bluuebunny/crossref_metadata_2025 huggingface dataset:
Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides
Authors: Frontera Antonio
Published: July 2020

Noble gas (or aerogen) bond (NgB) can be outlined as the attractive interaction between an electron-rich atom or group of atoms and any element of Group-18 acting as an electron acceptor. The IUPAC already recommended systematic nomenclature for the interactions of groups 17 and 16 (halogen and chalcogen bonds, respectively). Investigations dealing with noncovalent interactions involving main group elements (acting as Lewis acids) have rapidly grown in recent years. They are becoming acting players in essential fields such as crystal engineering, supramolecular chemistry, and catalysis. For obvious reasons, the works devoted to the study of noncovalent Ng-bonding interactions are significantly less abundant than halogen, chalcogen, pnictogen, and tetrel bonding. Nevertheless, in this short review, relevant theoretical and experimental investigations on noncovalent interactions involving Xenon are emphasized. Several theoretical works have described the physical nature of NgB and their interplay with other noncovalent interactions, which are discussed herein. Moreover, exploring the Cambridge Structural Database (CSD) and Inorganic Crystal Structure Database (ICSD), it is demonstrated that NgB interactions are crucial in governing the X-ray packing of xenon derivatives. Concretely, special attention is given to xenon fluorides and xenon oxides, since they exhibit a strong tendency to establish NgBs.
Investigation of Organic Acids in Saffron Stigmas (Crocus sativus L.) Extract by Derivatization Method and Determination by GC/MS
Authors: Jarukas Laurynas , Mykhailenko Olga , Baranauskaite Juste , Marksa Mindaugas , Ivanauskas Liudas
Published: July 2020

The beneficial health properties of organic acids make them target compounds in multiple studies. This is the reason why developing a simple and sensitive determination and investigation method of organic acids is a priority. In this study, an effective method has been established for the determination of organic (lactic, glycolic, and malic) acids in saffron stigmas. N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide (MTBSTFA) was used as a derivatization reagent in gas chromatography combined with mass spectrometric detection (GC/MS). The saffron stigmas extract was evaporated to dryness with a stream of nitrogen gas. The derivatization procedure: 0.1 g of dried extract was diluted into 0.1 mL of tetrahydrofuran, then 0.1 mL MTBSTFA was orderly and successively added into a vial. Two different techniques were used to obtain the highest amount of organic acid derivatives from saffron stigmas. To the best of our knowledge, this is the first report of the quantitative and qualitative GC/MS detection of organic acids in saffron stigmas using MTBSTFA reagent, also comparing different derivatization conditions, such as time, temperature and the effect of reagent amount on derivatization process. The identification of these derivatives was performed via GC-electron impact ionization mass spectrometry in positive-ion detection mode. Under optimal conditions, excellent linearity for all organic acids was obtained with determination coefficients of R2 > 0.9955. The detection limits (LODs) and quantitation limits (LOQs) ranged from 0.317 to 0.410 µg/mL and 0.085 to 1.53 µg/mL, respectively. The results showed that the highest yield of organic acids was conducted by using 0.1 mL of MTBSTFA and derivatization method with a conventional heating process at 130 °C for 90 min. This method has been successfully applied to the quantitative analysis of organic acids in saffron stigmas.
l-Malate (−2) Protonation State is Required for Efficient Decarboxylation to l-Lactate by the Malolactic Enzyme of Oenococcus oeni
Authors: Acevedo Waldo , Cañón Pablo , Gómez-Alvear Felipe , Huerta Jaime , Aguayo Daniel , Agosin Eduardo
Published: July 2020

Malolactic fermentation (MLF) is responsible for the decarboxylation of l-malic into lactic acid in most red wines and some white wines. It reduces the acidity of wine, improves flavor complexity and microbiological stability. Despite its industrial interest, the MLF mechanism is not fully understood. The objective of this study was to provide new insights into the role of pH on the binding of malic acid to the malolactic enzyme (MLE) of Oenococcus oeni. To this end, sequence similarity networks and phylogenetic analysis were used to generate an MLE homology model, which was further refined by molecular dynamics simulations. The resulting model, together with quantum polarized ligand docking (QPLD), was used to describe the MLE binding pocket and pose of l-malic acid (MAL) and its l-malate (−1) and (−2) protonation states (MAL− and MAL2−, respectively). MAL2− has the lowest ∆Gbinding, followed by MAL− and MAL, with values of −23.8, −19.6, and −14.6 kJ/mol, respectively, consistent with those obtained by isothermal calorimetry thermodynamic (ITC) assays. Furthermore, molecular dynamics and MM/GBSA results suggest that only MAL2− displays an extended open conformation at the binding pocket, satisfying the geometrical requirements for Mn2+ coordination, a critical component of MLE activity. These results are consistent with the intracellular pH conditions of O. oeni cells—ranging from pH 5.8 to 6.1—where the enzymatic decarboxylation of malate occurs.
Determination of Cadmium (II) in Aqueous Solutions by In Situ MID-FTIR-PLS Analysis Using a Polymer Inclusion Membrane-Based Sensor: First Considerations
Authors: González-Albarrán René , de Gyves Josefina , Rodríguez de San Miguel Eduardo
Published: July 2020

