bluuebunny/crossref_metadata_2025 huggingface dataset:
Optical Spectra of Oligofurans: A Theoretical Approach to the Transition Energies, Reorganization Energies, and the Vibronic Activity
Authors: Filipowska Karolina , Pawlikowski Marek T. , Andrzejak Marcin
Published: December 2021

There is experimental evidence of high vibronic activity that accompanies the allowed transition between the ground state and the lowest electronic singlet excited state of oligofurans that contain two, three, and four furan rings. The absorption and emission spectra of the three lowest oligofurans measured at liquid nitrogen temperature show distinct fine structures that are reproduced using the projection-based model of vibronic coupling (with Dushinsky rotation included) parameterized utilizing either Density Functional Theory (DFT, with several different exchange-correlation functionals) or ab initio (CC2) quantum chemistry calculations. Using as a reference the experimental data concerning the electronic absorption and fluorescence for the eight lowest oligofurans, we first analyzed the performance of the exchange-correlation functionals for the electronic transition energies and the reorganization energies. Subsequently, we used the best functionals alongside with the CC2 method to explore how the reorganization energies are distributed among the totally symmetric vibrations, identify the normal modes that dominate in the fine structures present in the absorption and emission bands, and trace their evolution with the increasing number of rings in the oligofuran series. Confrontation of the simulated spectra with the experiment allows for the verification of the performance of the selected DFT functionals and the CC2 method.
Small Molecule CD38 Inhibitors: Synthesis of 8-Amino-N1-inosine 5′-monophosphate, Analogues and Early Structure-Activity Relationship
Authors: Watt Joanna M. , Graeff Richard , Potter Barry V. L.
Published: December 2021

Although a monoclonal antibody targeting the multifunctional ectoenzyme CD38 is an FDA-approved drug, few small molecule inhibitors exist for this enzyme that catalyzes inter alia the formation and metabolism of the N1-ribosylated, Ca2+-mobilizing, second messenger cyclic adenosine 5′-diphosphoribose (cADPR). N1-Inosine 5′-monophosphate (N1-IMP) is a fragment directly related to cADPR. 8-Substituted-N1-IMP derivatives, prepared by degradation of cyclic parent compounds, inhibit CD38-mediated cADPR hydrolysis more efficiently than related cyclic analogues, making them attractive for inhibitor development. We report a total synthesis of the N1-IMP scaffold from adenine and a small initial compound series that facilitated early delineation of structure-activity parameters, with analogues evaluated for inhibition of CD38-mediated hydrolysis of cADPR. The 5′-phosphate group proved essential for useful activity, but substitution of this group by a sulfonamide bioisostere was not fruitful. 8-NH2-N1-IMP is the most potent inhibitor (IC50 = 7.6 μM) and importantly HPLC studies showed this ligand to be cleaved at high CD38 concentrations, confirming its access to the CD38 catalytic machinery and demonstrating the potential of our fragment approach.
Towards a Comprehensive Characterization of the Low-Temperature Autoxidation of Di-n-Butyl Ether
Authors: Belhadj Nesrine , Lailliau Maxence , Benoit Roland , Dagaut Philippe
Published: December 2021

In the present study, we investigated the oxidation of 2500 ppm of di-n-butyl ether under fuel-rich conditions (φ = 2) at low temperatures (460–780 K), a residence time of 1 s, and 10 atm. The experiments were carried out in a fused silica jet-stirred reactor. Oxidation products were identified and quantified in gas samples by gas chromatography and Fourier transform infrared spectrometry. Samples were also trapped through bubbling in cool acetonitrile for high-pressure liquid chromatography (HPLC) analyses. 2,4-dinitro-phenylhydrazine was used to derivatize carbonyl products and distinguish them from other isomers. HPLC coupled to high resolution mass spectrometry (Orbitrap Q-Exactive®) allowed for the detection of oxygenated species never observed before, i.e., low-temperature oxidation products (C8H12O4,6, C8H16O3,5,7, and C8H18O2,5) and species that are more specific products of atmospheric oxidation, i.e., C16H34O4, C11H24O3, C11H22O3, and C10H22O3. Flow injection analyses indicated the presence of high molecular weight oxygenated products (m/z > 550). These results highlight the strong similitude in terms of classes of oxidation products of combustion and atmospheric oxidation, and through autoxidation processes. A kinetic modeling of the present experiments indicated some discrepancies with the present data.
Calcium Carbonate@silica Composite with Superhydrophobic Properties
Authors: Ma Yitong , Tian Pei , Bounmyxay Malayphone , Zeng Yiwen , Wang Nong
Published: December 2021

In this paper, spherical calcium carbonate particles were prepared by using CaCl2 aqueous solution + NH3·H2O + polyoxyethylene octyl phenol ether-10 (OP-10) + n-butyl alcohol + cyclohexane inverse micro emulsion system. Then, nanoscale spherical silica was deposited on the surface of micron calcium carbonate by Stöber method to form the composite material. Scanning electron microscope (SEM), X-ray powder diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Thermogravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS) were used to characterize the morphology and structure of the composite material. It is found that the surface of the composite material has a micro-nano complex structure similar to the surface of a “lotus leaf”, making the composite material show hydrophobicity. The contact angle of the cubic calcium carbonate, spherical calcium carbonate and CaCO3@SiO2 composite material were measured. They were 51.6°, 73.5°, and 76.8°, respectively. After modification with stearic acid, the contact angle of cubic and spherical CaCO3 were 127.1° and 136.1°, respectively, while the contact angle of CaCO3@SiO2 composite was 151.3°. These results showed that CaCO3@SiO2 composite had good superhydrophobicity, and the influence of material roughness on its hydrophobicity was investigated using the Cassie model theory.
Application of Blue Honeysuckle Powder Obtained by an Innovative Method of Low-Temperature Drying in Skincare Face Masks
Authors: Klimaszewska Emilia , Zieba Malgorzata , Gregorczyk Klaudia , Markuszewski Leszek
Published: December 2021

