bluuebunny/crossref_metadata_2025 huggingface dataset:
Multimorbidity Patterns and Unplanned Hospitalisation in a Cohort of Older Adults
Authors: Akugizibwe Roselyne , Calderón-Larrañaga Amaia , Roso-Llorach Albert , Onder Graziano , Marengoni Alessandra , Zucchelli Alberto , Rizzuto Debora , Vetrano Davide L.
Published: December 2020

The presence of multiple chronic conditions (i.e., multimorbidity) increases the risk of hospitalisation in older adults. We aimed to examine the association between different multimorbidity patterns and unplanned hospitalisations over 5 years. To that end, 2,250 community-dwelling individuals aged 60 years and older from the Swedish National Study on Aging and Care in Kungsholmen (SNAC-K) were studied. Participants were grouped into six multimorbidity patterns using a fuzzy c-means cluster analysis. The associations between patterns and outcomes were tested using Cox models and negative binomial models. After 5 years, 937 (41.6%) participants experienced at least one unplanned hospitalisation. Compared to participants in the unspecific multimorbidity pattern, those in the cardiovascular diseases, anaemia and dementia pattern, the psychiatric disorders pattern and the metabolic and sleep disorders pattern presented with a higher hazard of first unplanned hospitalisation (hazard ratio range: 1.49–2.05; p < 0.05 for all), number of unplanned hospitalisations (incidence rate ratio (IRR) range: 1.89–2.44; p < 0.05 for all), in-hospital days (IRR range: 1.91–3.61; p < 0.05 for all), and 30-day unplanned readmissions (IRR range: 2.94–3.65; p < 0.05 for all). Different multimorbidity patterns displayed a differential association with unplanned hospital care utilisation. These findings call for a careful primary care follow-up of older adults with complex multimorbidity patterns.
Digital Dentistry: Advances and Challenges
Authors: Schwendicke Falk
Published: December 2020

Dental diseases like caries or periodontitis are among the most prevalent in the world, generating significant subjective and financial burden to individuals and healthcare systems [...]
A Novel Three-SPR Parallel Platform for Vessel Wave Compensation
Authors: Zhan Yong , Tian Huichun , Xu Jianan , Wu Shaofei , Fu Junsheng
Published: December 2020

A wave compensation platform based on 3-SPR parallel platform is designed for marine ships with a dynamic positioning system. It can compensate for the heave, rolling, and pitching movement of a vessel under level 4 sea state. The forward kinematics of the mechanism is used to draw the central point position workspace and the attitude workspace of the moving deck of the compensation platform. The compensation effects of the 3-RPS parallel compensation platform and the 3-SPR parallel compensation platform are compared, and the feasibility and superiority of the compensation scheme using the 3-SPR parallel compensation platform are proved. To lower the working height of the upper deck of the compensation platform and reduce the extension range of the support legs, the structure of the compensation platform is optimized, and a novel 3-SPR parallel platform is designed. Finally, a simulation model was established. Using the inverse kinematic model as a compensation movement solver which can online calculate the length of branch legs based on the measured heaving, rolling, and pitching values of vessels, the compensation effect of the new structure under a certain sea state is simulated. The result demonstrated the efficiency of the ship motion decoupling movement of the newly designed compensation platform and proved the competence of it.
Hog1 Controls Lipids Homeostasis Upon Osmotic Stress in Candida albicans
Authors: Herrero-de-Dios Carmen , Román Elvira , Pla Jesús , Alonso-Monge Rebeca
Published: December 2020

As opportunistic pathogen, Candida albicans adapts to different environmental conditions and its corresponding stress. The Hog1 MAPK (Mitogen Activated Protein Kinase) was identified as the main MAPK involved in the response to osmotic stress. It was later shown that this MAPK is also involved in the response to a variety of stresses and therefore, its role in virulence, survival to phagocytes and establishment as commensal in the mouse gastrointestinal tract was reported. In this work, the role of Hog1 in osmotic stress is further analyzed, showing that this MAPK is involved in lipid homeostasis. The hog1 mutant accumulates lipid droplets when exposed to osmotic stress, leading to an increase in cell permeability and delaying the endocytic trafficking routes. Cek1, a MAPK also implicated in the response to osmotic challenge, did not play a role in lipid homeostasis indicating that Hog1 is the main MAP kinase in this response. The alteration on lipid metabolism observed in hog1 mutants is proposed to contribute to the sensitivity to osmotic stress.
Journal of Zoological and Botanical Gardens—Open Access Journal Devoted to Ex Situ Research and Conservation of our Planet’s Biodiversity
Authors: Loy Anna
Published: December 2020