Environmental monitoring is one of the most dynamically developing branches of chemical analysis. In this area, the use of multidimensional techniques and methods is encouraged to allow reliable determinations of metal ions with portable equipment for in-field applications. In this regard, this study presents, for the first time, the capabilities of a polymer inclusion membrane (PIM) sensor to perform cadmium (II) determination in aqueous solutions by in situ visible (VIS) and Mid- Fourier transform infrared spectroscopy (MID-FTIR) analyses of the polymeric films, using a partial least squares (PLS) chemometric approach. The influence of pH and metal content on cadmium (II) extraction, the characterization of its extraction in terms of the adsorption isotherm, enrichment factor and extraction equilibrium were studied. The PLS chemometric algorithm was applied to the spectral data to establish the relationship between cadmium (II) content in the membrane and the absorption spectra. Furthermore, the developed MID-FTIR method was validated through the determination of the figures of merit (accuracy, linearity, sensitivity, analytical sensitivity, minimum discernible concentration difference, mean selectivity, and limits of detection and quantitation). Results showed reliable calibration curves denoting systems’ potentiality. Comparable results were obtained in the analysis of real samples (tap, bottle, and pier water) between the new MID-FTIR-PLS PIM based-sensor and F-AAS.
Pre-Concentration and Analysis of Mycotoxins in Food Samples by Capillary Electrophoresis
Authors: Colombo Raffaella , Papetti Adele
Published: July 2020

Mycotoxins are considered one of the most dangerous agricultural and food contaminants. They are toxic and the development of rapid and sensitive analytical methods to detect and quantify them is a very important issue in the context of food safety and animal/human health. The need to detect mycotoxins at trace levels and to simultaneously analyze many different mycotoxin types became mandatory to protect public health. In fact, European Commission regulations specified both their limits in foodstuffs and official sample preparation protocols in addition to analytical methods to verify their presence. Capillary Electrophoresis (CE) includes different separation modes, allowing many versatile applications in food analysis and safety. In the context of mycotoxins, recent advances to improve CE sensitivity, particularly pre-concentration techniques or miniaturized systems, deserve remarkable attention, as they provide an interesting approach in the analysis of such contaminants in complex food matrices. This review summarizes the applications of CE combined with different pre-concentration approaches, which have been proposed in the literature (mainly) in the last ten years. A section is also dedicated to recent microchip–CE devices since they represent the most promising CE mode for this application.
3D Bioprinted Osteogenic Tissue Models for In Vitro Drug Screening
Authors: Breathwaite Erick , Weaver Jessica , Odanga Justin , dela Pena-Ponce Myra , Lee Jung Bok
Published: July 2020

Metabolic bone disease affects hundreds of millions of people worldwide, and as a result, in vitro models of bone tissue have become essential tools to help analyze bone pathogenesis, develop drug screening, and test potential therapeutic strategies. Drugs that either promote or impair bone formation are in high demand for the treatment of metabolic bone diseases. These drugs work by targeting numerous signaling pathways responsible for regulating osteogenesis such as Hedgehog, Wnt/β-catenin, and PI3K-AKT. In this study, differentiated bone marrow-derived mesenchymal stem cell (BM-MSC) scaffold-free 3D bioprinted constructs and 2D monolayer cultures were utilized to screen four drugs predicted to either promote (Icariin and Purmorphamine) or impair osteogenesis (PD98059 and U0126). Osteogenic differentiation capacity was analyzed over a four week culture period by evaluating mineralization, alkaline phosphatase (ALP) activity, and osteogenesis related gene expression. Responses to drug treatment were observed in both 3D differentiated constructs and 2D monolayer cultures. After four weeks in culture, 3D differentiated constructs and 2D monolayer cultures treated with Icariin or Purmorphamine showed increased mineralization, ALP activity, and the gene expression of bone formation markers (BGLAP, SSP1, and COL1A1), signaling molecules (MAPK1, WNT1, and AKT1), and transcription factors (RUNX2 and GLI1) that regulate osteogenic differentiation relative to untreated. 3D differentiated constructs and 2D monolayer cultures treated with PD98059 or U0126 showed decreased mineralization, ALP activity, and the expression of the aforementioned genes BGLAP, SPP1, COL1A1, MAPK1, AKT1, RUNX2, and GLI1 relative to untreated. Differences in ALP activity and osteogenesis related gene expression relative to untreated cells cultured in a 2D monolayer were greater in 3D constructs compared to 2D monolayer cultures. These findings suggest that our bioprinted bone model system offers a more sensitive, biologically relevant drug screening platform than traditional 2D monolayer in vitro testing platforms.
Bioactive Peptides and Dietary Polyphenols: Two Sides of the Same Coin
Authors: Pérez-Gregorio Rosa , Soares Susana , Mateus Nuno , de Freitas Victor
Published: July 2020

The call for health-promoting nutraceuticals and functional foods containing bioactive compounds is growing. Among the great diversity of functional phytochemicals, polyphenols and, more recently, bioactive peptides have stood out as functional compounds. The amount of an ingested nutrient able to reach the bloodstream and exert the biological activity is a critical factor, and is affected by several factors, such as food components and food processing. This can lead to unclaimed interactions and/or reactions between bioactive compounds, which is particularly important for these bioactive compounds, since some polyphenols are widely known for their ability to interact and/or precipitate proteins/peptides. This review focuses on this important topic, addressing how these interactions could affect molecules digestion, absorption, metabolism and (biological)function. At the end, it is evidenced that further research is needed to understand the true effect of polyphenol-bioactive peptide interactions on overall health outcomes.
Corroles and Hexaphyrins: Synthesis and Application in Cancer Photodynamic Therapy
Authors: Lopes Susana M. M. , Pineiro Marta , Pinho e Melo Teresa M. V. D.
Published: July 2020

