NHC) ligands bearing Brønsted base tags has been proposed and then adopted in the preparation of two tagged NHC ligands bearing rests of isonicotinic and 4-(dimethylamino)benzoic acids. Such tagged NHC ligands represent an attractive starting point for the synthesis of olefin metathesis ruthenium catalysts tagged in non-dissociating ligands. The influence of the Brønsted basic tags on the activity of such obtained olefin metathesis catalysts has been studied.
Application of a Low Transition Temperature Mixture for the Dispersive Liquid–Liquid Microextraction of Illicit Drugs from Urine Samples
Authors: Gallo Valeria , Tomai Pierpaolo , Di Lisio Valerio , Dal Bosco Chiara , D’Angelo Paola , Fanali Chiara , D’Orazio Giovanni , Silvestro Ilaria , Picó Yolanda , Gentili Alessandra
Published: August 2021

The use of psychoactive substances is a serious problem in today’s society and reliable methods of analysis are necessary to confirm their occurrence in biological matrices. In this work, a green sample preparation technique prior to HPLC-MS analysis was successfully applied to the extraction of 14 illicit drugs from urine samples. The isolation procedure was a dispersive liquid–liquid microextraction based on the use of a low transition temperature mixture (LTTM), composed of choline chloride and sesamol in a molar ratio 1:3 as the extracting solvent. This mixture was classified as LTTM after a thorough investigation carried out by FTIR and DSC, which recorded a glass transition temperature at −71 °C. The extraction procedure was optimized and validated according to the main Food and Drug Administration (FDA) guidelines for bioanalytical methods, obtaining good figures of merit for all parameters: the estimated lower limit of quantitation (LLOQ) values were between 0.01 µg L−1 (bk-MMBDB) and 0.37 µg L−1 (PMA); recoveries, evaluated at very low spike levels (in the ng-µg L−1 range), spanned from 55% (MBDB) to 100% (bk-MMBDB and MDPV); finally, both within-run and between-run precisions were lower than 20% (LLOQ) and 15% (10xLLOQ).
(+)-Usnic Acid as a Promising Candidate for a Safe and Stable Topical Photoprotective Agent
Authors: Galanty Agnieszka , Popiół Justyna , Paczkowska-Walendowska Magdalena , Studzińska-Sroka Elżbieta , Paśko Paweł , Cielecka-Piontek Judyta , Pękala Elżbieta , Podolak Irma
Published: August 2021

The study aimed to examine whether usnic acid—a lichen compound with UV-absorbing properties—can be considered as a prospective photoprotective agent in cosmetic products. Moreover, a comparison of two usnic acid enantiomers was performed to preselect the more effective compound. To meet this aim, an in vitro model was created, comprising the determination of skin-penetrating properties via skin-PAMPA assay, safety assessment to normal human skin cells (keratinocytes, melanocytes, fibroblasts), and examination of photostability and photoprotective properties. Both enantiomers revealed comparable good skin-penetrating properties. Left-handed usnic acid was slightly more toxic to keratinocytes (IC50 80.82 and 40.12 µg/mL, after 48 and 72 h, respectively) than its right-handed counterpart. The latter enantiomer, in a cosmetic formulation, was characterized by good photoprotective properties and photostability, comparable to the UV filter octocrylene. Perhaps most interestingly, (+)-usnic acid combined with octocrylene in one formulation revealed enhanced photoprotection and photostability. Thus, the strategy can be considered for the potential use of (+)-usnic acid as a UV filter in cosmetic products. Moreover, the proposed model may be useful for the evaluation of candidates for UV filters.
An All-Solid-State Coaxial Structural Battery Using Sodium-Based Electrolyte
Authors: Danzi Federico , Camanho Pedro Ponces , Braga Maria Helena
Published: August 2021