I am delighted to launch a new open access journal devoted to ex situ research and conservation of our planet’s biodiversity [...]
Independent Evolution of Sex Chromosomes in Eublepharid Geckos, A Lineage with Environmental and Genotypic Sex Determination
Authors: Pensabene Eleonora , Kratochvíl Lukáš , Rovatsos Michail
Published: December 2020

Geckos demonstrate a remarkable variability in sex determination systems, but our limited knowledge prohibits accurate conclusions on the evolution of sex determination in this group. Eyelid geckos (Eublepharidae) are of particular interest, as they encompass species with both environmental and genotypic sex determination. We identified for the first time the X-specific gene content in the Yucatán banded gecko, Coleonyx elegans, possessing X1X1X2X2/X1X2Y multiple sex chromosomes by comparative genome coverage analysis between sexes. The X-specific gene content of Coleonyx elegans was revealed to be partially homologous to genomic regions linked to the chicken autosomes 1, 6 and 11. A qPCR-based test was applied to validate a subset of X-specific genes by comparing the difference in gene copy numbers between sexes, and to explore the homology of sex chromosomes across eleven eublepharid, two phyllodactylid and one sphaerodactylid species. Homologous sex chromosomes are shared between Coleonyx elegans and Coleonyx mitratus, two species diverged approximately 34 million years ago, but not with other tested species. As far as we know, the X-specific gene content of Coleonyx elegans / Coleonyx mitratus was never involved in the sex chromosomes of other gecko lineages, indicating that the sex chromosomes in this clade of eublepharid geckos evolved independently.
m-Consecutive-k-out-of-n: F Structures with a Single Change Point
Authors: Triantafyllou Ioannis S.
Published: December 2020

In the present article, we introduce the m-consecutive-k-out-of-n:F structures with a single change point. The aforementioned system consists of n independent components, of which the first n1 units are identically distributed with common reliability p1, while the remaining ones share a different functioning probability p2. The general setup of the proposed reliability structures is presented in detail, while an explicit expression for determining the number of its path sets of a given size is derived. Additionally, closed formulae for the reliability function and mean time to failure of the aforementioned models are also provided. For illustration purposes, several numerical results and comparisons are presented in order to shed light on the performance of the proposed structure.
Effective H2 Separation through Electroless Pore-Plated Pd Membranes Containing Graphite Lead Barriers
Authors: Martinez-Diaz David , Sanz Raúl , Carrero Alicia , Calles José Antonio , Alique David
Published: December 2020

Hydrogen promotion as a clean energy vector could provide an efficient strategy for realizing real decarbonization of the current energy system. Purification steps are usually required in most H2-production processes, providing the use of Pd-based membranes, particularly those supported on porous stainless steel (PSS), important advantages against other alternatives. In this work, new composite membranes were prepared by modifying PSS supports with graphite, as an intermediate layer, before incorporating a palladium film by electroless pore-plating. Fully dense Pd layers were reached, with an estimated thickness of around 17 μm. Permeation measurements were carried out in two different modes: H2 permeation from the inner to the outer side of the membrane (in–out) and in the opposite way (out–in). H2 permeances between 3.24 × 10−4 and 4.33 × 10−4 mol m−2 s−1 Pa−0.5 with αH2/N2 ≥ 10,000 were reached at 350–450 °C when permeating from the outer to the inner surface. Despite a general linear trend between permeating H2 fluxes and pressures, the predicted intercept in (0,0) by the Sieverts’ law was missed due to the partial Pd infiltration inside the pores. H2-permeances progressively decreased up to around 33% for binary H2–N2 mixtures containing 40 vol% N2 due to concentration–polarization phenomena. Finally, the good performance of these membranes was maintained after reversing the direction of the permeate flux. This fact practically demonstrates an adequate mechanical resistance despite generating tensile stress on the Pd layer during operation, which is not accomplished in other Pd membranes.
Some Critical Remarks about Mathematical Model Used for the Description of Transport Kinetics in Polymer Inclusion Membrane Systems
Authors: Szczepański Piotr
Published: December 2020