Corroles and hexaphyrins are porphyrinoids with great potential for diverse applications. Like porphyrins, many of their applications are based on their unique capability to interact with light, i.e., based on their photophysical properties. Corroles have intense absorptions in the low-energy region of the uv-vis, while hexaphyrins have the capability to absorb light in the near-infrared (NIR) region, presenting photophysical features which are complementary to those of porphyrins. Despite the increasing interest in corroles and hexaphyrins in recent years, the full potential of both classes of compounds, regarding biological applications, has been hampered by their challenging synthesis. Herein, recent developments in the synthesis of corroles and hexaphyrins are reviewed, highlighting their potential application in photodynamic therapy.
Mosquitocidal and Anti-Inflammatory Properties of The Essential Oils Obtained from Monoecious, Male, and Female Inflorescences of Hemp (Cannabis sativa L.) and Their Encapsulation in Nanoemulsions
Authors: Rossi Paolo , Cappelli Alessia , Marinelli Oliviero , Valzano Matteo , Pavoni Lucia , Bonacucina Giulia , Petrelli Riccardo , Pompei Pierluigi , Mazzara Eugenia , Ricci Irene , Maggi Filippo , Nabissi Massimo
Published: July 2020

Among the various innovative products obtainable from hemp (Cannabis sativa L.) waste biomass originating from different industrial processes, the essential oil (EO) deserves special attention in order to understand its possible application in different fields, such as cosmetics, pharmaceuticals, and botanical insecticides. For the purpose, in the present work, we studied the chemical composition of EOs obtained from different hemp varieties, namely Felina 32 and Carmagnola Selezionata (CS) using monoecious, male, and female inflorescences, and we evaluated their mosquitocidal activities on larvae and pupae of two main malaria vectors, Anopheles gambiae and An. stephensi. Then, in order to evaluate the safe use of hemp EOs for operators, the potential pro- or anti-inflammatory effect of hemp EOs together with their toxicological profile were determined on dermal fibroblasts and keratinocytes. Given the promising results obtained by insecticidal and anti-inflammatory studies, a preliminary evaluation of EOs encapsulation into nanoemulsions (NEs) has been performed with the aim to develop a formulation able to improve their poor physicochemical stability. Felina 32 and CS inflorescences provided EOs with an interesting chemical profile, with monoterpene and sesquiterpene hydrocarbons as the major components. This study highlighted the potential application of male inflorescences, which are usually discharged during hemp product processing. These EOs could be exploited as potential sustainable and eco-friendly insecticides, given their capability to be toxic against mosquitoes and the possibility to use them to prepare stable and safe formulations. The LC50 values found in this study (<80 ppm) are lower, on average, than those of many plant EOs, with the advantage of using an industrial waste product. From MTT assay and gene and protein expression analysis, EOs showed no cytotoxicity at the appropriate doses and exerted an anti-inflammatory effect on the human cell lines tested. These findings encourage further applied research on hemp EOs in order support their industrial exploitation.
Anti-Apoptotic Effects of Carotenoids in Neurodegeneration
Authors: Park Han-A , Hayden Mary Margaret , Bannerman Sydni , Jansen Joseph , Crowe-White Kristi M.
Published: July 2020

Apoptosis, programmed cell death type I, is a critical part of neurodegeneration in cerebral ischemia, Parkinson’s, and Alzheimer’s disease. Apoptosis begins with activation of pro-death proteins Bax and Bak, release of cytochrome c and activation of caspases, loss of membrane integrity of intracellular organelles, and ultimately cell death. Approaches that block apoptotic pathways may prevent or delay neurodegenerative processes. Carotenoids are a group of pigments found in fruits, vegetables, and seaweeds that possess antioxidant properties. Over the last several decades, an increasing number of studies have demonstrated a protective role of carotenoids in neurodegenerative disease. In this review, we describe functions of commonly consumed carotenoids including lycopene, β-carotene, lutein, astaxanthin, and fucoxanthin and their roles in neurodegenerative disease models. We also discuss the underlying cellular mechanisms of carotenoid-mediated neuroprotection, including their antioxidant properties, role as signaling molecules, and as gene regulators that alleviate apoptosis-associated brain cell death.
A Flavone-Based Solvatochromic Probe with A Low Expected Perturbation Impact on the Membrane Physical State
Authors: Concilio Simona , Di Martino Miriam , Nardiello Anna Maria , Panunzi Barbara , Sessa Lucia , Miele Ylenia , Rossi Federico , Piotto Stefano
Published: July 2020

The study of the cell membrane is an ambitious and arduous objective since its physical state is regulated by a series of processes that guarantee its regular functionality. Among the different methods of analysis, fluorescence spectroscopy is a technique of election, non-invasive, and easy to use. Besides, molecular dynamics analysis (MD) on model membranes provides useful information on the possibility of using a new probe, following its positioning in the membrane, and evaluating the possible perturbation of the double layer. In this work, we report the rational design and the synthesis of a new fluorescent solvatochromic probe and its characterization in model membranes. The probe consists of a fluorescent aromatic nucleus of a 3-hydroxyflavone moiety, provided with a saturated chain of 18 carbon atoms and a zwitterionic head so to facilitate the anchoring to the polar heads of the lipid bilayer and avoid the complete internalization. It was possible to study the behavior of the probe in GUV model membranes by MD analysis and fluorescence microscopy, demonstrating that the new probe can efficiently be incorporated in the lipid bilayer, and give a color response, thanks to is solvatochromic properties. Moreover, MD simulation of the probe in the membrane supports the hypothesis of a reduced perturbation of the membrane physical state.
Structural and Conformational Aspects in the Chemistry of Heterocycles
Authors: Shainyan Bagrat A.
Published: July 2020

