bluuebunny/crossref_metadata_2025 huggingface dataset:
Continuous Spatial Public Goods Game Based on Particle Swarm Optimization with Memory Stability
Authors: Wang Shuo , Li Zhuang , Li Weidong , Jiang Hua
Published: December 2022

Public goods games have been extensively studied to determine the mechanism behind cooperation in social dilemmas. Previous public goods games based on particle swarm algorithms enabled individuals to integrate their past best strategies with the current best strategies of their neighbors, which can effectively promote cooperation. In this paper, we introduce the concept of memory stability and explore the effects of different memory stability coefficients on strategy distribution, strategy update rate, and average cooperation level. Our simulation results showed that, in the case of a very high propensity coefficient, infinite memory stability coefficients cannot reach a high level of cooperation, while reducing memory stability can reach a very high level of cooperation. At a low enhancement factor, weakening memory stability decreased the average cooperation level, while at a higher enhancement factor, a weakening memory stability greatly increased the average group cooperation level. Our study provides new insights into the application of particle swarm algorithms to public goods games.
Some Inequalities of Hardy Type Related to Witten–Laplace Operator on Smooth Metric Measure Spaces
Authors: Li Yanlin , Abolarinwa Abimbola , Alkhaldi Ali H. , Ali Akram
Published: December 2022

A complete Riemannian manifold equipped with some potential function and an invariant conformal measure is referred to as a complete smooth metric measure space. This paper generalizes some integral inequalities of the Hardy type to the setting of a complete non-compact smooth metric measure space without any geometric constraint on the potential function. The adopted approach highlights some criteria for a smooth metric measure space to admit Hardy inequalities related to Witten and Witten p-Laplace operators. The results in this paper complement in several aspect to those obtained recently in the non-compact setting.
Entropy-Based Informational Study of the COVID-19 Series of Data
Authors: Kowalski Andres M. , Portesi Mariela , Vampa Victoria , Losada Marcelo , Holik Federico
Published: December 2022

Since the appearance in China of the first cases, the entire world has been deeply affected by the flagellum of the Coronavirus Disease (COVID-19) pandemic. There have been many mathematical approaches trying to characterize the data collected about this serious issue. One of the most important aspects for attacking a problem is knowing what information is really available. We investigate here the information contained in the COVID-19 data of infected and deceased people in all countries, using informational quantifiers such as entropy and statistical complexity. For the evaluation of these quantities, we use the Bandt–Pompe permutation methodology, as well as the wavelet transform, to obtain the corresponding probability distributions from the available series of data. The period analyzed covers from the appearance of the disease up to the massive use of anti-COVID vaccines.
The Finite Element Method with High-Order Enrichment Functions for Elastodynamic Analysis
Authors: Du Xunbai , Dang Sina , Yang Yuzheng , Chai Yingbin
Published: December 2022

Elastodynamic problems are investigated in this work by employing the enriched finite element method (EFEM) with various enrichment functions. By performing the dispersion analysis, it is confirmed that for elastodynamic analysis, the amount of numerical dispersion, which is closely related to the numerical error from the space domain discretization, can be suppressed to a very low level when quadric polynomial bases are employed to construct the local enrichment functions, while the amount of numerical dispersion from the EFEM with other types of enrichment functions (linear polynomial bases or first order of trigonometric functions) is relatively large. Consequently, the present EFEM with a quadric polynomial enrichment function shows more powerful capacities in elastodynamic analysis than the other considered numerical techniques. More importantly, the attractive monotonic convergence property can be broadly realized by the present approach with the typical two-step Bathe temporal discretization technique. Three representative numerical experiments are conducted in this work to verify the abilities of the present approach in elastodynamic analysis.
Correction: Brown, R.B. Sodium Chloride, Migraine and Salt Withdrawal: Controversy and Insights. Med. Sci. 2021, 9, 67
Authors: Brown Ronald B.
Published: December 2022

There was an error in the original publication [...]
Evaluation of Gas-to-Liquid Transfer with Ceramic Membrane Sparger for H2 and CO2 Fermentation
Authors: Deschamps Laure , Lemaire Julien , Imatoukene Nabila , Lopez Michel , Theoleyre Marc-André
Published: December 2022

Hydrogen and carbon dioxide fermentation to methane, called bio-methanation, is a promising way to provide renewable and easy-to-store energy. The main challenge of bio-methanation is the low gas-to-liquid transfer of hydrogen. Gas injection through a porous membrane can be used to obtain microbubbles and high gas-to-liquid transfer. However, the understanding of bubble formation using a membrane in the fermentation broth is still missing. This study focused on the impact of liquid pressure and flow rate in the membrane, gas flow rate, membrane hydrophobicity, surface, and pore size on the overall gas-to-liquid mass transfer coefficient (KLa) for hydrogen with gas injection through a porous membrane in real fermentation conditions. It has been shown that KLa increased by 13% with an increase in liquid pressure from 0.5 bar to 1.5 bar. The use of a hydrophilic membrane increased the KLa by 17% compared to the hydrophobic membrane. The membrane with a pore size of 0.1 µm produced a higher KLa value compared to 50 and 300 kDa. The liquid crossflow velocity did not impact the KLa in the studied range.
X-ray Reflectivity Study of Polylysine Adsorption on the Surface of DMPS Monolayers
Authors: Tikhonov Aleksey M. , Asadchikov Victor E. , Volkov Yury O. , Roshchin Boris S. , Nuzhdin Alexander D. , Makrinsky Kirill I. , Ermakov Yury A.
Published: December 2022