Two kinetic models which are applied for the description of metal ion transport in polymer inclusion membrane (PIM) systems are presented and compared. The models were fitted to the real experimental data of Zn(II), Cd(II), Cu(II), and Pb(II) simultaneous transport through PIM with di-(2-ethylhexyl)phosphoric acid (D2EHPA) as a carrier, o-nitrophenyl octyl ether (NPOE) as a plasticizer, and cellulose triacetate (CTA) as a polymer matrix. The selected membrane was composed of 43 wt. % D2EHPA, 19 wt. % NPOE, and 38 wt. % CTA. The results indicated that the calculated initial fluxes (from 2 × 10−11 up to 9 × 10−10 mol/cm2s) are similar to the values observed by other authors in systems operating under similar conditions. It was found that one of the most frequently applied models based on an equation similar to the first-order chemical reaction equation leads to abnormal distribution of residuals. It was also found that application of this model causes some problems with curve fitting and leads to the underestimation of permeability coefficients and initial maximum fluxes. Therefore, a new model has been proposed to describe the transport kinetics in PIM systems. This new model, based on an equation similar to the first-order chemical reaction equation with equilibrium, was successfully applied. The fit of this model to the experimental data is much better and makes it possible to determine more precisely the initial maximum flux as the parameter describing the transport efficiency.
Characterization and Performance of LbL-Coated Multibore Membranes: Zeta Potential, MWCO, Permeability and Sulfate Rejection
Authors: Dillmann Saskia , Kaushik Shambhavi Arvind , Stumme Jakob , Ernst Mathias
Published: December 2020

The characterization of membranes is suitable to investigate changes in the membrane properties caused by Layer-by-Layer (LbL) modification. Besides permeability, rejection, and molecular-weight cut-off (MWCO), which give information about the modification of the separation behaviour of the membrane, the zeta potential is capable of describing the surface charge of the membrane and its variation impacted by the properties of the polyelectrolyte multilayers (PEM). In this study, a new method for zeta potential measurement of hollow fibre membranes with several capillaries was developed and further investigations on the LbL modification of such membranes were performed. The results showed that an LbL coating with 8 DL PDADMAC/PSS led to a significant increase in the membrane charge of more than 20 mV. The coating with a different number of polyelectrolyte (PE) layers showed a zig-zag behaviour, comparable to data from flat sheet studies. However, in contrast to most flat sheet membranes, the charge curve assumes a totally negative trajectory at neutral pH. Further experiments on the MWCO of the LbL-modified membrane showed a reduction in the pore diameter from approx. 20 nm to less than 2 nm, reaching the range of nanofiltration membranes. With information on both the zeta potential and the MWCO, it was found that the rejection mechanism in LbL-modified multibore membranes is a complex interplay between the sieving effect due to reduction in the pore diameter and the repulsion effect of the charged membrane.
Caulerpa lentillifera (Sea Grapes) Improves Cardiovascular and Metabolic Health of Rats with Diet-Induced Metabolic Syndrome
Authors: du Preez Ryan , Majzoub Marwan E. , Thomas Torsten , Panchal Sunil K. , Brown Lindsay
Published: December 2020

Caulerpa lentillifera (sea grapes) is widely consumed in South-East Asia as a low-energy food with high contents of vitamins and minerals. This study investigated dried sea grapes containing 16.6% insoluble fibre commercially produced in Vietnam as an intervention. We hypothesised that insoluble fibre is the primary metabolite that will reverse diet-induced metabolic syndrome. Male Wistar rats (n = 48) were randomly allocated to four groups in a 16 week protocol. Two groups were fed either corn starch (C) or high-carbohydrate, high-fat (H) diets for the full 16 weeks. The other two groups received C and H diets for eight weeks and then received C. lentillifera added to these diets for the final eight weeks (CCL and HCL, respectively). High-carbohydrate, high-fat diet-fed rats developed obesity, hypertension, dyslipidaemia, fatty liver disease and increased left ventricular collagen deposition. C. lentillifera supplementation in HCL rats decreased body weight, systolic blood pressure, plasma concentrations of total cholesterol and non-esterified fatty acids, inflammatory cells in heart and liver, and visceral adiposity. The Firmicutes to Bacteroidetes ratio decreased in the gut microbiota of HCL rats. Therefore, C. lentillifera attenuated cardiovascular and metabolic symptoms of metabolic syndrome in rats, possibly by preventing infiltration of inflammatory cells together with modulating gut microbiota.
Biostimulants for Plant Growth and Mitigation of Abiotic Stresses: A Metabolomics Perspective
Authors: Nephali Lerato , Piater Lizelle A. , Dubery Ian A. , Patterson Veronica , Huyser Johan , Burgess Karl , Tugizimana Fidele
Published: December 2020