Heterocyclic compounds represent more than half of all known organic compounds, so the growing interest in this field of chemistry is not surprising [...]
Synthesis of Thiol Derivatives of Biological Active Compounds for Nanotechnology Application
Authors: Sidoryk Katarzyna , Michalak Olga , Kubiszewski Marek , Leś Andrzej , Cybulski Marcin , Stolarczyk Elżbieta U. , Doubsky Jan
Published: August 2020

An efficient method of thiol group introduction to the structure of common natural products and synthetic active compounds with recognized biological efficacy such genistein (1), 5,11-dimethyl-5H-indolo[2,3-b]quinolin (2), capecitabine (3), diosgenin (4), tigogenin (5), flumethasone (6), fluticasone propionate (7), ursolic acid methyl ester (8), and β-sitosterol (9) was developed. In most cases, the desired compounds were obtained easily via two-step processes involving esterification reaction employing S-trityl protected thioacetic acid and the corresponding hydoxy-derivative, followed by removal of the trityl-protecting group to obtain the final compounds. The results of our preliminary experiments forced us to change the strategy in the case of genistein (1), and the derivatization of diosgenin (4), tigogenin (5), and capecitabine (3) resulted in obtaining different compounds from those designed. Nevertheless, in all above cases we were able to obtain thiol-containing derivatives of selected biological active compounds. Moreover, a modelling study for the two-step thiolation of genistein and some of its derivatives was accomplished using the density functional theory (B3LP). A hypothesis on a possible reason for the unsuccessful deprotection of the thiolated genistein is also presented based on the semiempirical (PM7) calculations. The developed methodology gives access to new sulphur derivatives, which might find a potential therapeutic benefit.
Selective Hydrolysis of Transferrin Promoted by Zr-Substituted Polyoxometalates
Authors: Van Rompuy Laura S. , Savić Nada D. , Rodriguez Alvaro , Parac-Vogt Tatjana N.
Published: August 2020

The hydrolysis of the iron-binding blood plasma glycoprotein transferrin (Tf) has been examined at pH = 7.4 in the presence of a series of Zr-substituted polyoxometalates (Zr-POMs) including Keggin (Et2NH2)10[Zr(PW11O39)2]∙7H2O (Zr-K 1:2), (Et2NH2)8[{α-PW11O39Zr-(μ-OH) (H2O)}2]∙7H2O (Zr-K 2:2), Wells-Dawson K15H[Zr(α2-P2W17O61)2]·25H2O (Zr-WD 1:2), Na14[Zr4(α-P2W16O59)2(μ3-O)2(μ-OH)2(H2O)4]·57H2O (Zr-WD 4:2) and Lindqvist (Me4N)2[ZrW5O18(H2O)3] (Zr-L 1:1), (nBu4N)6[(ZrW5O18(μ–OH))2]∙2H2O (Zr-L 2:2)) type POMs. Incubation of transferrin with Zr-POMs resulted in formation of 13 polypeptide fragments that were observed on sodium dodecyl sulfate poly(acrylamide) gel electrophoresis (SDS-PAGE), but the hydrolysis efficiency varied depending on the nature of Zr-POMs. Molecular interactions between Zr-POMs and transferrin were investigated by using a range of complementary techniques such as tryptophan fluorescence, circular dichroism (CD), 31P-NMR spectroscopy, in order to gain better understanding of different efficiency of investigated Zr-POMs. A tryptophan fluorescence quenching study revealed that the most reactive Zr-WD species show the strongest interaction toward transferrin. The CD results demonstrated that interaction of Zr-POMs and transferrin in buffer solution result in significant secondary structure changes. The speciation of Zr-POMs has been followed by 31P-NMR spectroscopy in the presence and absence of transferrin, providing insight into stability of the catalysts under reaction condition.
Impact of Cross-Coupling Reactions in Drug Discovery and Development
Authors: Buskes Melissa J. , Blanco Maria-Jesus
Published: August 2020

Cross-coupling reactions have played a critical role enabling the rapid expansion of structure–activity relationships (SAR) during the drug discovery phase to identify a clinical candidate and facilitate subsequent drug development processes. The reliability and flexibility of this methodology have attracted great interest in the pharmaceutical industry, becoming one of the most used approaches from Lead Generation to Lead Optimization. In this mini-review, we present an overview of cross-coupling reaction applications to medicinal chemistry efforts, in particular the Suzuki–Miyaura and Buchwald–Hartwig cross-coupling reactions as a remarkable resource for the generation of carbon–carbon and carbon–heteroatom bonds. To further appreciate the impact of this methodology, the authors discuss some recent examples of clinical candidates that utilize key cross-coupling reactions in their large-scale synthetic process. Looking into future opportunities, the authors highlight the versatility of the cross-coupling reactions towards new chemical modalities like DNA-encoded libraries (DELs), new generation of peptides and cyclopeptides, allosteric modulators, and proteolysis targeting chimera (PROTAC) approaches.
Increased Antibacterial and Antibiofilm Properties of Silver Nanoparticles Using Silver Fluoride as Precursor
Authors: Bertoglio Federico , De Vita Lorenzo , D’Agostino Agnese , Diaz Fernandez Yuri , Falqui Andrea , Casu Alberto , Merli Daniele , Milanese Chiara , Rossi Silvia , Taglietti Angelo , Visai Livia , Pallavicini Piersandro
Published: August 2020