The results of a systematic study on the adsorption of polylysine molecules of different lengths on the surface of a 1,2-dimyristoyl-sn-glycero-3-phospho-L-serine (DMPS) monolayer in the liquid (LE) and condensed (LC) states are presented. A compressibility diagram and the Volta potential were recorded with the Langmuir monolayer technique and further analyzed with the empirical approach. The structure of the monolayer films with adsorbed polypeptides was studied with synchrotron X-ray reflectometry. Two- and three-layer slab models describe the reflectivity data fairly well and reveal both the significant structural changes and the dehydration of the polar groups induced by all polylysines used at the maximal coverage of the monolayer interface in both the LE and LC states. On the one hand, in the LE phase of the monolayer (area per molecule A ≅ 70 Ǻ2), the integrated electron density of the lipid headgroup region is approximately half the density contained in the clean monolayer. This indicates both significant compaction and dehydration in the polar groups of the lipids, caused by the adsorption of polypeptides. On the other hand, in the LC state (A ≅ 40 Ǻ2), the degree of the hydration of the polar region is similar to that for the initial DMPS monolayer. However, both the electron density and the thickness of the head group region differ significantly from the values of these parameters for the clean monolayer in the LC state.
Perspective on the Application of Erythrocyte Liposome-Based Drug Delivery for Infectious Diseases
Authors: Krivić Hannah , Himbert Sebastian , Rheinstädter Maikel C.
Published: December 2022

Nanoparticles are explored as drug carriers with the promise for the treatment of diseases to increase the efficacy and also reduce side effects sometimes seen with conventional drugs. To accomplish this goal, drugs are encapsulated in or conjugated to the nanocarriers and selectively delivered to their targets. Potential applications include immunization, the delivery of anti-cancer drugs to tumours, antibiotics to infections, targeting resistant bacteria, and delivery of therapeutic agents to the brain. Despite this great promise and potential, drug delivery systems have yet to be established, mainly due to their limitations in physical instability and rapid clearance by the host’s immune response. Recent interest has been taken in using red blood cells (RBC) as drug carriers due to their naturally long circulation time, flexible structure, and direct access to many target sites. This includes coating of nanoparticles with the membrane of red blood cells, and the fabrication and manipulation of liposomes made of the red blood cells’ cytoplasmic membrane. The properties of these erythrocyte liposomes, such as charge and elastic properties, can be tuned through the incorporation of synthetic lipids to optimize physical properties and the loading efficiency and retention of different drugs. Specificity can be established through the anchorage of antigens and antibodies in the liposomal membrane to achieve targeted delivery. Although still at an early stage, this erythrocyte-based platform shows first promising results in vitro and in animal studies. However, their full potential in terms of increased efficacy and side effect minimization still needs to be explored in vivo.
Surface of CuO Nanoparticles Modified by p-Benzoquinone for N2-Selective Membrane
Authors: Lee Juyeong , Sohn Hiesang , Kang Sang Wook
Published: December 2022

In this study, CuO nanoparticles and p-benzoquinone (p-BQ) were added to a polyvinylpyrrolidone (PVP) matrix to increase N2/CO2 selectivity. The added p-BQ allowed CuO to be distributed in a uniform size in the PVP/CuO composite membrane and the matrix to be flexible by forming the interaction with PVP. The surface modification of CuO by p-BQ and the well-dispersed size affected the increase in the separation performance. The PVP/CuO/p-BQ composite membranes showed an N2/CO2 selectivity of about 23.1 with N2 permeance of about 13.3 GPU, while the separation performance of PVP was not observed. The enhanced separation performance is attributable to the surface of CuO nanoparticles modified by p-BQ inducing CO2 molecules to be relatively slowly transported by the adsorption properties in the polymer matrix. The chemical properties and coordinative interaction for PVP/CuO/p-BQ composite membrane were measured by FT-IR spectroscopy, thermogravimetric analysis, UV–vis, scanning electron microscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy.
The Triangle of Nonalcoholic Fatty Liver Disease, Metabolic Dysfunction, and Periodontitis: Analysis of the Dental, Oral, Medical and Epidemiological (DOME) Records-Based Nationwide Research
Authors: Ram Doron , Wilensky Asaf , Zur Dorit , Almoznino Galit
Published: December 2022

This study aimed to analyze the associations of nonalcoholic fatty liver disease (NAFLD) with dental parameters, while controlling for socio-demographics, health-related habits, and each of the metabolic syndrome (MetS) components, consequences, and related conditions among a nationally representative sample of young and middle-aged adults. To that end, we analyzed data from the dental, oral, medical epidemiological (DOME) cross-sectional records-based study that combined comprehensive socio-demographic, medical, and dental databases of a nationally representative sample of military personnel. Included were 132,529 subjects aged 18–50 who attended military dental clinics for one year. The prevalence of NAFLD in the study population was 0.7% (938/132,529). The following parameters maintained a statistically positive association with NAFLD in the multivariate analysis (from highest to lowest OR): male sex (OR = 3.91 (2.29–6.66)), hyperlipidemia (OR = 3.69 (2.75–4.95)), diabetes Type 2 (OR = 3.14 (2.21–4.46)), hypertension (OR = 1.67 (1.30–2.14)), periodontitis (OR = 1.42 (1.06–1.89)), body mass index (BMI) (OR = 1.15 (1.13–1.18)), and age (OR = 1.08 (1.06–1.09)). The multivariate analysis established a profile of the “patient vulnerable to NAFLD”, including older age, male sex, and other MetS components, including diabetes type 2, hypertension, hyperlipidemia, BMI, and periodontitis. This profile aligns with the current new definition of metabolic dysfunction-associated fatty liver disease (MAFLD). We also analyzed the associations of the sum of the standard dental unit (SDU) scores of planned (SDU-P) and delivered (SDU-D) dental procedures per patient with NAFLD using receiver operating characteristic (ROC) analysis. The SDU-P (planned) score exhibited excellent discrimination for NAFLD (area under the curve (AUC) = 0.718 (0.703–0.734)). Overall, the results confirmed the hypothesis of this research, i.e., that NAFLD is associated with dental morbidity, particularly with periodontitis.
Preliminary Assessment of Occurrence, Potential Origin, and Human Health Risk of Volatile Organic Compounds in Uncontrolled Springs, North Morocco
Authors: Lechhab Wafae , Cincotta Fabrizio , Lechhab Touria , Condurso Concetta , Salmoun Farida , Cacciola Francesco , Verzera Antonella
Published: December 2022