Adverse environmental conditions due to climate change, combined with declining soil fertility, threaten food security. Modern agriculture is facing a pressing situation where novel strategies must be developed for sustainable food production and security. Biostimulants, conceptually defined as non-nutrient substances or microorganisms with the ability to promote plant growth and health, represent the potential to provide sustainable and economically favorable solutions that could introduce novel approaches to improve agricultural practices and crop productivity. Current knowledge and phenotypic observations suggest that biostimulants potentially function in regulating and modifying physiological processes in plants to promote growth, alleviate stresses, and improve quality and yield. However, to successfully develop novel biostimulant-based formulations and programs, understanding biostimulant-plant interactions, at molecular, cellular and physiological levels, is a prerequisite. Metabolomics, a multidisciplinary omics science, offers unique opportunities to predictively decode the mode of action of biostimulants on crop plants, and identify signatory markers of biostimulant action. Thus, this review intends to highlight the current scientific efforts and knowledge gaps in biostimulant research and industry, in context of plant growth promotion and stress responses. The review firstly revisits models that have been elucidated to describe the molecular machinery employed by plants in coping with environmental stresses. Furthermore, current definitions, claims and applications of plant biostimulants are pointed out, also indicating the lack of biological basis to accurately postulate the mechanisms of action of plant biostimulants. The review articulates briefly key aspects in the metabolomics workflow and the (potential) applications of this multidisciplinary omics science in the biostimulant industry.
Using an Untargeted Metabolomics Approach to Identify Salivary Metabolites in Women with Breast Cancer
Authors: Xavier Assad Daniele , Acevedo Ana Carolina , Cançado Porto Mascarenhas Elisa , Costa Normando Ana Gabriela , Pichon Valérie , Chardin Helene , Neves Silva Guerra Eliete , Combes Audrey
Published: December 2020

Metabolic alterations are a hallmark of the malignant transformation in cancer cells, which is characterized by multiple changes in metabolic pathways that are linked to macromolecule synthesis. This study aimed to explore whether salivary metabolites could help discriminate between breast cancer patients and healthy controls. Saliva samples from 23 breast cancer patients and 35 healthy controls were subjected to untargeted metabolomics using liquid chromatography-quadrupole time-of-flight mass spectrometry and a bioinformatics tool (XCMS Online), which revealed 534 compounds, characterized by their retention time in reverse-phase liquid chromatography and by the m/z ratio detected, that were shared by the two groups. Using the METLIN database, 31 compounds that were upregulated in the breast cancer group (p < 0.05) were identified, including seven oligopeptides and six glycerophospholipids (PG14:2, PA32:1, PS28:0, PS40:6, PI31:1, and PI38:7). In addition, pre-treatment and post-treatment saliva samples were analyzed for 10 patients who experienced at least a partial response to their treatment. In these patients, three peptides and PG14:2 were upregulated before but not after treatment. The area under the curve, sensitivity, and specificity for PG14:2 was 0.7329, 65.22%, and 77.14%, respectively. These results provide new information regarding the salivary metabolite profiles of breast cancer patients, which may be useful biomarkers.
Late Ordovician Mafic Magmatic Event, Southeast Siberia: Tectonic Implications, LIP Interpretation, and Potential Link with a Mass Extinction
Authors: Khudoley Andrey K. , Prokopiev Andrei V. , Chamberlain Kevin R. , Savelev Aleksandr D. , Ernst Richard E. , Malyshev Sergey V. , Moskalenko Artem N. , Lebedeva Olga Yu.
Published: December 2020