Silver nanoparticles were produced with AgF as the starting Ag(I) salt, with pectin as the reductant and protecting agent. While the obtained nanoparticles (pAgNP-F) have the same dimensional and physicochemical properties as those already described by us and obtained from AgNO3 and pectin (pAgNP-N), the silver nanoparticles from AgF display an increased antibacterial activity against E. coli PHL628 and Staphylococcus epidermidis RP62A (S. epidermidis RP62A), both as planktonic strains and as their biofilms with respect to pAgNP-N. In particular, a comparison of the antimicrobial and antibiofilm action of pAgNP-F has been carried out with pAgNP-N, pAgNP-N and added NaF, pure AgNO3, pure AgF, AgNO3 and added NaF and pure NaNO3 and NaF salts. By also measuring the concentration of the Ag+ cation released by pAgNP-F and pAgNP-N, we were able to unravel the separate contributions of each potential antibacterial agent, observing an evident synergy between p-AgNP and the F− anion: the F− anion increases the antibacterial power of the p-AgNP solutions even when F− is just 10 µM, a concentration at which F− alone (i.e., as its Na+ salt) is completely ineffective.
Sound Velocities of Lennard-Jones Systems Near the Liquid-Solid Phase Transition
Authors: Khrapak Sergey A.
Published: August 2020

Longitudinal and transverse sound velocities of Lennard-Jones systems are calculated at the liquid–solid coexistence using the additivity principle. The results are shown to agree well with the “exact” values obtained from their relations to excess energy and pressure. Some consequences, in particular in the context of the Lindemann’s melting rule and Stokes–Einstein relation between the self-diffusion and viscosity coefficients, are discussed. Comparison with available experimental data on the sound velocities of solid argon at melting conditions is provided.
Preparative Separation of Flavonoids from Goji Berries by Mixed-Mode Macroporous Adsorption Resins and Effect on Aβ-Expressing and Anti-Aging Genes
Authors: Liu Jianfei , Meng Jiao , Du Jinhao , Liu Xiaofeng , Pu Qiaosheng , Di Duolong , Chen Chang
Published: August 2020

Flavonoids are the main constituents of Goji berries and have good biological and pharmacological activities. The mixed-mode macroporous adsorption resins (MARs) for purification of flavonoids from Goji berries through computer-assisted calculation of the molecular size of flavonoids and the precise matching of MAR physical and chemical properties was firstly developed in the present study. Ten varieties of MARs with suitable molecular dimensions and polarities were used for investigating the adsorption/desorption behaviors of the flavonoids. Both AUKJ-1 and BWKX-1 showed higher separation efficiency than other MARs and then were mixed in different ratios to constitute a mixed-mode macroporous adsorption resin to obtain the optimal adsorption phase. Under optimal conditions, total flavonoid content of purified flavonoid (p-FLA) extract increased from 0.97% to 36.88% after one purification. The p-FLA extract from Goji berries significantly improved the expression of six genes with anti-aging effects and played an important role in aging-related Alzheimer’s disease by down-regulating Aβ expression.
Antimicrobial Mechanism of pBD2 against Staphylococcus aureus
Authors: Zhang Kun , Zhang Heng , Gao Chunyu , Chen Ruibo , Li Chunli
Published: August 2020

Antimicrobial peptides (AMPs) show high antibacterial activity against pathogens, which makes them potential new therapeutics to prevent and cure diseases. Porcine beta defensin 2 (pBD2) is a newly discovered AMP and has shown antibacterial activity against different bacterial species including multi-resistant bacteria. In this study, the functional mechanism of pBD2 antibacterial activity against Staphylococcus aureus was investigated. After S. aureus cells were incubated with different concentrations of pBD2, the morphological changes in S. aureus and locations of pBD2 were detected by electron microscopy. The differentially expressed genes (DEGs) were also analyzed. The results showed that the bacterial membranes were broken, bulging, and perforated after treatment with pBD2; pBD2 was mainly located on the membranes, and some entered the cytoplasm. Furthermore, 31 DEGs were detected and confirmed by quantitative real-time PCR (qRT-PCR). The known functional DEGs were associated with transmembrane transport, transport of inheritable information, and other metabolic processes. Our data suggest that pBD2 might have multiple modes of action, and the main mechanism by which pBD2 kills S. aureus is the destruction of the membrane and interaction with DNA. The results imply that pBD2 is an effective bactericide for S. aureus, and deserves further study as a new therapeutic substance against S. aureus.
Spin Density Topology
Authors: Bruno Giovanna , Macetti Giovanni , Lo Presti Leonardo , Gatti Carlo
Published: August 2020

Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have appeared on the electron spin density subtleties thus far. A systematic full topological analysis of this function is lacking, seemingly in contrast to the blossoming in the last 20 years of many studies on the topological features of other scalar fields of chemical interest. We aim to fill this gap by unveiling the kind of information hidden in the spin density distribution that only its topology can disclose. The significance of the spin density critical points, the 18 different ways in which they can be realized and the peculiar topological constraints on their number and kind, arising from the presence of positive and negative spin density regions, is addressed. The notion of molecular spin graphs, spin maxima (minima) joining paths, spin basins and of their valence is introduced. We show that two kinds of structures are associated with a spin–polarized molecule: the usual one, defined through the electron density gradient, and the magnetic structure, defined through the spin density gradient and composed in general by at least two independent spin graphs, related to spin density maxima and minima. Several descriptors, such as the spin polarization index, are introduced to characterize the properties of spin density critical points and basins. The study on the general features of the spin density topology is followed by the specific example of the water molecule in the 3B1 triplet state, using spin density distributions of increasing accuracy.
Efficient Removal of Bisphenol A Using Nitrogen-Doped Graphene-Like Plates from Green Petroleum Coke
Authors: Liu Zhipeng , Wang Quanyong , Zhang Bei , Wu Tao , Li Yujiang
Published: August 2020