Traditional technologies applied for obtaining plant raw materials for cosmetic production are based primarily on high-level processing, which is reflected in the qualitative composition of the resulting materials. By using low-temperature drying, it is possible to retain in the raw materials a range of valuable ingredients. In this study, blue honeysuckle powder was used as an ingredient of cosmetic face masks. The stability of the masks was evaluated. Dynamic viscosity, yield point and texture analysis of the cosmetics was performed. The color of the emulsions and the level of skin hydration after face mask application was determined. Emulsions were found to be stable. A decrease in dynamic viscosity of the emulsions as a function of increasing concentrations of the additive and under the conditions of rising rotational speed were observed. Similarly, an increase in the concentration of blue honeysuckle in the emulsions resulted in a decrease in the value of the yield point. Based on the results, it can be stated that the addition of blue honeysuckle caused a decrease in hardness of the masks, while the opposite trend was observed for adhesive force. It was found that an increase in the concentration of blue honeysuckle gave a reddish-yellow color to the samples. Corneometric assessment confirmed proper skin hydration after the application of the emulsions.
Epilobium angustifolium L. Essential Oil—Biological Activity and Enhancement of the Skin Penetration of Drugs—In Vitro Study
Authors: Nowak Anna , Duchnik Wiktoria , Makuch Edyta , Kucharski Łukasz , Ossowicz-Rupniewska Paula , Cybulska Krystyna , Sulikowski Tadeusz , Moritz Michał , Klimowicz Adam
Published: December 2021

Epilobium angustifolium L. is a popular medicinal plant found in many regions of the world. This plant contains small amounts of essential oil whose composition and properties have not been extensively investigated. There are few reports in the literature on the antioxidant and antifungal properties of this essential oil and the possibility of applying it as a potential promoter of the skin penetration of drugs. The essential oil was obtained by distillation using a Clavenger type apparatus. The chemical composition was analyzed by the GC-MS method. The major active compounds of E. angustifolium L. essential oil (EOEa) were terpenes, including α-caryophyllene oxide, eucalyptol, β-linalool, camphor, (S)-carvone, and β-caryophyllene. The analyzed essential oil was also characterized by antioxidant activity amounting to 78% RSA (Radical Scavenging Activity). Antifungal activity against the strains Aspergillus niger, A. ochraceus, A. parasiticum, and Penicillium cyclopium was also determined. The largest inhibition zone was observed for strains from the Aspergillus group. The EOEa enhanced the percutaneous penetration of ibuprofen and lidocaine. After a 24 h test, the content of terpene in the skin and the acceptor fluid was examined. It has been shown that the main compounds contained in the essential oil do not penetrate through the skin, but accumulate in it. Additionally, FTIR-ATR analysis showed a disturbance of the stratum corneum (SC) lipids caused by the essential oil application. Due to its rich composition and high biological activity, EOEa may be a potential candidate to be applied, for example, in the pharmaceutical or cosmetic industries. Moreover, due to the reaction of the essential oil components with SC lipids, the EOEa could be an effective permeation enhancer of topically applied hydrophilic and lipophilic drugs.
About the Dominance of Mesopores in Physisorption in Amorphous Materials
Authors: Strangfeld Christoph , Wiehle Philipp , Munsch Sarah Mandy
Published: December 2021

Amorphous, porous materials represent by far the largest proportion of natural and men-made materials. Their pore networks consists of a wide range of pore sizes, including meso- and macropores. Within such a pore network, material moisture plays a crucial role in almost all transport processes. In the hygroscopic range, the pores are partially saturated and liquid water is only located at the pore fringe due to physisorption. Therefore, material parameters such as porosity or median pore diameter are inadequate to predict material moisture and moisture transport. To quantify the spatial distribution of material moisture, Hillerborg’s adsorption theory is used to predict the water layer thickness for different pore geometries. This is done for all pore sizes, including those in the lower nanometre range. Based on this approach, it is shown that the material moisture is almost completely located in mesopores, although the pore network is highly dominated by macropores. Thus, mesopores are mainly responsible for the moisture storage capacity, while macropores determine the moisture transport capacity, of an amorphous material. Finally, an electrical analogical circuit is used as a model to predict the diffusion coefficient based on the pore-size distribution, including physisorption.
The Phosphorylated Form of the Histone H2AX (γH2AX) in the Brain from Embryonic Life to Old Age
Authors: Merighi Adalberto , Gionchiglia Nadia , Granato Alberto , Lossi Laura
Published: December 2021