A geochronological, isotopic, and geochemical study of the Suordakh event of mafic magmatic intrusions on the southeast Siberian margin was undertaken. U-Pb baddeleyite dating of a mafic sill intruding lower Cambrian rocks, yielded a 458 ± 13 Ma emplacement age. The chemical composition and stratigraphic setting of this dated sill differed from that previously attributed to the Suordakh event, implying that additional intrusions, previously mapped as Devonian, potentially belonged to the Suordakh event. No correlation between L.O.I. and concentration of highly mobile major and trace elements was documented, showing small or no influence of hydrothermal alteration on the chemical composition of the intrusions. A new tectonic reconstruction located an island arc and active margin relatively close to the study area. However, all samples had chemical compositions close to that of OIB and did not display Ta-Nb and Ti-negative anomalies, nor other features typical for subduction-related magmatism. The major and trace element distribution was most characteristic of within-plate basalts with the mantle source composition being transitional from spinel to garnet lherzolite. Combining four U-Pb baddeleyite dates of mafic sills and dykes from southeast Siberia, the age of the Suordakh event was estimated at 454 ± 10 Ma. The area of the Suordakh event was at least 35,000–40,000 km2 (an estimate including sills previously interpreted as Devonian), and could be increased with additional dating in Southeastern Siberia. Similar ages for within-plate intrusions were reported from South Korea, West Mongolia, South Argentina, North Iran and Northwest Canada, and these ca. 450 Ma ages were collectively close in timing with the latest Ordovician (Hirnantian) mass extinction. More high-precision dating is necessary to fully test a link between the Suordakh event (and the other age-correlative events) and the end-Ordovician mass extinction.
Review of the Main Factors Affecting the Flotation of Phosphate Ores
Authors: Derhy Manar , Taha Yassine , Hakkou Rachid , Benzaazoua Mostafa
Published: December 2020

The way to successfully upgrade a phosphate ore is based on the full understanding of its mineralogy, minerals surface properties, minerals distribution and liberation. The conception of a treatment process consists of choosing the proper operations with an adequate succession depending on the ore properties. Usually, froth flotation takes place in phosphate enrichment processes, since it is cheap, convenient, and well developed. Nevertheless, it is a complex technique as it depends on the mineral’s superficial properties in aqueous solutions. Aspects such as wettability, surface charge, zeta potential, and the solubility of minerals play a basic role in defining the flotation conditions. These aspects range from the reagents type and dosage to the pH of the pulp. Other variables namely particles size, froth stability, and bubbles size play critical roles during the treatment, as well. The overall aim is to control the selectivity and recovery of the process. The following review is an attempt to add to previous works gathering phosphate froth flotation data. In that sense, the relevant parameters of phosphate ores flotation are discussed while focusing on apatite, calcite, dolomite, and quartz as main constituent minerals.
Image and Point Data Fusion for Enhanced Discrimination of Ore and Waste in Mining
Authors: Desta Feven , Buxton Mike
Published: December 2020

Sensor technologies provide relevant information on the key geological attributes in mining. The integration of data from multiple sources is advantageous in making use of the synergy among the outputs for the enhanced characterisation of materials. Sensors produce various types of data. Thus, the fusion of these data requires innovative data-driven strategies. In the present study, the fusion of image and point data is proposed, aiming for the enhanced classification of ore and waste materials in a polymetallic sulphide deposit at 3%, 5% and 7% cut-off grades. The image data were acquired in the visible-near infrared (VNIR) and short-wave infrared (SWIR) regions of the electromagnetic spectrum. The point data cover the mid-wave infrared (MWIR) and long-wave infrared (LWIR) spectral regions. A multi-step methodological approach was developed for the fusion of the image and point data at multiple levels using the supervised and unsupervised classification techniques. Several possible combinations of the data blocks were evaluated to select the optimal combinations in an optimised way. The obtained results indicate that the individual image and point techniques resulted in a successful classification of ore and waste materials. However, the classification performance greatly improved with the fusion of image and point data, where the K-means and support vector classification (SVC) models provided acceptable results. The proposed approach enables a significant reduction in data volume while maintaining the relevant information in the spectra. This is principally beneficial for the integration of data from high-throughput and large data volume sources. Thus, the effectiveness and practicality of the approach can permit the enhanced separation of ore and waste materials in operational mines.
Heterogeneous Compute Clusters and Massive Environmental Simulations Based on the EPIC Model
Authors: Khabarov Nikolay , Smirnov Alexey , Balkovič Juraj , Skalský Rastislav , Folberth Christian , Van Der Velde Marijn , Obersteiner Michael
Published: December 2020