In recent years, with the drastic increase in worldwide pollution rates, considerable attention has been paid to the volatile organic compounds (VOCs) that might lead to serious health problems, e.g., cancer. As there appears to be a notable lack of research on the pollution (specifically, VOCs) of water bodies in Morocco, we aimed to assess the occurrence of VOCs in some uncontrolled springs in the north of Morocco that have not been previously investigated. We also discuss the estimation of health risks posed by ingestion and dermal contact as well as the different potential origins of these pollutants. For this purpose, water samples were collected from twenty-six sampling sites and were analyzed via headspace solid-phase microextraction coupled with gas chromatography–mass spectrometry (HS-SPME-GC-MS). Out of the 60 suspected VOCs, a total of 15 compounds belonging to five distinct groups were identified and quantified. Among them, fumigants, solvents, and gasoline hydrocarbons were the most abundant groups, with proportions of 40%, 26.7%, and 20%, respectively. A heatmap clustered the provinces based on their degree of pollution, while a dendrogram was used to classify the studied springs into six main groups. Regarding carcinogenic risk, all the samples were safe for consumption as well as for dermal contact, except for S17, S18, and S8, and S19, which might present a severe threat to inhabitants due to their contents of, respectively, naphthalene (2.1 × 10−3), chloroform (2.5 × 10−4), and cis and trans-dichlropropene (1.61 × 10−4 and 1.11 × 10−4). Our investigation revealed several anthropogenic sources of water contamination, which could aid authorities in limiting contamination spread in water bodies.
Dendrobium Multi-Omics Reveal Lipid Remodeling in Response to Freezing
Authors: Zhan Xinqiao , Qian Yichun , Mao Bizeng
Published: December 2022

Freezing damage is a common phenomenon responsible for reduced yields of economic crops. Regulation of lipid metabolism plays an important role in plant growth and adaptation during freezing. We previously carried out transcriptome and untargeted metabolome analyses to determine the regulation of flavonol and anthocyanin biosynthesis during freezing treatment (FT) and post-freezing recovery (FR) in Dendrobium catenatum. However, changes in lipid levels are hard to confirm by untargeted metabolomics analysis alone. Regulation of lipid metabolism in response to freezing is largely unknown in Dendrobium. In this study, a multi-omics strategy was used to offer a better means of studying metabolic flow during FT and FR. To this end, 6976 proteins were identified by the 4D_label-free proteome, including 5343 quantified proteins. For each of the two conditions, we enriched differentially accumulated proteins (DAPs) into 15 gene ontology (GO) terms, including primary metabolism, lipid metabolism, and photosynthesis processes. We also identified 7 lipid categories and 3672 lipid species using lipidome assays. We found significant remodeling occurring in the phospholipid category during FT and FR. We also found that most sphingolipids were significantly upregulated. An integrated multi-omics analysis revealed significant changes in the expression levels of 141 mRNAs and encoding proteins under both FT and FR conditions. During FT, phospholipase A (PLA) and phospholipase D (PLD) were associated with phospholipid editing and galactolipid remodeling. These results provide valuable new insights into how the freezing tolerance of D. catenatum might be improved by genetic engineering.
Associations between Intra-Assessment Resting Metabolic Rate Variability and Health-Related Factors
Authors: Alcantara Juan M. A. , Osuna-Prieto Francisco J. , Plaza-Florido Abel
Published: December 2022

In humans, the variation in resting metabolic rate (RMR) might be associated with health-related factors, as suggested by previous studies. This study explored whether the intra-assessment RMR variability (expressed as a coefficient of variation (CV; %)) is similar in men and women and if it is similarly associated with diverse health-related factors. The RMR of 107 young, and relatively healthy adults, was assessed using indirect calorimetry. Then, the CV for volumes of oxygen consumption (VO2) and carbon dioxide production (VCO2), respiratory exchange ratio (RER), and resting energy expenditure (REE) were computed as indicators of intra-assessment RMR variability. Body composition, cardiorespiratory fitness (peak VO2 uptake), circulating cardiometabolic risk factors, and heart rate and its variability (HR and HRV) were assessed. Men presented higher CVs for VO2, VCO2, and REE (all p ≤ 0.001) compared to women. Furthermore, in men, the intra-assessment RER variability was associated with vagal-related HRV parameters and with mean HR (standardized β = −0.36, −0.38, and 0.41, respectively; all p < 0.04). In contrast, no associations were observed in women. In conclusion, men exhibited higher variability (CVs for VO2, VCO2, and REE) compared to women. The CV for RER could be a potential marker of cardiometabolic risk in young men.
The Role of the GH/IGF1 Axis on the Development of MAFLD in Pediatric Patients with Obesity
Authors: Mosca Antonella , Della Volpe Luca , Alisi Anna , Panera Nadia , Maggiore Giuseppe , Vania Andrea
Published: December 2022