Green petroleum coke, a form of industrial waste produced in the oil-refining process, was used to synthesize nitrogen-doped graphene-like plates (N-GLPs) together with melamine. In this study, characterization and batch experiments were performed to elucidate the interaction mechanism of N-GLPs and bisphenol A (BPA). Structural analysis of N-GLPs, including scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Brunauer-Emmett-Teller (BET), and X-ray photoelectron spectroscopy (XPS), showed an obvious graphene-like structure and successful nitrogen doping. In addition, compared with 8.0 m2/g for green petroleum coke, the BET surface area of N-GLPs markedly increased to 96.6 m2/g. The influences of various factors, including contact time, temperature, and initial pH on BPA removal efficiency were investigated. It was found that 92.0% of BPA was successfully removed by N-GLPs at 50 °C. Based on the adsorption experiments, it was shown that electrostatic attraction, hydrogen bonding, and π-π interaction enhanced the adsorption capacity of N-GLPs for BPA. According to the thermodynamic data, the adsorption process was spontaneous, physical, and endothermic in nature. Therefore, N-GLPs are efficient adsorbent material to remove BPA from wastewater.
The Bioaccessibility of Antioxidants in Black Currant Puree after High Hydrostatic Pressure Treatment
Authors: Trych Urszula , Buniowska Magdalena , Skąpska Sylwia , Starzonek Szymon , Marszałek Krystian
Published: August 2020

The aim of the study was to investigate the effect of high-pressure processing (HPP) and thermal processing (TP) on the bioaccessibility of vitamin C and anthocyanins as well as changes in the antioxidant capacity (AC) using ABTS+• and DPPH• tests on blackcurrant (Ribes nigrum L.) puree during the steps in the digestive process. The puree was subjected to HPP at 200, 400, and 600 MPa for 5 min (room temperature) or TP at 85 °C for 10 min. The controls were untreated puree (P) and fruit crushed in a mortar (M). All the samples were digested in a static in vitro digestion model, including the mouth, stomach, and small intestine, and subjected to dialysis. The vitamin C, anthocyanin, and antioxidant capacity were monitored at each step of the digestion process. The potential bioaccessibility of the antioxidants studied was calculated in relation to the undigested sample. TP and HPP enabled a high content of vitamin C, anthocyanins, and AC to be maintained. After simulated digestion in the small intestine, a significant decrease was observed in the vitamin C and anthocyanins (approximately 98%) content. However, a high stability (approximately 70%) of both compounds was noted at the gastric stage. HPP and TP significantly affected the potential bioaccessibility of vitamin C and anthocyanins, although the bioaccessibility of both compounds in the samples treated using HPP was higher than when using TP. Moreover, the potential bioaccessibility of vitamin C after HPP treatment (400 and 600 MPa) was higher than the bioaccessibility calculated for the M and P control samples. TP and HPP treatment negatively affected anthocyanin bioaccessibility after dialysis. The most favorable pressure was 400 MPa, as it allowed maintaining the best antioxidant activity after digestion.
Experimental Investigation of the Effect of Adding Nanoparticles to Polymer Flooding in Water-Wet Micromodels
Authors: Rueda Edgar , Akarri Salem , Torsæter Ole , Moreno Rosangela B.Z.L.
Published: July 2020

Recently, the combination of conventional chemical methods for enhanced oil recovery (EOR) and nanotechnology has received lots of attention. This experimental study explores the dynamic changes in the oil configuration due to the addition of nanoparticles (NPs) to biopolymer flooding. The tests were performed in water-wet micromodels using Xanthan Gum and Scleroglucan, and silica-based NPs in a secondary mode. The microfluidic setup was integrated with a microscope to capture the micro-scale fluid configurations. The change in saturation, connectivity, and cluster size distributions of the non-wetting phase was evaluated by means of image analysis. The biopolymer content did not affect the ability of the NPs to reduce the interfacial tension. The experiments showed that the reference nanofluid (NF) flood led to the highest ultimate oil recovery, compared to the Xanthan Gum, Scleroglucan and brine flooding at the same capillary number. In the cases of adding NPs to the biopolymer solutions, NPs-assisted Xanthan flooding achieved the highest ultimate oil recovery. This behavior was also evident at a higher capillary number. The overall finding suggests a more homogenous dispersion of the NPs in the solution and a reduction in the polymer adsorption in the Xanthan Gum/NPs solution, which explains the improvement in the sweep efficiency and recovery factor.
Devices with Tuneable Resistance Switching Characteristics Based on a Multilayer Structure of Graphene Oxide and Egg Albumen
Authors: Wang Lu , Wang Jinyi , Wen Dianzhong
Published: July 2020

We used graphene oxide (GO) and egg albumen (EA) to fabricate bipolar resistance switching devices with indium tin oxide (ITO)/GO/EA/GO/Aluminum (Al) and ITO/EA/Al structures. The experimental results show that these ITO/GO/EA/GO/Al and ITO/EA/Al bio-memristors exhibit rewritable flash memory characteristics. Comparisons of ITO/GO/EA/GO/Al devices with 0.05 ωt %, 0.5 ωt %, and 2 ωt % GO in the GO layers and the ITO/EA/Al device show that the ON/OFF current ratio of these devices increases as the GO concentration decreases. Among these devices, the highest switching current ratio is 1.87 × 103. Moreover, the RESET voltage decreases as the GO concentration decreases, which indicates that GO layers with different GO concentrations can be adopted to adjust the ON/OFF current ratio and the RESET voltage. When the GO concentration is 0.5 ωt %, the device can be switched more than 200 times. The retention times of all the devices are longer than 104 s.
Fabrication of Periodic Nanostructures on Silicon Suboxide Films with Plasmonic Near-Field Ablation Induced by Low-Fluence Femtosecond Laser Pulses
Authors: Takaya Tatsuyoshi , Miyaji Godai , Takahashi Issei , Richter Lukas Janos , Ihlemann Jürgen
Published: July 2020