In recent years, the crop growth modeling community invested immense effort into high resolution global simulations estimating inter alia the impacts of projected climate change. The demand for computing resources in this context is high and expressed in processor core-years per one global simulation, implying several crops, management systems, and a several decades time span for a single climatic scenario. The anticipated need to model a richer set of alternative management options and crop varieties would increase the processing capacity requirements even more, raising the looming issue of computational efficiency. While several publications report on the successful application of the original field-scale crop growth model EPIC (Environmental Policy Integrated Climate) for running on modern supercomputers, the related performance improvement issues and, especially, associated trade-offs have only received, so far, limited coverage. This paper provides a comprehensive view on the principles of the EPIC setup for parallel computations and, for the first time, on those specific to heterogeneous compute clusters that are comprised of desktop computers utilizing their idle time to carry out massive computations. The suggested modification of the core EPIC model allows for a dramatic performance increase (order of magnitude) on a compute cluster that is powered by the open-source high-throughput computing software framework HTCondor.
Multiple Disulfide-Bonded States of Native Proteins: Estimate of Number Using Probabilities of Disulfide Bond Formation
Authors: Hogg Philip J.
Published: December 2020

The polypeptide backbone of proteins is held together by two main types of covalent bonds: the peptide bonds that link the amino acid residues and the disulfide bonds that link pairs of cysteine amino acids. Disulfide bonds form as a protein folds in the cell and formation was assumed to be complete when the mature protein emerges. This is not the case for some secreted human blood proteins. The blood clotting protein, fibrinogen, and the protease inhibitor, α2-macroglobulin, exist in multiple disulfide-bonded or covalent states in the circulation. Thousands of different states are predicted assuming no dependencies on disulfide bond formation. In this study, probabilities for disulfide bond formation are employed to estimate numbers of covalent states of a model polypeptide with reference to α2-macroglobulin. When disulfide formation is interdependent in a protein, the number of covalent states is greatly reduced. Theoretical estimates of the number of states will aid the conceptual and experimental challenges of investigating multiple disulfide-bonded states of a protein.
Preparation and Characterization of MgO-Modified Rice Straw Biochars
Authors: Qin Xianxian , Luo Jixin , Liu Zhigao , Fu Yunlin
Published: December 2020

Rice straw is a common agricultural waste. In order to increase the added value of rice straw and improve the performance of rice straw biochar. MgO-modified biochar (MRBC) was prepared from rice straw at different temperatures, pyrolysis time and MgCl2 concentrations. The microstructure, chemical and crystal structure were studied using X-ray diffraction (XRD), a Scanning Electron Microscope (SEM), Fourier transform infrared spectroscopy (FTIR), nitrogen adsorption desorption isotherms and Elementary Analysis (EA). The results showed that the pyrolysis temperature had significant influence on the structure and physicochemical property of MRBCs. MRBC-2 h has the richest microporous structure while MRBC-2 m has the richest mesoporous structure. The specific surface area (from 9.663 to 250.66 m2/g) and pore volume (from 0.042 to 0.158 cm3/g) of MRBCs increased as temperature rose from 300 to 600 °C. However, it was observed MgCl2 concentrations and pyrolysis time had no significant influence on pore structure of MRBCs. As pyrolysis temperature increased, pH increased and more oxygen-containing functional groups and mineral salts were formed, while MgO-modified yield, volatile matter, total content of hydrogen, oxygen, nitrogen, porosity and average pore diameter decreased. In addition, MRBCs formed at high temperature showed high C content with a low O/C and H/C ratios.
Supramolecular Sensing of a Chemical Warfare Agents Simulant by Functionalized Carbon Nanoparticles
Authors: Tuccitto Nunzio , Spitaleri Luca , Li Destri Giovanni , Pappalardo Andrea , Gulino Antonino , Trusso Sfrazzetto Giuseppe
Published: December 2020