The anomalies of the Growth Hormone (GH)/Insulin-like Growth Factor-1 (IGF1) axis are associated with a higher prevalence of Metabolic Associated Fatty Liver Disease (MAFLD) and with a more rapid progression towards fibrosis, cirrhosis, and end-stage liver disease. A total of 191 adolescents with obesity [12–18 years] were consecutively enrolled between January 2014 and December 2020 and underwent liver biopsy to diagnose MAFLD severity. In all patients GH, IGF1 and Insulin-like Growth Factor-Binding Protein 3 (IGFBP3) were measured. Patients with inflammation and ballooning have significantly lower values of GH and IGF1 than those without (GH: 5.4 vs. 7.5 ng/mL; IGF1 245 vs. 284 ng/mL, p < 0.05). GH and IGF1 were also negatively correlated with fibrosis’ degree (r = −0.51, p = 0.001, and r = −0.45, p = 0.001, respectively). Only GH correlated with TNF-a (r = −0.29, p = 0.04) and lobular inflammation (r = −0.36, p = 0.02). At multivariate regression, both GH and IGF1 values, after adjustment for age, sex and BMI, were negatively associated with HOMA-IR but above all with fibrosis (GH→β = −2.3, p = 0.001, IGF1→β = −2.8, p = 0.001). Even in the pediatric population, a reduction of GH input in the liver directly promotes development of de novo hepatic lipogenesis, steatosis, fibrosis and inflammation. The possible role of recombinant GH administration in adolescents with obesity and severe MAFLD deserves to be studied.
Evaluation of Control Strategies for Xylella fastidiosa in the Balearic Islands
Authors: Quetglas Bàrbara , Olmo Diego , Nieto Alicia , Borràs David , Adrover Francesc , Pedrosa Ana , Montesinos Marina , de Dios García Juan , López Marta , Juan Andreu , Moralejo Eduardo
Published: December 2022

The emergence of Xylella fastidiosa (Xf) in the Balearic Islands in October 2016 was a major phytosanitary challenge with international implications. Immediately after its detection, eradication and containment measures included in Decision 2015/789 were implemented. Surveys intensified during 2017, which soon revealed that the pathogen was widely distributed on the islands and eradication measures were no longer feasible. In this review, we analyzed the control measures carried out by the Balearic Government in compliance with European legislation, as well as the implementation of its control action plan. At the same time, we contrasted them with the results of scientific research accumulated since 2017 on the epidemiological situation. The case of Xf in the Balearic Islands is paradigmatic since it concentrates on a small territory with one of the widest genetic diversities of Xf affecting crops and forest ecosystems. We also outline the difficulties of anticipating unexpected epidemiological situations in the legislation on harmful exotic organisms on which little biological information is available. Because Xf has become naturalized in the islands, coexistence alternatives based on scientific knowledge are proposed to reorient control strategies towards the main goal of minimizing damage to crops and the landscape.
Molecular Epidemiology, Antimicrobial Susceptibility, and Clinical Features of Methicillin-Resistant Staphylococcus aureus Bloodstream Infections over 30 Years in Barcelona, Spain (1990–2019)
Authors: Vázquez-Sánchez Daniel Antonio , Grillo Sara , Carrera-Salinas Anna , González-Díaz Aida , Cuervo Guillermo , Grau Inmaculada , Camoez Mariana , Martí Sara , Berbel Dàmaris , Tubau Fe , Ardanuy Carmen , Pujol Miquel , Càmara Jordi , Domínguez Mª Ángeles
Published: December 2022

Methicillin-resistant Staphylococcus aureus bloodstream infections (MRSA-BSI) are a significant cause of mortality. We analysed the evolution of the molecular and clinical epidemiology of MRSA-BSI (n = 784) in adult patients (Barcelona, 1990–2019). Isolates were tested for antimicrobial susceptibility and genotyped (PFGE), and a selection was sequenced (WGS) to characterise the pangenome and mechanisms underlying antimicrobial resistance. Increases in patient age (60 to 71 years), comorbidities (Charlson’s index > 2, 10% to 94%), community-onset healthcare-associated acquisition (9% to 60%), and 30-day mortality (28% to 36%) were observed during the 1990–1995 and 2014–2019 periods. The proportion of catheter-related BSIs fell from 57% to 20%. Current MRSA-BSIs are caused by CC5-IV and an upward trend of CC8-IV and CC22-IV clones. CC5 and CC8 had the lowest core genome proportions. Antimicrobial resistance rates fell, and only ciprofloxacin, tobramycin, and erythromycin remained high (>50%) due to GyrA/GrlA changes, the presence of aminoglycoside-modifying enzymes (AAC(6′)-Ie-APH(2″)-Ia and ANT(4′)-Ia), and mph(C)/msr(A) or erm (C) genes. Two CC22-IV strains showed daptomycin resistance (MprF substitutions). MRSA-BSI has become healthcare-associated, affecting elderly patients with comorbidities and causing high mortality rates. Clonal replacement with CC5-IV and CC8-IV clones resulted in lower antimicrobial resistance rates. The increased frequency of the successful CC22-IV, associated with daptomycin resistance, should be monitored.
Juniperus horizontalis Moench: Chemical Composition, Herbicidal and Insecticidal Activities of Its Essential Oil and of Its Main Component, Sabinene
Authors: Gruľová Daniela , Baranová Beáta , Sedlák Vincent , De Martino Laura , Zheljazkov Valtcho D. , Konečná Mária , Poráčová Janka , Caputo Lucia , De Feo Vincenzo
Published: December 2022