The transition to a sustainable society is paramount and requires the electrification of vehicles, the grid, industry, data banks, wearables, and IoT. Here, we show an all-solid-state structural battery where a Na+-based ferroelectric glass electrolyte is combined with metallic electrodes/current collectors (no traditional cathode present at fabrication) and thin-ply carbon-fiber laminates to obtain a coaxial multifunctional beam. This new concept aims to optimize the volume of any hollow beam-like structure by integrating an electrochemical system capable of both harvesting thermal and storing electrical energy while improving its mechanical performance. The coaxial cell is a coaxial cable where the dielectric is ferroelectric. The electrochemical results demonstrated the capability of performing three-minute charges to one-day discharges (70 cycles) and long-lasting discharges (>40 days at 1 mA) showing an energy density of 56.2 Wh·L−1 and specific energy of 38.0 Wh·kg−1, including the whole volume and weight of the structural cell. This is the highest specific energy among safe structural cells, while no Na+-based structural cells were found in the literature. The mechanical tests, instead, highlighted the coaxial cell capabilities to withstand severe inelastic deformation without compromising its functionalities, while increasing the flexural strength of the hosting structure. Moreover, the absence of alkali metals and liquid electrolytes together with its enhanced thermal properties makes this coaxial structural battery a valid and safe alternative as an energy reservoir for all the applications where traditional lithium-ion batteries are not suitable.
Hydrolysate from Mussel Mytilus galloprovincialis Meat: Enzymatic Hydrolysis, Optimization and Bioactive Properties
Authors: Cunha Sara A. , de Castro Rita , Coscueta Ezequiel R. , Pintado Manuela
Published: August 2021

Mussel production generates losses and waste since their commercialisation must be aligned with target market criteria. Since mussels are rich in proteins, their meat can be explored as a source of bioactive hydrolysates. Thus, the main objective of this study was to establish the optimal production conditions through two Box–Behnken designs to produce, by enzymatic hydrolysis (using subtilisin and corolase), hydrolysates rich in proteins and with bioactive properties. The factorial design allowed for the evaluation of the effects of three factors (hydrolysis temperature, enzyme ratio, and hydrolysis time) on protein/peptides release as well as antioxidant and anti-hypertensive properties of the hydrolysates. The hydrolysates produced using the optimised conditions using the subtilisin protease showed 45.0 ± 0.38% of protein, antioxidant activity via ORAC method of 485.63 ± 60.65 µmol TE/g of hydrolysate, and an IC50 for the inhibition of ACE of 1.0 ± 0.56 mg of protein/mL. The hydrolysates produced using corolase showed 46.35 ± 1.12% of protein, antioxidant activity of 389.48 ± 0.21 µmol TE/g of hydrolysate, and an IC50 for the inhibition of ACE of 3.7 ± 0.33 mg of protein/mL. Mussel meat losses and waste can be used as a source of hydrolysates rich in peptides with relevant bioactive properties, and showing potential for use as ingredients in different industries, such as food and cosmetics, contributing to a circular economy and reducing world waste.
A “Pretender” Croconate-Bridged Macrocyclic Tetraruthenium Complex: Sizable Redox Potential Splittings despite Electronically Insulated Divinylphenylene Diruthenium Entities
Authors: Rotthowe Nils , Linseis Michael , Vogelsang Lars , Orth Nicole , Ivanović-Burmazović Ivana , Winter Rainer F.
Published: August 2021

Careful optimization of the reaction conditions provided access to the particularly small tetraruthenium macrocycle 2Ru2Ph-Croc, which is composed out of two redox-active divinylphenylene-bridged diruthenium entities {Ru}-1,4-CH=CH-C6H4-CH=CH-{Ru} (Ru2Ph; {Ru} = Ru(CO)Cl(PiPr3)2) and two likewise redox-active and potentially non-innocent croconate linkers. According to single X-ray diffraction analysis, the central cavity of 2Ru2Ph-Croc is shielded by the bulky PiPr3 ligands, which come into close contact. Cyclic voltammetry revealed two pairs of split anodic waves in the weakly ion pairing CH2Cl2/NBu4BArF24 (BArF24 = [B{C6H3(CF3)2-3,5}4]− electrolyte, while the third and fourth waves fall together in CH2Cl2/NBu4PF6. The various oxidized forms were electrogenerated and scrutinized by IR and UV/Vis/NIR spectroscopy. This allowed us to assign the individual oxidations to the metal-organic Ru2Ph entities within 2Ru2Ph-Croc, while the croconate ligands remain largely uninvolved. The lack of specific NIR bands that could be assigned to intervalence charge transfer (IVCT) in the mono- and trications indicates that these mixed-valent species are strictly charge-localized. 2Ru2Ph-Croc is hence an exemplary case, where stepwise IR band shifts and quite sizable redox splittings between consecutive one-electron oxidations would, on first sight, point to electronic coupling, but are exclusively due to electrostatic and inductive effects. This makes 2Ru2Ph-Croc a true “pretender”.
Recent Progress on Biological Activity of Amaryllidaceae and Further Isoquinoline Alkaloids in Connection with Alzheimer’s Disease
Authors: Cahlíková Lucie , Vrabec Rudolf , Pidaný Filip , Peřinová Rozálie , Maafi Negar , Mamun Abdullah Al , Ritomská Aneta , Wijaya Viriyanata , Blunden Gerald
Published: August 2021