The γ phosphorylated form of the histone H2AX (γH2AX) was described more than 40 years ago and it was demonstrated that phosphorylation of H2AX was one of the first cellular responses to DNA damage. Since then, γH2AX has been implicated in diverse cellular functions in normal and pathological cells. In the first part of this review, we will briefly describe the intervention of H2AX in the DNA damage response (DDR) and its role in some pivotal cellular events, such as regulation of cell cycle checkpoints, genomic instability, cell growth, mitosis, embryogenesis, and apoptosis. Then, in the main part of this contribution, we will discuss the involvement of γH2AX in the normal and pathological central nervous system, with particular attention to the differences in the DDR between immature and mature neurons, and to the significance of H2AX phosphorylation in neurogenesis and neuronal cell death. The emerging picture is that H2AX is a pleiotropic molecule with an array of yet not fully understood functions in the brain, from embryonic life to old age.
Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms
Authors: Tang Li , Zhu Weihua
Published: December 2021

A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact sensitivities were analyzed and predicted using DFT. The types of intermolecular interactions between their bimolecular assemble were analyzed. The thermal decomposition of one compound with excellent performance was studied through ab initio molecular dynamics simulations. All the designed compounds exhibit excellent detonation properties superior to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and lower impact sensitivity than CL-20. Thus, they may be viewed as promising candidates for high energy density compounds. Overall, our design strategy that the construction of bicyclic or cage compounds based on the RDX framework through incorporating the intermolecular linkages is very beneficial for developing novel energetic compounds with excellent detonation performance and low sensitivity.
Transporter Protein-Guided Genome Mining for Head-to-Tail Cyclized Bacteriocins
Authors: Major Daniel , Flanzbaum Lara , Lussier Leah , Davies Carly , Caldo Kristian Mark P. , Acedo Jeella Z.
Published: December 2021

Head-to-tail cyclized bacteriocins are ribosomally synthesized antimicrobial peptides that are defined by peptide backbone cyclization involving the N- and C- terminal amino acids. Their cyclic nature and overall three-dimensional fold confer superior stability against extreme pH and temperature conditions, and protease degradation. Most of the characterized head-to-tail cyclized bacteriocins were discovered through a traditional approach that involved the screening of bacterial isolates for antimicrobial activity and subsequent isolation and characterization of the active molecule. In this study, we performed genome mining using transporter protein sequences associated with experimentally validated head-to-tail cyclized bacteriocins as driver sequences to search for novel bacteriocins. Biosynthetic gene cluster analysis was then performed to select the high probability functional gene clusters. A total of 387 producer strains that encode putative head-to-tail cyclized bacteriocins were identified. Sequence and phylogenetic analyses revealed that this class of bacteriocins is more diverse than previously thought. Furthermore, our genome mining strategy captured hits that were not identified in precursor-based bioprospecting, showcasing the utility of this approach to expanding the repertoire of head-to-tail cyclized bacteriocins. This work sets the stage for future isolation of novel head-to-tail cyclized bacteriocins to serve as possible alternatives to traditional antibiotics and potentially help address the increasing threat posed by resistant pathogens.
Comparative Analysis of Herbaceous and Woody Cell Wall Digestibility by Pathogenic Fungi
Authors: Dou Yanhua , Yang Yan , Mund Nitesh Kumar , Wei Yanping , Liu Yisong , Wei Linfang , Wang Yifan , Du Panpan , Zhou Yunheng , Liesche Johannes , Huang Lili , Fang Hao , Zhao Chen , Li Jisheng , Wei Yahong , Chen Shaolin
Published: December 2021

Fungal pathogens have evolved combinations of plant cell-wall-degrading enzymes (PCWDEs) to deconstruct host plant cell walls (PCWs). An understanding of this process is hoped to create a basis for improving plant biomass conversion efficiency into sustainable biofuels and bioproducts. Here, an approach integrating enzyme activity assay, biomass pretreatment, field emission scanning electron microscopy (FESEM), and genomic analysis of PCWDEs were applied to examine digestibility or degradability of selected woody and herbaceous biomass by pathogenic fungi. Preferred hydrolysis of apple tree branch, rapeseed straw, or wheat straw were observed by the apple-tree-specific pathogen Valsa mali, the rapeseed pathogen Sclerotinia sclerotiorum, and the wheat pathogen Rhizoctonia cerealis, respectively. Delignification by peracetic acid (PAA) pretreatment increased PCW digestibility, and the increase was generally more profound with non-host than host PCW substrates. Hemicellulase pretreatment slightly reduced or had no effect on hemicellulose content in the PCW substrates tested; however, the pretreatment significantly changed hydrolytic preferences of the selected pathogens, indicating a role of hemicellulose branching in PCW digestibility. Cellulose organization appears to also impact digestibility of host PCWs, as reflected by differences in cellulose microfibril organization in woody and herbaceous PCWs and variation in cellulose-binding domain organization in cellulases of pathogenic fungi, which is known to influence enzyme access to cellulose. Taken together, this study highlighted the importance of chemical structure of both hemicelluloses and cellulose in host PCW digestibility by fungal pathogens.
Long-Term Evaluation of Poly(lactic acid) (PLA) Implants in a Horse: An Experimental Pilot Study
Authors: Carvalho Júlia Ribeiro Garcia , Conde Gabriel , Antonioli Marina Lansarini , Santana Clarissa Helena , Littiere Thayssa Oliveira , Dias Paula Patrocínio , Chinelatto Marcelo Aparecido , Canola Paulo Aléscio , Zara Fernando José. , Ferraz Guilherme Camargo
Published: December 2021