The composition, herbicidal, larvicidal, and toxic activities of Juniperus horizontalis Moench essential oil and sabinene, its main component, were evaluated. The seed germination percentage and root length of eight different plant species (crops and weeds) were measured for in vitro herbicidal activity tests. Different doses (100, 50, 10, 5, 1, 0.5 µg/mL) of the samples were applied to seeds for 120 h. The same doses were applied to test the toxicity of the samples on Tubifex tubifex (sludge worm) and Chironomus aprilinus (blood worm). Four doses (435, 652.5, 870, and 1740) of samples were in a larvicidal test on Tenebrio molitor L. (mealworm), and bioassays were checked after 24 and 48 h. The analysis of the oil allowed for the identification of dominant components as sabinene (38.7%), α-pinene (10.0%), elemol (8.6%), γ-terpinene (8.3%), limonene (7.8%) and α-thujene (5.3%). The results showed that the effect of oil on root length inhibition was significant in all crop species. The doses which affected root growth were not toxic to Tubifex tubifex and Chironomus aprilinus. Finally, the obtained results in the larvicidal bioassay indicate that the potential of J. horizontalis in yellow mealworm survivorship limitation can be a starting point for future research.
On the Question of the Formation of Nitro-Functionalized 2,4-Pyrazole Analogs on the Basis of Nitrylimine Molecular Systems and 3,3,3-Trichloro-1-Nitroprop-1-Ene
Authors: Kula Karolina , Łapczuk Agnieszka , Sadowski Mikołaj , Kras Jowita , Zawadzińska Karolina , Demchuk Oleg M. , Gaurav Gajendra Kumar , Wróblewska Aneta , Jasiński Radomir
Published: December 2022

Experimental and theoretical studies on the reaction between (E)-3,3,3-trichloro-1-nitroprop-1-ene and N-(4-bromophenyl)-C-arylnitrylimine were performed. It was found that the title process unexpectedly led to 1-(4-bromophenyl)-3-phenyl-5-nitropyrazole instead of the expected Δ2-pyrazoline molecular system. This was the result of a unique CHCl3 elimination process. The observed mechanism of transformation was explained in the framework of the molecular electron density theory (MEDT). The theoretical results showed that both of the possible channels of [3 + 2] cycloaddition were favorable from a kinetic point of view, due to which the creation of 1-(4-bromophenyl)-3-aryl-4-tricholomethyl-5-nitro-Δ2-pyrazoline was more probable. On the other hand, according to the experimental data, the presented reactions occurred with full regioselectivity.
Multiresidue Pesticide Analysis in Tea Using GC–MS/MS to Determine 12 Pesticide Residues (GB 2763-2021)
Authors: Zheng Kunming , Lin Rongmei , Liu Xuezhi , Wu Xiaoping , Chen Rongfeng , Yang Mengquan
Published: December 2022

Pesticides are widely used on tea plants, and pesticide residues are of significant concern to consumers. The National Food Safety Standard Maximum Residue Limits for Pesticides in Food (GB 2763-2021) was recently amended. However, detection methods for pesticides newly added to the list of residues in beverages have not yet been established. For that reason, this study developed a solid-phase extraction (SPE) and gas chromatography–tandem mass spectrometry (GC–MS/MS) method for determining the residues of 12 pesticides, including four newly added, in black and green tea. Sample preparation processes (sample extraction, SPE clean-up, elution solvent, and elution volume) were optimized to monitor these residues reliably. Multiple reaction monitoring (MRM) was used for GC–MS/MS electron impact (EI) mode determination. Finally, satisfactory recoveries (70.7–113.0% for green tea and 72.0–99.1% for black tea) were achieved at three concentrations (10 μg/kg, 20 μg/kg, and 100 μg/kg). The LOQs were 0.04–8.69 μg/kg, and the LODs were 0.01–3.14 μg/kg. This study provides a reliable and sensitive workflow for determining 12 pesticide residues in tea, filling a gap in the newly revised National Standards.
Advances in Molecular Pathology of Obstructive Sleep Apnea
Authors: Zhang Menghan , Lu Yun , Sheng Lu , Han Xinxin , Yu Liming , Zhang Weihua , Liu Shangfeng , Liu Yuehua
Published: December 2022

Obstructive sleep apnea (OSA) is a common syndrome that features a complex etiology and set of mechanisms. Here we summarized the molecular pathogenesis of OSA, especially the prospective mechanism of upper? airway dilator fatigue and the current breakthroughs. Additionally, we also introduced the molecular mechanism of OSA in terms of related studies on the main signaling pathways and epigenetics alterations, such as microRNA, long non-coding RNA, and DNA methylation. We also reviewed small molecular compounds, which are potential targets for gene regulations in the future, that are involved in the regulation of OSA. This review will be beneficial to point the way for OSA research within the next decade.
Purification, Identification and Molecular Docking of Novel Antioxidant Peptides from Walnut (Juglans regia L.) Protein Hydrolysates
Authors: Fan Luhao , Mao Xiaoying , Wu Qingzhi
Published: December 2022