Silicon suboxide (SiOx, x ≈ 1) is a substoichiometric silicon oxide with a large refractive index and optical absorption coefficient that oxidizes to silica (SiO2) by annealing in air at ~1000 °C. We demonstrate that nanostructures with a groove period of 200–330 nm can be formed in air on a silicon suboxide film with 800 nm, 100 fs, and 10 Hz laser pulses at a fluence an order of magnitude lower than that needed for glass materials such as fused silica and borosilicate glass. Experimental results show that high-density electrons can be produced with low-fluence femtosecond laser pulses, and plasmonic near-fields are subsequently excited to create nanostructures on the surface because silicon suboxide has a larger optical absorption coefficient than glass. Calculations using a model target reproduce the observed groove periods well and explain the mechanism of the nanostructure formation.
Validation and Determination of 25(OH) Vitamin D and 3-Epi25(OH)D3 in Breastmilk and Maternal- and Infant Plasma during Breastfeeding
Authors: Gjerde Jennifer , Kjellevold Marian , Dahl Lisbeth , Berg Torill , Bøkevoll Annbjørg , Markhus Maria Wik
Published: July 2020

Vitamin D deficiency in pregnant women and their offspring may result in unfavorable health outcomes for both mother and infant. A 25hydroxyvitamin D (25(OH)D) level of at least 75 nmol/L is recommended by the Endocrine Society. Validated, automated sample preparation and liquid chromatography-tandem mass spectrometry (LC-MS/MS) methods were used to determine the vitamin D metabolites status in mother-infant pairs. Detection of 3-Epi25(OH)D3 prevented overestimation of 25(OH)D3 and misclassification of vitamin D status. Sixty-three percent of maternal 25(OH)D plasma levels were less than the recommended level of 25(OH)D at 3 months. Additionally, breastmilk levels of 25(OH)D decreased from 60.1 nmol/L to 50.0 nmol/L between six weeks and three months (p < 0.01). Furthermore, there was a positive correlation between mother and infant plasma levels (p < 0.01, r = 0.56) at 3 months. Accordingly, 31% of the infants were categorized as vitamin D deficient (25(OH)D < 50 nmol/L) compared to 25% if 3-Epi25(OH)D3 was not distinguished from 25(OH)D3. This study highlights the importance of accurate quantification of 25(OH)D. Monitoring vitamin D metabolites in infant, maternal plasma, and breastmilk may be needed to ensure adequate levels in both mother and infant in the first 6 months of infant life.
Multi-Grain Rice Diet Decreases Risk of Breast Cancer in Korean Women: Results from the Health Examinees Study
Authors: Shin Woo-Kyoung , Lee Hwi-Won , Shin Aesun , Lee Jong-koo , Lee Sang-Ah , Lee Jung Eun , Kang Daehee
Published: July 2020

Although a number of studies explain the association between dietary patterns, which take into account that foods are eaten in combination, and breast cancer risk, the findings are inconsistent. We examined the association between dietary patterns and multi-grain rice intake, and the risk of breast cancer in a large-scale prospective cohort study in Korean women. A total of 93,306 women aged 40–69 years from the Health Examinees-Gem (HEXA-G) study (2004 and 2013) were included. We obtained Information on cancer diagnosis via linkage to the Korea Central Cancer Registry. Factor analysis was conducted to obtain dietary patterns, and Cox proportional models were used to estimate the hazard ratios (HRs) and 95% confidence intervals (95% CI) for breast cancer risk. For 494,490 person-years, 359 new cases of breast cancer occurred. We identified three major dietary patterns, that explained 23.9% of the total variance based on daily total food intake (g/day) from 37 food groups: the meat dietary pattern (higher intake of bread and red meat), the white rice dietary pattern (higher intake of white rice and lower intake of multi-grain rice), and the other pattern. Women who had higher white rice dietary pattern scores had a 35% higher risk of breast cancer, than did women with lower white rice dietary pattern scores (multivariable HR 1.35; 95% CI 1.00–1.84 for the highest vs. lowest quartile of the white rice dietary pattern scores, p for trend = 0.0384). We found that women who consumed three or more servings of multi-grain rice per day had 33% lower risk of breast cancer than did those who consumed one or less multi-grain rice serving per day among women under 50 years of age (multivariable HR 0.67; 95% CI 0.45–0.99, p for trend = 0.0204). Our study suggests that a multi-grain rice diet may be associated with lower risk of breast cancer in Korean women.
Publisher’s Note: Continued Publication of Nursing Reports by MDPI
Authors: Vazquez Franck
Published: July 2020

Nursing Reports was launched in 2011 and published over the past nine years by PAGEPress Publications [...]
Bovine Polyomavirus 2 is a Probable Cause of Non-Suppurative Encephalitis in Cattle
Authors: Hierweger Melanie M. , Koch Michel C. , Seuberlich Torsten
Published: July 2020