In horses, there is an increasing interest in developing long-lasting drug formulations, with biopolymers as viable carrier alternatives in addition to their use as scaffolds, suture threads, screws, pins, and plates for orthopedic surgeries. This communication focuses on the prolonged biocompatibility and biodegradation of PLA, prepared by hot pressing at 180 °C. Six samples were implanted subcutaneously on the lateral surface of the neck of one horse. The polymers remained implanted for 24 to 57 weeks. Physical examination, plasma fibrinogen, and the mechanical nociceptive threshold (MNT) were performed. After 24, 28, 34, 38, and 57 weeks, the materials were removed for histochemical analysis using hematoxylin-eosin and scanning electron microscopy (SEM). There were no essential clinical changes. MNT decreased after the implantation procedure, returning to normal after 48 h. A foreign body response was observed by histopathologic evaluation up to 38 weeks. At 57 weeks, no polymer or fibrotic capsules were identified. SEM showed surface roughness suggesting a biodegradation process, with an increase in the median pore diameter. As in the histopathological evaluation, it was not possible to detect the polymer 57 weeks after implantation. PLA showed biocompatible degradation and these findings may contribute to future research in the biomedical area.
A Theme Issue to Celebrate Professor Robert Verpoorte’s 75th Birthday: “The Past, Current, and Future of Natural Products”
Authors: Dai Yuntao , Salomé Abarca Luis Francisco , Jang Young Pyo , Choi Young Hae
Published: December 2021

Dear Colleagues, [...]
Tetrel Bonds between Phenyltrifluorosilane and Dimethyl Sulfoxide: Influence of Basis Sets, Substitution and Competition
Authors: An Xiulin , Yang Xin , Li Qingzhong
Published: December 2021

Ab initio calculations have been performed for the complexes of DMSO and phenyltrifluorosilane (PTS) and its derivatives with a substituent of NH3, OCH3, CH3, OH, F, CHO, CN, NO2, and SO3H. It is necessary to use sufficiently flexible basis sets, such as aug’-cc-pVTZ, to get reliable results for the Si···O tetrel bonds. The tetrel bond in these complexes has been characterized in views of geometries, interaction energies, orbital interactions and topological parameters. The electron-donating group in PTS weakens this interaction and the electron-withdrawing group prominently strengthens it to the point where it exceeds that of the majority of hydrogen bonds. The largest interaction energy occurs in the p-HO3S-PhSiF3···DMSO complex, amounting to −122 kJ/mol. The strong Si···O tetrel bond depends to a large extent on the charge transfer from the O lone pair into the empty p orbital of Si, although it has a dominant electrostatic character. For the PTS derivatives of NH2, OH, CHO and NO2, the hydrogen bonded complex is favorable to the tetrel bonded complex for the NH2 and OH derivatives, while the σ-hole interaction prefers the π-hole interaction for the CHO and NO2 derivatives.
Inhibition of Lipid Accumulation and Adipokine Levels in Maturing Adipocytes by Bauhinia rufescens (Lam.) Stem Bark Extract Loaded Titanium Oxide Nanoparticles
Authors: Alshammari Ghedeir M. , Yagoub Abu ElGasim A. , Subash-Babu Pandurangan , Hassan Amro B. , Al-Nouri Doha M. , Mohammed Mohammed A. , Yahya Mohammed A. , Elsayim Rasha
Published: December 2021

The present study reports a cost-effective, environmentally friendly method to increase the bioavailability and bio-efficacy of B. rufescens stem bark extract in the biological system via functional modification as B. rufescens stem bark nanoparticles (BR-TO2-NPs). The biosynthesis of BR- -NPs was confirmed by UV-visible (UV-vis) and Fourier-transform infrared (FT-IR) spectroscopy, transmission electron microscopy (TEM), and X-ray diffraction analyses. The shifts in FT-IR stretching vibrations of carboxylic and nitro groups (1615 cm−1), the O–H of phenolics or carboxylic acids (3405 cm−1), alkanes, and alkyne groups (2925 and 2224 cm−1) of the plant extract and lattice (455) indicated successful biosynthesis of BR- -NPs. Compared with the stem bark extract, 40 ng/dL dose of BR- -NPs led to a reduction in adipogenesis and an increase in mitochondrial biogenesis-related gene expressions, adiponectin-R1, PPARγC1α, UCP-1, and PRDM16, in maturing-adipocytes. This confirmed the intracellular uptake, bioavailability, and bio-efficiency of BR-TiO2-NPs. The lipid-lowering capacity of BR-TiO2-NPs effectively inhibited the metabolic inflammation-related gene markers, IL-6, TNF-α, LTB4-R, and Nf-κb. Further, BR-TiO2-NPs stimulating mitochondrial thermogenesis capacity was proven by the significantly enhanced CREB-1 and AMPK protein levels in adipocytes. In conclusion, BR-TiO2-NPs effectively inhibited lipid accumulation and proinflammatory adipokine levels in maturing adipocytes; it may help to overcome obesity-associated comorbidities.
Anti-Diabetic Potential of Plant-Based Pentacyclic Triterpene Derivatives: Progress Made to Improve Efficacy and Bioavailability
Authors: Oboh Michael , Govender Laurencia , Siwela Muthulisi , Mkhwanazi Blessing Nkazimulo
Published: December 2021