Walnut protein isolate (WPI) was hydrolyzed using Alcalase for 0, 30, 60, 90, 120 and 150 min to investigate the effect of different hydrolysis times on the structure and antioxidant properties of walnut proteins. The identified peptides HADMVFY, NHCQYYL, NLFHKRP and PSYQPTP were used to investigate the structure-activity relationship by using LC-MS/MS and molecular docking. The kinetic equations DH = 3.72ln [1 + (6.68 E0/S0 + 0.08) t] were developed and validated to explore the mechanism of WIP hydrolysis by Alcalase. Structural characteristics showed that the UV fluorescence intensity and endogenous fluorescence intensity of the hydrolysates were significantly higher than those of the control. FTIR results suggested that the secondary structure gradually shifted from an ordered to a disordered structure. Enzymatic hydrolysis containing much smaller molecule peptides than WPI was observed by molecular weight distribution. In vitro, an antioxidant test indicated that Alcalase protease hydrolysis at 120 min showed more potent antioxidant activity than hydrolysates at other hydrolysis times. In addition, four new antioxidant peptides were identified by LC-MS/MS. Molecular docking indicated that these peptides could interact with ABTS through interactions such as hydrogen bonding and hydrophobic interactions. Thus, WPI hydrolysates could be used as potential antioxidants in the food and pharmaceutical industries.
Multi-Dimensional Elimination of β-Lactams in the Rural Wetland: Molecule Design and Screening for More Antibacterial and Degradable Substitutes
Authors: Sun Shuhai , Li Zhuang , Ren Zhixing , Li Yu
Published: December 2022

Restricted economic conditions and limited sewage treatment facilities in rural areas lead to the discharge of small-scale breeding wastewater containing higher values of residual beta-lactam antibiotics (β-lactams), which seriously threatens the aquatic environment. In this paper, molecular docking and a comprehensive method were performed to quantify and fit the source modification for the combined biodegradation of β-lactams. Using penicillin (PNC) as the target molecule, combined with contour maps for substitute modification, a three-dimensional quantitative structure–activity relationship (3D-QSAR) model was constructed for the high-performance combined biodegradation of β-lactams. The selected candidate with better environmental friendliness, functionality, and high performance was screened. By using the homology modeling algorithms, the mutant penicillin-binding proteins (PBPs) of Escherichia coli were constructed to have antibacterial resistance against β-lactams. The molecular docking was applied to obtain the target substitute by analyzing the degree of antibacterial resistance of β-lactam substitute. The combined biodegradation of β-lactams and substitute in the constructed wetland (CW) by different wetland plant root secretions was studied using molecular dynamics simulations. The result showed a 49.28% higher biodegradation of the substitutes than PNC when the combined wetland plant species of Eichhornia crassipes, Phragmites australis, and Canna indica L. were employed.
Semisynthesis and Pesticidal Activities of Novel Cholesterol Ester Derivatives Containing Cinnamic Acid-like Fragments
Authors: Lu Rongfei , Xu Jianwei , Wang Zhen , Zhang Shaoyong , Wang Hailong , Xu Hui , Lv Min
Published: December 2022

Due to the extensive use of agrochemicals resulting in the emergence of pesticide resistance and ecological environment problems, the research and development of new alternatives for crop protection is highly desirable. In order to discover potent natural product-based insecticide candidates, a series of new cholesterol ester derivatives containing cinnamic acid-like fragments at the C-7 position were synthesized. Some derivatives showed potent pesticidal activities. Against Mythimna separata Walker, compounds 2a, Id, Ig, and IIg showed 2.1–2.4-fold growth-inhibitory activity of the precursor cholesterol. Against Plutella xylostella Linnaeus, compounds Ig, IIf, and IIi exhibited 1.9–2.1-fold insecticidal activity of cholesterol. These results will pave the way for the future synthesis of cholesterol-based derivatives as agrochemicals.
Discovery of Hyrtinadine A and Its Derivatives as Novel Antiviral and Anti-Phytopathogenic-Fungus Agents
Authors: Dong Ji , Ma Henan , Wang Beibei , Yang Shaoxiang , Wang Ziwen , Li Yongqiang , Liu Yuxiu , Wang Qingmin
Published: December 2022

Plant diseases caused by viruses and fungi have a serious impact on the quality and yield of crops, endangering food security. The use of new, green, and efficient pesticides is an important strategy to increase crop output and deal with the food crisis. Ideally, the best pesticide innovation strategy is to find and use active compounds from natural products. Here, we took the marine natural product hyrtinadine A as the lead compound, and designed, synthesized, and systematically investigated a series of its derivatives for their antiviral and antifungal activities. Compound 8a was found to have excellent antiviral activity against the tobacco mosaic virus (TMV) (inactivation inhibitory effect of 55%/500 μg/mL and 19%/100 μg/mL, curative inhibitory effect of 52%/500 μg/mL and 22%/100 μg/mL, and protection inhibitory effect of 57%/500 μg/mL and 26%/100 μg/mL) and emerged as a novel antiviral candidate. These compound derivatives displayed broad-spectrum fungicidal activities against 14 kinds of phytopathogenic fungi at 50 μg/mL and the antifungal activities of compounds 5c, 5g, 6a, and 6e against Rhizoctonia cerealis are higher than that of the commercial fungicide chlorothalonil. Therefore, this study could lay a foundation for the application of hyrtinadine A derivatives in plant protection.
Understanding the Regioselectivity and the Molecular Mechanism of [3 + 2] Cycloaddition Reactions between Nitrous Oxide and Conjugated Nitroalkenes: A DFT Computational Study
Authors: Dresler Ewa , Wróblewska Aneta , Jasiński Radomir
Published: December 2022

Regiochemical aspects and the molecular mechanism of the [3 + 2] cycloaddition between nitrous oxide and conjugated nitroalkenes were evaluated on the basis of the wb97xd/6-311 + G(d) (PCM) computational study. It was found that, independently of the nature of the nitroalkene, all considered processes are realized via polar, single-step mechanisms. All attempts at the localization of hypothetical zwitterionic intermediates were unsuccessful. Additionally, the DFT computational study suggested that, in the course of the reaction, the formation of respective Δ2-4-nitro-4-R1-5-R2-1-oxa-2,3-diazolines was preferred from the kinetic point of view.
Theoretical Investigations on the Sensing Mechanism of Phenanthroimidazole Fluorescent Probes for the Detection of Selenocysteine
Authors: Tang Zhe , Wang Xiaochen , Liu Runze , Zhou Panwang
Published: December 2022