Tissues from two cows with neurological signs that were admitted to the Vetsuisse Faculty under suspicion of rabies and bovine spongiform encephalopathy (BSE), respectively, were further analyzed for this case report. After histopathological examination and exclusion of BSE and rabies, the animals were diagnosed with etiologically unresolved disseminated non-suppurative encephalitis. Using next-generation sequencing, we detected the full genome of bovine polyomavirus 2 (BoPyV2) in brain samples from both animals. This virus has been identified in beef samples in three independent studies conducted in the United States and Germany, but has not been linked to any disease. Analysis of the two new BoPyV2 genome sequences revealed close phylogenetic relationships to one another and to BoPyV2 isolates detected in beef samples. In situ hybridization demonstrated the presence of viral nucleic acid in all investigated brain areas and in areas with signs of inflammation in both animals. Thus, we provide the first evidence that BoPyV2 is a probable cause of non-suppurative encephalitis in cattle, and encourage further molecular and serological testing to elucidate the disease’s epidemiology, as well as experimental transmission studies to prove causality between the infection and disease.
New Molecular Data on Filaria and its Wolbachia from Red Howler Monkeys (Alouatta macconnelli) in French Guiana—A Preliminary Study
Authors: Laidoudi Younes , Medkour Hacène , Levasseur Anthony , Davoust Bernard , Mediannikov Oleg
Published: August 2020

Previous studies have reported filarial parasites of the genus Dipetalonema and Mansonella from French Guiana monkeys, based on morphological taxonomy. In this study, we screened blood samples from nine howler monkeys (Alouatta macconnelli) for the presence of filaria and Wolbachia DNA. The infection rates were 88.9% for filaria and 55.6% for wolbachiae. The molecular characterization, based on the 18S gene of filariids, revealed that A. macconnelli are infected with at least three species (Mansonella sp., Brugia sp. and an unidentified Onchocercidae species.). Since the 18S and cox1 generic primers are not very effective at resolving co-infections, we developed ITS genus-specific PCRs for Mansonella and Brugia genus. The results revealed coinfections in 75% of positives. The presence of Mansonella sp. and Brugia sp. was also confirmed by the 16S phylogenetic analysis of their associated Wolbachia. Mansonella sp., which close to the species from the subgenus Tetrapetalonema encountered in New World Monkeys, while Brugia sp. was identical to the strain circulating in French Guiana dogs. We propose a novel ITS1Brugia genus-specific qPCR. We applied it to screen for Brugia infection in howler monkeys and 66.7% were found to be positive. Our finding highlights the need for further studies to clarify the species diversity of neotropics monkeys by combining molecular and morphological features. The novel Brugia genus-specific qPCR assays could be an effective tool for the surveillance and characterization of this potential zoonosis.
Pharmacological and Advanced Cell Respiration Effects, Enhanced by Toxic Human-Bile Nano-Pharmaceuticals of Probucol Cell-Targeting Formulations
Authors: Wagle Susbin Raj , Kovacevic Bozica , Walker Daniel , Ionescu Corina Mihaela , Jones Melissa , Stojanovic Goran , Kojic Sanja , Mooranian Armin , Al-Salami Hani
Published: July 2020

Bile acids have recently been studied for potential applications as formulation excipients and enhancers for drug release; however, some bile acids are not suitable for this application. Unconjugated lithocholic acid (ULCA) has recently shown drug formulation-stabilizing and anti-inflammatory effects. Lipophilic drugs have poor gut absorption after an oral dose, which necessitates the administration of high doses and causes subsequent side effects. Probucol (PB) is a highly lipophilic drug with poor oral absorption that resulted in restrictions on its clinical prescribing. Hence, this study aimed to design new delivery systems for PB using ULCA-based matrices and to test drug formulation, release, temperature, and biological effects. ULCA-based matrices were formulated for PB oral delivery by applying the jet-flow microencapsulation technique using sodium alginate as a polymer. ULCA addition to new PB matrices improved the microcapsule’s stability, drug release in vitro (formulation study), and showed a promising effect in ex vivo study (p < 0.05), suggesting that ULCA can optimize the oral delivery of PB and support its potential application in diabetes treatment.
Biogenic Silver Nanoparticles Decorated with Methylene Blue Potentiated the Photodynamic Inactivation of Pseudomonas aeruginosa and Staphylococcus aureus
Authors: Parasuraman Paramanantham , R. Y Thamanna , Shaji Chitra , Sharan Alok , Bahkali Ali H. , Al-Harthi Helal F. , Syed Asad , Anju V.T. , Dyavaiah Madhu , Siddhardha Busi
Published: July 2020

The persistence of multidrug resistance among microorganisms has directed a mandate towards a hunt for the development of alternative therapeutic modalities. In this context, antimicrobial photodynamic therapy (aPDT) is sprouted as a novel strategy to mitigate biofilms and planktonic cells of pathogens. Nanoparticles (NPs) are reported with unique intrinsic and antimicrobial properties. Therefore, silver NPs (AgNPs) were investigated in this study to determine their ability to potentiate the aPDT of photosensitizer against Staphylococcus aureus and Pseudomonas aeruginosa. Biologically synthesized AgNPs were surface coated with methylene blue (MB) and studied for their aPDT against planktonic cells and biofilms of bacteria. The nano-conjugates (MB-AgNPs) were characterized for their size, shape and coated materials. MB-AgNPs showed significant phototoxicity against both forms of test bacteria and no toxicity was observed in the dark. Moreover, activity of MB-AgNPs was comparatively higher than that of the free MB, which concludes that MB-AgNPs could be an excellent alternative to combat antibiotic resistant bacteria.