Diabetes mellitus (DM) results from the inability of the pancreas to produce sufficient insulin or weakened cellular response to the insulin produced, which leads to hyperglycemia. Current treatments of DM focus on the use of oral hypoglycemic drugs such as acarbose, alpha-glucose inhibitors, sulphonylureas, thiazolidinediones, and biguanides to control blood glucose levels. However, these medications are known to have various side effects in addition to their bioavailability, efficacy, and safety concerns. These drawbacks have increased interest in the anti-diabetic potential of plant-derived bioactive compounds such as oleanolic and maslinic acids. Although their efficacy in ameliorating blood glucose levels has been reported in several studies, their bioavailability and efficacy remain of concern. The current review examines the anti-diabetic effects of oleanolic, maslinic, asiatic, ursolic, and corosolic acids and their derivatives, as well as the progress made thus far to enhance their bioavailability and efficacy. The literature for the current review was gathered from leading academic databases—including Google Scholar and PubMed—the key words listed below were used. The literature was searched as widely and comprehensively as possible without a defined range of dates.
Synergistic Properties of Arabinogalactan (AG) and Hyaluronic Acid (HA) Sodium Salt Mixtures
Authors: Di Mola Antonia , Summa Francesco Ferdinando , Oliva Patrizia , Lelj Francesco , Remiddi Stefano , Silvani Ludovica , Massa Antonio
Published: December 2021

The properties of mixtures of two polysaccharides, arabinogalactan (AG) and hyaluronic acid (HA), were investigated in solution by the measurement of diffusion coefficients D of water protons by DOSY (Diffusion Ordered SpectroscopY), by the determination of viscosity and by the investigation of the affinity of a small molecule molecular probe versus AG/HA mixtures in the presence of bovine submaxillary mucin (BSM) by 1HNMR spectroscopy. Enhanced mucoadhesive properties, decreased mobility of water and decreased viscosity were observed at the increase of AG/HA ratio and of total concentration of AG. This unusual combination of properties can lead to more effective and long-lasting hydration of certain tissues (inflamed skin, dry eye corneal surface, etc.) and can be useful in the preparation of new formulations of cosmetics and of drug release systems, with the advantage of reducing the viscosity of the solutions.
The Application of Active Biomonitoring with the Use of Mosses to Identify Polycyclic Aromatic Hydrocarbons in an Atmospheric Aerosol
Authors: Świsłowski Paweł , Hrabák Pavel , Wacławek Stanisław , Liskova Klára , Antos Vojtěch , Rajfur Małgorzata , Ząbkowska-Wacławek Maria
Published: December 2021

The use of biological indicators of environmental quality is an alternative method of monitoring ecosystem pollution. Various groups of contaminants, including organic ones, can be measured in environmental samples. Polycyclic aromatic hydrocarbons (PAHs) have not yet been determined by the moss bag technique. This technique uses several moss species simultaneously in urban areas to select the best biomonitoring of these compounds, which are dangerous to humans and the environment. In this research, a gas chromatography coupled with mass spectrometry was used for the determination of selected PAHs in three species of mosses: Pleurozium schreberi, Sphagnum fallax and Dicranum polysetum (active biomonitoring) and for comparison using an air filter reference method for atmospheric aerosol monitoring. The chlorophyll fluorescence of photosystem II (PSII) was also measured to assess changes in moss viability during the study. As a result of the study, the selective accumulation of selected PAHs by mosses was found, with Pleurozium schreberi being the best bioindicator—9 out of 13 PAHs compounds were determined in this species. The photosynthetic yield of photosystem (II) decreased by 81% during the exposure time. The relationship between PAHs concentrations in mosses and the total suspended particles (TSP) on the filter indicated the possibility of using this bioindicator to trace PAHs in urban areas and to apply the moss bag technique as a method supporting classical instrumental air monitoring.
SnO2 Quantum Dots Distributed along V2O5 Nanobelts for Utilization as a High-Capacity Storage Hybrid Material in Li-Ion Batteries
Authors: Reddy I. Neelakanta , Akkinepally Bhargav , Manjunath Venkatesu , Neelima Gaddam , Reddy Mogalahalli V. , Shim Jaesool
Published: December 2021

In this study, the facile synthesis of SnO2 quantum dot (QD)-garnished V2O5 nanobelts exhibiting significantly enhanced reversible capacity and outstanding cyclic stability for Li+ storage was achieved. Electrochemical impedance analysis revealed strong charge transfer kinetics related to that of V2O5 nanobelts. The SnO2 QD-garnished V2O5 nanobelts exhibited the highest discharge capacity of ca. 760 mAhg−1 at a density of 441 mAg−1 between the voltage ranges of 0.0 to 3.0 V, while the pristine V2O5 nanobelts samples recorded a discharge capacity of ca. 403 mAhg−1. The high capacity of QD-garnished nanobelts was achieved as an outcome of their huge surface area of 50.49 m2g−1 and improved electronic conductivity. Therefore, the as-presented SnO2 QD-garnished V2O5 nanobelts synthesis strategy could produce an ideal material for application in high-performance Li-ion batteries.
Modification of Alginates to Modulate Their Physic-Chemical Properties and Obtain Biomaterials with Different Functional Properties
Authors: Rosiak Piotr , Latanska Ilona , Paul Paulina , Sujka Witold , Kolesinska Beata
Published: December 2021