The level of selenocysteine (Sec) in the human body is closely related to a variety of pathophysiological states, so it is important to study its fluorescence sensing mechanism for designing efficient fluorescent probes. Herein, we used time-dependent density functional theory to investigate the fluorescence sensing mechanism of phenanthroimidazole derivates A4 and B4 for the detection of Sec, which are proposed to be designed based on excited state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) mechanisms. The calculation results show that the fluorescence quenching mechanism of A4 and B4 is due to the photo-induced electron transfer (PET) process with the sulfonate group acts as the electron acceptor. Subsequently, A4 and B4 react with Sec, the sulfonate group is substituted by hydroxyl groups, PET is turned off, and significant fluorescence enhancement of the formed A3 and B3 is observed. The theoretical results suggest that the fluorescence enhancement mechanism of B3 is not based on ICT mechanism, and the charge transfer phenomenon was not observed by calculating the frontier molecular orbitals, and proved to be a local excitation mode. The reason for the fluorescence enhancement of A3 based on ESIPT is also explained by the calculated potential energy curves.
Silver Nanoparticle Chains for Ultra-Long-Range Plasmonic Waveguides for Nd3+ Fluorescence
Authors: Fernández-Martínez Javier , Carretero-Palacios Sol , Molina Pablo , Bravo-Abad Jorge , Ramírez Mariola O. , Bausá Luisa E.
Published: December 2022

Plasmonic waveguides have been shown to be a promising approach to confine and transport electromagnetic energy beyond the diffraction limit. However, ohmic losses generally prevent their integration at micrometric or millimetric scales. Here, we present a gain-compensated plasmonic waveguide based on the integration of linear chains of Ag nanoparticles on an optically active Nd3+-doped solid-state gain medium. By means of dual confocal fluorescence microscopy, we demonstrate long-range optical energy propagation due to the near-field coupling between the plasmonic nanostructures and the Nd3+ ions. The subwavelength fluorescence guiding is monitored at distances of around 100 µm from the excitation source for two different emission ranges centered at around 900 nm and 1080 nm. In both cases, the guided fluorescence exhibits a strong polarization dependence, consistent with the polarization behavior of the plasmon resonance supported by the chain. The experimental results are interpreted through numerical simulations in quasi-infinite long chains, which corroborate the propagation features of the Ag nanoparticle chains at both excitation (λexc = 590 nm) and emission wavelengths. The obtained results exceed by an order of magnitude that of previous reports on electromagnetic energy transport using linear plasmonic chains. The work points out the potential of combining Ag nanoparticle chains with a small interparticle distance (~2 nm) with rare-earth-based optical gain media as ultra-long-range waveguides with extreme light confinement. The results offer new perspectives for the design of integrated hybrid plasmonic–photonic circuits based on rare-earth-activated solid-state platforms.
Impact of Interfaces, and Nanostructure on the Performance of Conjugated Polymer Photocatalysts for Hydrogen Production from Water
Authors: McQueen Ewan , Bai Yang , Sprick Reiner Sebastian
Published: December 2022

The direct conversion of sunlight into hydrogen through water splitting, and by converting carbon dioxide into useful chemical building blocks and fuels, has been an active area of research since early reports in the 1970s. Most of the semiconductors that drive these photocatalytic processes have been inorganic semiconductors, but since the first report of carbon nitride organic semiconductors have also been considered. Conjugated materials have been relatively extensively studied as photocatalysts for solar fuels generation over the last 5 years due to the synthetic control over composition and properties. The understanding of materials’ properties, its impact on performance and underlying factors is still in its infancy. Here, we focus on the impact of interfaces, and nanostructure on fundamental processes which significantly contribute to performance in these organic photocatalysts. In particular, we focus on presenting explicit examples in understanding the interface of polymer photocatalysts with water and how it affects performance. Wetting has been shown to be a clear factor and we present strategies for increased wettability in conjugated polymer photocatalysts through modifications of the material. Furthermore, the limited exciton diffusion length in organic polymers has also been identified to affect the performance of these materials. Addressing this, we also discuss how increased internal and external surface areas increase the activity of organic polymer photocatalysts for hydrogen production from water.
Evaluation of Photoelectrocatalysis with Electrode Based on Ti/RuO2-TiO2 Modified with Tin and Tantalum Oxides for the Degradation of Indigo Blue Dye
Authors: Tomaz Alveriana Tagarro , Costa Carla Regina , de Lourdes S. Vasconcellos Maria , Pedicini Rolando , Ribeiro Josimar
Published: December 2022

Indigo Blue (IB) is a dye widely used by the textile sector for dyeing cellulose cotton fibers and jeans, being considered a recalcitrant substance, and therefore resistant to traditional treatments. Several methodologies are reported in the literature for the removal or degradation of dyes from the aqueous medium, among which photoelectrocatalysis stands out, which presents promising results in the degradation of dyes when a dimensionally stable anode (DSA) is used as a photoanode. In the present work, we sought to investigate the efficiency of a Ti/RuO2-TiO2 DSA modified with tin and tantalum for the degradation of Indigo Blue dye by photoelectrocatalysis. For this, electrodes were prepared by the thermal decomposition method and then a physical–chemical and electrochemical analysis of the material was carried out. The composition Ti/RuO2-TiO2-SnO2Ta2O5 (30:40:10:20) was compared to Ti/RuO2-TiO2 (30:70) in the photocatalysis, electrocatalysis, and photoelectrocatalysis tests. The photocatalysis was able to degrade only 63% of the IB at a concentration of 100 mg L−1 in 3 h, whereas the electrocatalysis and photoelectrocatalysis were able to degrade 100% of the IB at the same initial concentration in 65 and 60 min, respectively.
The Local Coordination Effects on the Reactivity and Speciation of Active Sites in Graphene-Embedded Single-Atom Catalysts over Wide pH and Potential Range
Authors: Ritopečki Milica S. , Dobrota Ana S. , Skorodumova Natalia V. , Pašti Igor A.
Published: December 2022