Real-time sensing of chemical warfare agents by optical sensors is today a crucial target to prevent terroristic attacks by chemical weapons. Here the synthesis, characterization and detection properties of a new sensor, based on covalently functionalized carbon nanoparticles, are reported. This nanosensor exploits noncovalent interactions, in particular hydrogen bonds, to detect DMMP, a simulant of nerve agents. The nanostructure of the sensor combined with the supramolecular sensing approach leads to high binding constant affinity, high selectivity and the possibility to reuse the sensor.
Cordyceps militaris Fungus Extracts-Mediated Nanoemulsion for Improvement Antioxidant, Antimicrobial, and Anti-Inflammatory Activities
Authors: Rupa Esrat , Li Jin , Arif Muhammad , Yaxi Han , Puja Aditi , Chan Ahn , Hoang Van-An , Kaliraj Lalitha , Yang Deok , Kang Se
Published: December 2020

This study aimed to produce and optimize a Cordyceps militaris-based oil-in-water (O/W) nanoemulsion (NE) encapsulated in sea buckthorn oil (SBT) using an ultrasonication process. Herein, a nonionic surfactant (Tween 80) and chitosan cosurfactant were used as emulsifying agents. The Cordyceps nanoemulsion (COR-NE) was characterized using Fourier-transform infrared spectroscopy (FT-IR), dynamic light scattering (DLS), and field-emission transmission electron microscope (FE-TEM). The DLS analyses revealed that the NE droplets were 87.0 ± 2.1 nm in diameter, with a PDI value of 0.089 ± 0.023, and zeta potential of −26.20 ± 2. The small size, low PDI, and stable zeta potential highlighted the excellent stability of the NE. The NE was tested for stability under different temperature (4 °C, 25 °C, and 60 °C) and storage conditions for 3 months where 4 °C did not affect the stability. Finally, in vitro cytotoxicity and anti-inflammatory activity were assessed. The results suggested that the NE was not toxic to RAW 264.7 or HaCaT (human keratinocyte) cell lines at up to 100 µL/mL. Anti-inflammatory activity in liposaccharides (LPS)-induced RAW 264.7 cells was evident at 50 µg/mL and showed inhibition of NO production and downregulation of pro-inflammatory gene expression. Further, the NE exhibited good antioxidant (2.96 ± 0.10 mg/mL) activity and inhibited E. coli and S. aureus bacterial growth. Overall, the COR-NE had greater efficacy than the free extract and added significant value for future biomedical and cosmetics applications.
Permeation of β-Lactamase Inhibitors through the General Porins of Gram-Negative Bacteria
Authors: Pira Alessandro , Scorciapino Mariano Andrea , Bodrenko Igor V. , Bosin Andrea , Acosta-Gutiérrez Silvia , Ceccarelli Matteo
Published: December 2020

Modern medicine relies upon antibiotics, but we have arrived to the point where our inability to come up with new effective molecules against resistant pathogens, together with the declining private investment, is resulting in the number of untreatable infections increasing worldwide at worrying pace. Among other pathogens, widely recognized institutions have indicated Gram-negative bacteria as particularly challenging, due to the presence of the outer membrane. The very first step in the action of every antibiotic or adjuvant is the permeation through this membrane, with small hydrophilic drugs usually crossing through protein channels. Thus, a detailed understanding of their properties at a molecular level is crucial. By making use of Molecular Dynamics simulations, we compared the two main porins of four members of the Enterobacteriaceae family, and, in this paper, we show their shared geometrical and electrostatic characteristics. Then, we used metadynamics simulations to reconstruct the free energy for permeation of selected diazobicyclooctans through OmpF. We demonstrate how porins features are coupled to those of the translocating species, modulating their passive permeation. In particular, we show that the minimal projection area of a molecule is a better descriptor than its molecular mass or the volume. Together with the magnitude and orientation of the electric dipole moment, these are the crucial parameters to gain an efficient compensation between the entropic and enthalpic contributions to the free energy barrier required for permeation. Our results confirm the possibility to predict the permeability of molecules through porins by using a few molecular parameters and bolster the general model according to which the free energy increase is mostly due to the decrease of conformational entropy, and this can be compensated by a favorable alignment of the electric dipole with respect to the channel intrinsic electric field.
Detection of Fungi and Oomycetes by Volatiles Using E-Nose and SPME-GC/MS Platforms
Authors: Loulier Jérémie , Lefort François , Stocki Marcin , Asztemborska Monika , Szmigielski Rafał , Siwek Krzysztof , Grzywacz Tomasz , Hsiang Tom , Ślusarski Sławomir , Oszako Tomasz , Klisz Marcin , Tarakowski Rafał , Nowakowska Justyna Anna
Published: December 2020