Modified alginates have a wide range of applications, including in the manufacture of dressings and scaffolds used for regenerative medicine, in systems for selective drug delivery, and as hydrogel materials. This literature review discusses the methods used to modify alginates and obtain materials with new or improved functional properties. It discusses the diverse biological and functional activity of alginates. It presents methods of modification that utilize both natural and synthetic peptides, and describes their influence on the biological properties of the alginates. The success of functionalization depends on the reaction conditions being sufficient to guarantee the desired transformations and provide modified alginates with new desirable properties, but mild enough to prevent degradation of the alginates. This review is a literature description of efficient methods of alginate functionalization using biologically active ligands. Particular attention was paid to methods of alginate functionalization with peptides, because the combination of the properties of alginates and peptides leads to the obtaining of conjugates with properties resulting from both components as well as a completely new, different functionality.
Preliminary Study of New Gallium-68 Radiolabeled Peptide Targeting NRP-1 to Detect Brain Metastases by Positron Emission Tomography
Authors: Moussaron Albert , Jouan-Hureaux Valérie , Collet Charlotte , Pierson Julien , Thomas Noémie , Choulier Laurence , Veran Nicolas , Doyen Matthieu , Arnoux Philippe , Maskali Fatiha , Dumas Dominique , Acherar Samir , Barberi-Heyob Muriel , Frochot Céline
Published: December 2021

Due to their very poor prognosis and a fatal outcome, secondary brain tumors are one of the biggest challenges in oncology today. From the point of view of the early diagnosis of these brain micro- and macro-tumors, the sensitivity and specificity of the diagnostic tools constitute an obstacle. Molecular imaging, such as Positron Emission Tomography (PET), is a promising technique but remains limited in the search for cerebral localizations, given the commercially available radiotracers. Indeed, the [18F]FDG PET remains constrained by the physiological fixation of the cerebral cortex, which hinders the visualization of cerebral metastases. Tumor angiogenesis is recognized as a crucial phenomenon in the progression of malignant tumors and is correlated with overexpression of the neuropilin-1 (NRP-1) receptor. Here, we describe the synthesis and the photophysical properties of the new gallium-68 radiolabeled peptide to target NRP-1. The KDKPPR peptide was coupled with gallium-68 anchored into a bifunctional NODAGA chelating agent, as well as Cy5 for fluorescence detection. The Cy5 absorbance spectra did not change, whereas the molar extinction coefficient (ε) decreased drastically. An enhancement of the fluorescence quantum yield (φF) could be observed due to the better water solubility of Cy5. [68Ga]Ga-NODAGA-K(Cy5)DKPPR was radiosynthesized efficiently, presented hydrophilic properties (log D = −1.86), and had high in vitro stability (>120 min). The molecular affinity and the cytotoxicity of this new chelated radiotracer were evaluated in vitro on endothelial cells (HUVEC) and MDA-MB-231 cancer cells (hormone-independent and triple-negative line) and in vivo on a brain model of metastasis in a nude rat using the MDA-MB-231 cell line. No in vitro toxicity has been observed. The in vivo preliminary experiments showed promising results, with a high contrast between the healthy brain and metastatic foci for [68Ga]Ga-NODAGA-K(Cy5)DKPPR.
Bifunctional 3-Hydroxy-4-Pyridinones as Potential Selective Iron(III) Chelators: Solution Studies and Comparison with Other Metals of Biological and Environmental Relevance
Authors: Irto Anna , Cardiano Paola , Chand Karam , Cigala Rosalia Maria , Crea Francesco , De Stefano Concetta , Santos Maria Amélia
Published: December 2021

The binding ability of five bifunctional 3-hydroxy-4-pyridinones towards Cu2+ and Fe3+ was studied by means of potentiometric and UV–Vis spectrophotometric measurements carried out at I = 0.15 mol L−1 in NaCl(aq),T = 298.15 K and 310.15 K. The data treatments allowed us to determine speciation schemes featured by metal-ligand species with different stoichiometry and stability, owing to the various functional groups present in the 3-hydroxy-4-pyridinones structures, which could potentially participate in the metal complexation, and in the Cu2+ and Fe3+ behaviour in aqueous solution. Furthermore, the sequestering ability and metal chelating affinity of the ligands were investigated by the determination of pL0.5 and pM parameters at different pH conditions. Finally, a comparison between the Cu2+ and Fe3+/3-hydroxy-4-pyridinones data herein presented with those already reported in the literature on the interaction of Zn2+ and Al3+ with the same ligands showed that, from the thermodynamic point of view, the 3-hydroxy-4-pyridinones are particularly selective towards Fe3+ and could therefore be considered promising iron-chelating agents, also avoiding the possibility of competition, and eventually the depletion, of essential metal cations of biological and environmental relevance, such as Cu2+ and Zn2+.
Volatolomics of Three South African Helichrysum Species Grown in Pot under Protected Environment
Authors: Najar Basma , Pieracci Ylenia , Cervelli Claudio , Flamini Guido , Pistelli Luisa
Published: December 2021