Understanding the catalytic performance of different materials is of crucial importance for achieving further technological advancements. This especially relates to the behaviors of different classes of catalysts under operating conditions. Here, we analyzed the effects of local coordination of metal centers (Mn, Fe, Co) in graphene-embedded single-atom catalysts (SACs). We started with well-known M@N4-graphene catalysts and systematically replaced nitrogen atoms with oxygen or sulfur atoms to obtain M@OxNy-graphene and M@SxNy-graphene SACs (x + y = 4). We show that local coordination strongly affects the electronic structure and reactivity towards hydrogen and oxygen species. However, stability is even more affected. Using the concept of Pourbaix plots, we show that the replacement of nitrogen atoms in metal coordinating centers with O or S destabilized the SACs towards dissolution, while the metal centers were easily covered by O and OH, acting as additional ligands at high anodic potentials and high pH values. Thus, not only should local coordination be considered in terms of the activity of SACs, but it is also necessary to consider its effects on the speciation of SAC active centers under different potentials and pH conditions.
Phytantriol-Based Berberine-Loaded Liquid Crystalline Nanoparticles Attenuate Inflammation and Oxidative Stress in Lipopolysaccharide-Induced RAW264.7 Macrophages
Authors: Alnuqaydan Abdullah M. , Almutary Abdulmajeed G. , Azam Mohd , Manandhar Bikash , De Rubis Gabriele , Madheswaran Thiagarajan , Paudel Keshav Raj , Hansbro Philip M. , Chellappan Dinesh Kumar , Dua Kamal
Published: December 2022

Inflammation and oxidative stress are interrelated processes that represent the underlying causes of several chronic inflammatory diseases that include asthma, cystic fibrosis, chronic obstructive pulmonary disease (COPD), allergies, diabetes, and cardiovascular diseases. Macrophages are key initiators of inflammatory processes in the body. When triggered by a stimulus such as bacterial lipopolysaccharides (LPS), these cells secrete inflammatory cytokines namely TNF-α that orchestrate the cellular inflammatory process. Simultaneously, pro-inflammatory stimuli induce the upregulation of inducible nitric oxide synthase (iNOS) which catalyzes the generation of high levels of nitric oxide (NO). This, together with high concentrations of reactive oxygen species (ROS) produced by macrophages, mediate oxidative stress which, in turn, exacerbates inflammation in a feedback loop, resulting in the pathogenesis of several chronic inflammatory diseases. Berberine is a phytochemical embedded with potent in vitro anti-inflammatory and antioxidant properties, whose therapeutic application is hindered by poor solubility and bioavailability. For this reason, large doses of berberine need to be administered to achieve the desired pharmacological effect, which may result in toxicity. Encapsulation of such a drug in liquid crystalline nanoparticles (LCNs) represents a viable strategy to overcome these limitations. We encapsulated berberine in phytantriol-based LCNs (BP-LCNs) and tested the antioxidant and anti-inflammatory activities of BP-LCNs in vitro on LPS-induced mouse RAW264.7 macrophages. BP-LCNs showed potent anti-inflammatory and antioxidant activities, with significant reduction in the gene expressions of TNF-α and iNOS, followed by concomitant reduction of ROS and NO production at a concentration of 2.5 µM, which is lower than the concentration of free berberine concentration required to achieve similar effects as reported elsewhere. Furthermore, we provide evidence for the suitability for BP-LCNs both as an antioxidant and as an anti-inflammatory agent with potential application in the therapy of chronic inflammatory diseases.
Postproduction Approach to Enhance the External Quantum Efficiency for Red Light-Emitting Diodes Based on Silicon Nanocrystals
Authors: Yamada Hiroyuki , Watanabe Junpei , Nemoto Kazuhiro , Sun Hong-Tao , Shirahata Naoto
Published: December 2022

Despite bulk crystals of silicon (Si) being indirect bandgap semiconductors, their quantum dots (QDs) exhibit the superior photoluminescence (PL) properties including high quantum yield (PLQY > 50%) and spectral tunability in a broad wavelength range. Nevertheless, their low optical absorbance character inhibits the bright emission from the SiQDs for phosphor-type light emitting diodes (LEDs). In contrast, a strong electroluminescence is potentially given by serving SiQDs as an emissive layer of current-driven LEDs with (Si-QLEDs) because the charged carriers are supplied from electrodes unlike absorption of light. Herein, we report that the external quantum efficiency (EQE) of Si-QLED was enhanced up to 12.2% by postproduction effect which induced by continuously applied voltage at 5 V for 9 h. The active layer consisted of SiQDs with a diameter of 2.0 nm. Observation of the cross-section of the multilayer QLEDs device revealed that the interparticle distance between adjacent SiQDs in the emissive layer is reduced to 0.95 nm from 1.54 nm by “post-electric-annealing”. The shortened distance was effective in promoting charge injection into the emission layer, leading improvement of the EQE.