Alzheimer’s disease (AD) is a progressive age-related neurodegenerative disease recognized as the most common form of dementia among elderly people. Due to the fact that the exact pathogenesis of AD still remains to be fully elucidated, the treatment is only symptomatic and available drugs are not able to modify AD progression. Considering the increase in life expectancy worldwide, AD rates are predicted to increase enormously, and thus the search for new AD drugs is urgently needed. Due to their complex nitrogen-containing structures, alkaloids are considered to be promising candidates for use in the treatment of AD. Since the introduction of galanthamine as an antidementia drug in 2001, Amaryllidaceae alkaloids (AAs) and further isoquinoline alkaloids (IAs) have been one of the most studied groups of alkaloids. In the last few years, several compounds of new structure types have been isolated and evaluated for their biological activity connected with AD. The present review aims to comprehensively summarize recent progress on AAs and IAs since 2010 up to June 2021 as potential drugs for the treatment of AD.
Theoretical Study of 2-(Trifluoromethyl)phenothiazine Derivatives with Two Hydroxyl Groups in the Side Chain-DFT and QTAIM Computations
Authors: Poła Andrzej , Palko-Łabuz Anna , Środa-Pomianek Kamila
Published: August 2021

Phenothiazines are known as synthetic antipsychotic drugs that exhibit a wide range of biological effects. Their properties result from the structure and variability of substituents in the heterocyclic system. It is known that different quantum chemical properties have a significant impact on drug behavior in the biological systems. Thus, due to the diversity in the chemical structure of phenothiazines as well as other drugs containing heterocyclic systems, quantum chemical calculations provide valuable methods in predicting their activity. In our study, DFT computations were applied to show some thermochemical parameters (bond dissociation enthalpy—BDE, ionization potential—IP, proton dissociation enthalpy—PDE, proton affinity—PA, and electrontransfer enthalpy—ETE) describing the process of releasing the hydrogen/proton from the hydroxyl group in the side chain of four 2-(trifluoromethyl)phenothiazine (TFMP) derivatives and fluphenazine (FLU). Additional theoretical analysis was carried out based on QTAIM theory. The results allowed theoretical determination of the ability of compounds to scavenge free radicals. In addition, the intramolecular hydrogen bond (H-bond) between the H-atom of the hydroxyl group and the N-atom located in the side chain of the investigated compounds has been identified and characterized.
Volatolomics of Sardinian and Spanish Bituminaria: Characterization of Different Accessions Using Chemometrics
Authors: Usai Marianna , Marchetti Mauro , Melis Rita A.M. , Porqueddu Claudio
Published: August 2021