Helichrysum decorum DC, Helichrysum lepidissimum S. Moore, and Helichrysum umbraculigerum are three species traditionally used in the South African medicine. The present work deals with the investigation of the spontaneous emission and the essential oils obtained from these plants cultivated in open field under uniform conditions. Fractions of the volatile organic compounds of the three species were rich in monoterpene hydrocarbons, representing more than 70% of the total composition. Pinene isomers were the most representative compounds: β-pinene in H. decorum (53.0%), and α-pinene in H. lepidissimum (67.9%) and H. umbraculigerum (54.8%). These latter two species evidenced an important amount of sesquiterpene hydrocarbons (SH) especially represented by γ-curcumene (H. lepidissimum) and α- and β-selinene (H. umbraculigerum). On the contrary, in the EOs, sesquiterpenes compounds prevailed, representing more than 64% of the identified fraction to reach more than 82 and 87% in H. umbraculigerum and H. lepidissimum, respectively. Although the chemical classes and their relative abundances were comparable among the three species, the individual compounds of EOs showed large differences. In fact, caryophyllene oxide (26.7%) and γ-curcumene (17.4%) were the main constituents in H. decorum, and H. lepidissimum respectively, while neo-intermedeol (11.2%) and viridiflorol (10.6%) characterized H. umbraculigerum.
EMI Shielding Nanocomposite Laminates with High Temperature Resistance, Hydrophobicity and Anticorrosion Properties
Authors: Wu Shaojun , Zhao Zhiyong , Hou Hongliang , Xue Xiang
Published: December 2021

High-performance multifunctional EMI shielding composite fabricated by low-cost method is increasingly required. Herein, novel EMI shielding nanocomposite laminates, consisting of composite prepreg of carbon fiber/epoxy resin/carbon nanotube film, were manufactured by facile electric heating of carbon nanotube film. The results indicated that composite with excellent specific shielding effectiveness of 0.07 dB/μm, 47 dB cm3/g and metamaterial properties can be designed by composite prepreg, and the primary shielding mechanism of it was reflection loss, along with interface polarization loss and conductive loss, which was superior to lots of shielding materials including carbon nanotube-based, carbon black-based, carbon nanofiber-based and graphene-based materials reported previously. Meanwhile, highly required excellent properties, including the thermostability with initial decomposition temperature up to 300 °C, hydrophobicity over contact angle of 115°, corrosion resistance of the composite with metal-free modification, and function as structural laminate compared with previous studies were demonstrated, which suggested tremendous potentials of the multifunctional EMI shielding composites in harsh environment.
Exposure to 3′Sialyllactose-Poor Milk during Lactation Impairs Cognitive Capabilities in Adulthood
Authors: Pisa Edoardo , Martire Alberto , Chiodi Valentina , Traversa Alice , Caputo Viviana , Hauser Jonas , Macrì Simone
Published: December 2021

Breast milk exerts pivotal regulatory functions early in development whereby it contributes to the maturation of brain and associated cognitive functions. However, the specific components of maternal milk mediating this process have remained elusive. Sialylated human milk oligosaccharides (HMOs) represent likely candidates since they constitute the principal neonatal dietary source of sialic acid, which is crucial for brain development and neuronal patterning. We hypothesize that the selective neonatal lactational deprivation of a specific sialylated HMOs, sialyl(alpha2,3)lactose (3′SL), may impair cognitive capabilities (attention, cognitive flexibility, and memory) in adulthood in a preclinical model. To operationalize this hypothesis, we cross-fostered wild-type (WT) mouse pups to B6.129-St3gal4tm1.1Jxm/J dams, knock-out (KO) for the gene synthesizing 3′SL, thereby providing milk with approximately 80% 3′SL content reduction. We thus exposed lactating WT pups to a selective reduction of 3′SL and investigated multiple cognitive domains (including memory and attention) in adulthood. Furthermore, to account for the underlying electrophysiological correlates, we investigated hippocampal long-term potentiation (LTP). Neonatal access to 3′SL-poor milk resulted in decreased attention, spatial and working memory, and altered LTP compared to the control group. These results support the hypothesis that early-life dietary sialylated HMOs exert a long-lasting role in the development of cognitive functions.
Blueberry Counteracts Prediabetes in a Hypercaloric Diet-Induced Rat Model and Rescues Hepatic Mitochondrial Bioenergetics
Authors: Nunes Sara , Viana Sofia D. , Preguiça Inês , Alves André , Fernandes Rosa , Teodoro João S. , Matos Patrícia , Figueirinha Artur , Salgueiro Lígia , André Alexandra , Silva Sara , Jarak Ivana , Carvalho Rui A. , Cavadas Cláudia , Rolo Anabela P. , Palmeira Carlos M. , Pintado Maria M. , Reis Flávio
Published: December 2021

The paramount importance of a healthy diet in the prevention of type 2 diabetes is now well recognized. Blueberries (BBs) have been described as attractive functional fruits for this purpose. This study aimed to elucidate the cellular and molecular mechanisms pertaining to the protective impact of blueberry juice (BJ) on prediabetes. Using a hypercaloric diet-induced prediabetic rat model, we evaluated the effects of BJ on glucose, insulin, and lipid profiles; gut microbiota composition; intestinal barrier integrity; and metabolic endotoxemia, as well as on hepatic metabolic surrogates, including several related to mitochondria bioenergetics. BJ supplementation for 14 weeks counteracted diet-evoked metabolic deregulation, improving glucose tolerance, insulin sensitivity, and hypertriglyceridemia, along with systemic and hepatic antioxidant properties, without a significant impact on the gut microbiota composition and related mechanisms. In addition, BJ treatment effectively alleviated hepatic steatosis and mitochondrial dysfunction observed in the prediabetic animals, as suggested by the amelioration of bioenergetics parameters and key targets of inflammation, insulin signaling, ketogenesis, and fatty acids oxidation. In conclusion, the beneficial metabolic impact of BJ in prediabetes may be mainly explained by the rescue of hepatic mitochondrial bioenergetics. These findings pave the way to support the use of BJ in prediabetes to prevent diabetes and its complications.
Dietary Changes and Anxiety during the Coronavirus Pandemic: Differences between the Sexes
Authors: Boaz Mona , Navarro Daniela Abigail , Raz Olga , Kaufman-Shriqui Vered
Published: December 2021

The SARS-CoV-2 (COVID-19) pandemic has been associated with both increased anxiety, deterioration in diet and weight gain. These associations may differ by sex. The present report examines differences by sex in diet quality in order to determine whether associations between diet and psychological stress during the initial phase of the COVID-19 pandemic differed by sex. This online study is available internationally in seven languages. The Mediterranean Diet Score was used to measure diet quality, while the General Anxiety Disorder 7-point scale (GAD-7) was used to measure anxiety. Findings were compared by self-reported sex (male vs. female). A total of 3797 respondents provided informed consent and met eligibility criteria, of whom 526 women were omitted due to being pregnant or six months or less post-partum, or due to reproductive status not being reported. Thus, 3271 individuals are included in the present report, of whom 71.2% were women. The median age of women was 30 (interquartile range (IQR) = 16) years vs. 31 (IQR = 19) years, p = 0.079. The median diet quality score was 9 (IQ = 3) in both women and men (p = 0.75). Despite the overall similarity in diet score, several components of the score differed significantly by sex. Women reported consuming significantly more olive oil, daily servings of vegetables, and weekly servings of sweet baked goods. Men reported consuming significantly more sweetened/carbonated drinks, red meat, alcohol, legumes, and hummus/tahini. Women reported a GAD-7 score of 6 (IQR = 8), while men reported 3 (6), p < 0.001. An inverse association was detected between the Mediterranean diet score and the GAD-7 score in both women (rho = −0.166, p < 0.001) and men (rho = −0.154, p < 0.001), and the correlation coefficients did not differ by sex (p = 0.76). Mediterranean diet score and age both reduced the odds of elevated anxiety (GAD-7 ≥ 10), while female sex, deterioration of diet quality during the outbreak, unemployment, and completing the survey in English increased the odds of this outcome. During the COVID-19 lockdowns, overall diet quality did not differ by sex; however, some differences by sex in components of the total score were detected. Moderate to severe anxiety was positively associated with female sex and poorer diet quality even after controlling for age, employment status, and the language in which the survey was performed.
Nutritional Content of Sliced Bread Available in Quebec, Canada: Focus on Sodium and Fibre Content
Authors: Le Bouthillier Marie , Perron Julie , Pomerleau Sonia , Gagnon Pierre , Labonté Marie-Ève , Plante Céline , Guével Marc-Henri , Provencher Véronique
Published: December 2021

Bread is a highly consumed food and an important source of nutrients in the diet of Canadians, underlining the need to improve its nutritional quality. The Food Quality Observatory (Observatory) aimed to evaluate the nutritional value of the sliced bread products available in Quebec (Canada), according to their grain type and main flour. Analyses included comparing the bread’s sodium content to Health Canada’s daily values (DV) and sodium voluntary targets, comparing the bread’s fibre content thresholds with the source of fibre mentioned, and assessing whether the main flour was associated with the nutrient content. The nutritional values of 294 sliced breads available in Quebec were merged with sales data (from October 2016 to October 2017), with 262 products successfully cross-referenced. The results showed that 64% of the breads purchased were ‘low’ in fibre (i.e., below 2 g per two slices), while 47% were ‘high’ in sodium (i.e., above 15% DV per two slices). Attention should be paid to 100% refined grain bread and to bread with refined flour as the main flour, since they are great sellers, while showing a less favourable nutrient content. This study shows that there is room for improvement in the nutritional content of Quebec’s bread offer, particularly regarding sodium and fibre content.
Palatable Flavoured Fluids without Carbohydrates and Electrolytes Do Not Enhance Voluntary Fluid Consumption in Male Collegiate Basketball Players in the Heat
Authors: Taim Bernadette Cherianne , Suppiah Haresh T. , Wee Jericho , Lee Marcus , Lee Jason K. W. , Chia Michael
Published: December 2021

Using palatable fluids to enhance drinking in athletes who display insufficient compensatory hydration behaviour may mitigate the risks of hypohydration and performance deficits. However, it is unclear whether flavour can independently enhance fluid consumption. This study examined the effects of a colourless, artificially sweetened flavoured water (FW), without carbohydrates and with negligible amounts of sodium, compared to plain water (W) on fluid consumption in male collegiate basketball players in a practical game setting. Eighteen male basketball players (age 23.1 ± 1.3 years) played a 3v3 basketball small-sided game. The players were randomly assigned to consume either FW or W. Pre-game urine-specific gravity, fluid consumption, body mass, and hedonic taste perceptions were assessed. Basketball performance was analysed through notational analysis. Ratings of perceived exertion and thirst were recorded at pre-, post-game, and at each rest period. Heart rate was recorded throughout the gameplay. Despite significantly higher hedonic ratings for FW than W (6.78 ± 0.83 vs. 5.56 ± 1.33, p = 0.033, d = 1.36), there were no significant differences in fluid consumption (1083 ± 32 mL vs. 1421 ± 403 mL, p = 0.068, d = 0.92). Our result highlighted that using palatable fluids as a strategy to increase fluid consumption during high-intensity gameplay in the heat may not be effective if used without carbohydrates and electrolytes. Practitioners could consider both fluid palatability and composition in establishing a hydration plan for athletes.