The present study aims to determine the volatile compositions of 15 different accessions of native Sardinian populations of Bituminaria morisiana (Pignatti & Metlesics) Greuter, Bituminaria bituminosa (L.) C. H. Stirt. (B. b.), and Spanish native accessions of B. bituminosa. Furthermore, we particularly focused on the essential oil characterization of these accessions and discriminated within populations with low furocoumarin content useful for fodder production in Mediterranean environments or furocoumarin extraction for pharmaceutical utilization. The plant extracts were analyzed by GC/MS, showing great variability in the content and composition. No differences were found in Bituminaria bituminosa (L.) C.H. Stirt. var. bituminosa essential oils, while the varieties Bituminaria bituminosa (L.) C.H. Stirt. var. crassiuscula P. Méndez, Fern. Galván & A. Santos and Bituminaria bituminosa (L.) C.H. Stirt. var. albomarginata P. Méndez, Fern. Galván & A. Santos are characterized by the presence of a high concentration of long-chain alcohols and of salicylic acid benzylic ester. In B. bituminosa var. albomarginata, we observed a different profile with predominance of a large concentration of alcohols as dodecanol and tetradecanol. The endemic B. morisiana can be identified for the predominant presence of farnesene. In methanolic fractions, we detected the presence of maltol, methyl citrate, methyl cumarate, santonin, and methyl linoleate. B. morisiana showed a low content of psoralens, and the accession of B. morisiana, from Siliqua indicated the presence of apocynin.
Bioaccessibility of Antioxidants in Prickly Pear Fruits Treated with High Hydrostatic Pressure: An Application for Healthier Foods
Authors: Gómez-Maqueo Andrea , Steurer Dora , Welti-Chanes Jorge , Cano M. Pilar
Published: August 2021

High hydrostatic pressure (HHP) is a commercial processing technology which can enhance the health potential of foods by improving the bioaccessibility of their bioactive compounds. Our aim was to study the bioaccessibility and digestive stability of phenolic compounds and betalains in prickly pear fruits (Opuntia ficus-indica L. Mill. var. Pelota and Sanguinos) treated with HHP (100, 350, and 600 MPa; come-up time and 5 min). The effects of HHP on pulps (edible fraction) and peels (sources of potential healthy ingredients) were assessed. In pulps, betanin bioaccessibility increased (+47% to +64%) when treated at 350 MPa/5 min. In HHP-treated pulps, increases in the bioaccessibility of piscidic acid (+67% to +176%) and 4-hydroxybenzoic acid glycoside (+126% to 136%) were also observed. Isorhamnetin glycosides in peels treated at 600 MPa/CUT had higher bioaccessibility (+17% to +126%) than their controls. The effects of HHP on the bioaccessibility of health-promoting compounds are not exclusively governed by extractability increases of antioxidants in the food matrix (direct effects). In this work we found evidence that indirect effects (effects on the food matrix) could also play a role in the increased bioaccessibility of antioxidants in fruits treated with HHP.
Erratum: Illuminati et al. Determination of Cd, Pb, and Cu in the Atmospheric Aerosol of Central East Antarctica at Dome C (Concordia Station). Molecules 2021, 26, 1997
Authors: Illuminati Silvia , Annibaldi Anna , Truzzi Cristina , Mantini Caterina , Conca Eleonora , Malandrino Mery , Giglione Giada , Fanelli Matteo , Scarponi Giuseppe
Published: August 2021

The authors wish to make the following corrections to the paper [...]
Selected Drug-Likeness Properties of 2-Arylidene-indan-1,3-dione Derivatives—Chemical Compounds with Potential Anti-Cancer Activity
Authors: Pluskota Robert , Jaroch Karol , Kośliński Piotr , Ziomkowska Blanka , Lewińska Agnieszka , Kruszewski Stefan , Bojko Barbara , Koba Marcin
Published: August 2021

2-Arylidene-indan-1,3-done derivatives have very different properties, thanks to which they find various applications in science, medicine, and industry. Selected derivatives show antiviral, antibacterial, and anti-inflammatory activity. This paper presents a procedure for the synthesis of a series of indan-1,3-dione derivatives that present antiproliferative activity. The aim of the work was to develop a method of simple synthesis and purification, evaluate the fulfillment of the Lipiński’s and Veber’s rule, and determine the potential scope of application of the obtained series of compounds. The structure of the synthesized compounds was confirmed, and their lipophilicity was determined using experimental and computational methods. Their antiproliferative activity against selected cell lines was tested in accordance with the MTT protocol; the ability to bind to albumin was tested, and the parameters related to the toxicity of substances in silico were determined. The selected compounds which showed antiproliferative activity were strongly bound to albumin and, in most cases, met the Lipiński’s and Veber’s rule. Thus, the obtained results suggest that 2-arylidene-indan-1,3-done derivatives appear to be good candidates for drugs with a potential leading structure for further development.