Fungi and oomycetes release volatiles into their environment which could be used for olfactory detection and identification of these organisms by electronic-nose (e-nose). The aim of this study was to survey volatile compound emission using an e-nose device and to identify released molecules through solid phase microextraction–gas chromatography/mass spectrometry (SPME–GC/MS) analysis to ultimately develop a detection system for fungi and fungi-like organisms. To this end, cultures of eight fungi (Armillaria gallica, Armillaria ostoyae, Fusarium avenaceum, Fusarium culmorum, Fusarium oxysporum, Fusarium poae, Rhizoctonia solani, Trichoderma asperellum) and four oomycetes (Phytophthora cactorum, P. cinnamomi, P. plurivora, P. ramorum) were tested with the e-nose system and investigated by means of SPME-GC/MS. Strains of F. poae, R. solani and T. asperellum appeared to be the most odoriferous. All investigated fungal species (except R. solani) produced sesquiterpenes in variable amounts, in contrast to the tested oomycetes strains. Other molecules such as aliphatic hydrocarbons, alcohols, aldehydes, esters and benzene derivatives were found in all samples. The results suggested that the major differences between respective VOC emission ranges of the tested species lie in sesquiterpene production, with fungi emitting some while oomycetes released none or smaller amounts of such molecules. Our e-nose system could discriminate between the odors emitted by P. ramorum, F. poae, T. asperellum and R. solani, which accounted for over 88% of the PCA variance. These preliminary results of fungal and oomycete detection make the e-nose device suitable for further sensor design as a potential tool for forest managers, other plant managers, as well as regulatory agencies such as quarantine services.
The Optimization of a Novel Hydrogel—Egg White-Alginate for 2.5D Tissue Engineering of Salivary Spheroid-Like Structure
Authors: Zhang Yuli , Pham Hieu M. , Munguia-Lopez Jose G. , Kinsella Joseph M. , Tran Simon D.
Published: December 2020

Hydrogels have been used for a variety of biomedical applications; in tissue engineering, they are commonly used as scaffolds to cultivate cells in a three-dimensional (3D) environment allowing the formation of organoids or cellular spheroids. Egg white-alginate (EWA) is a novel hydrogel which combines the advantages of both egg white and alginate; the egg white material provides extracellular matrix (ECM)-like proteins that can mimic the ECM microenvironment, while alginate can be tuned mechanically through its ionic crosslinking property to modify the scaffold’s porosity, strength, and stiffness. In this study, a frozen calcium chloride (CaCl2) disk technique to homogenously crosslink alginate and egg white hydrogel is presented for 2.5D culture of human salivary cells. Different EWA formulations were prepared and biologically evaluated as a spheroid-like structure platform. Although all five EWA hydrogels showed biocompatibility, the EWA with 1.5% alginate presented the highest cell viability, while EWA with 3% alginate promoted the formation of larger size salivary spheroid-like structures. Our EWA hydrogel has the potential to be an alternative 3D culture scaffold that can be used for studies on drug-screening, cell migration, or as an in vitro disease model. In addition, EWA can be used as a potential source for cell transplantation (i.e., using this platform as an ex vivo environment for cell expansion). The low cost of producing EWA is an added advantage.
Development and Validation of High-Throughput Bioanalytical Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS) Method for the Quantification of Newly Synthesized Antitumor Carbonic Anhydrase Inhibitors in Human Plasma
Authors: Abdel-Megied Ahmed M. , Eldehna Wagdy M. , Abdelrahman Mohamed A. , Elbarbry Fawzy A.
Published: December 2020

In the present study, a sensitive and fully validated bioanalytical high-performance liquid chromatography-tandem mass spectrometry (LC-MS/MS) method has been developed for the quantitative determination of three newly synthesized carbonic anhydrases inhibitors (CAIs) with potential antitumor activity in human plasma. The analytes and the internal standard (IS) were extracted using 1.5 mL acetonitrile from only 450 µL aliquots of human plasma to achieve the desired protein precipitation. Chromatographic separations were achieved on Phenomenex Kinetex® C18 column (100 × 4.6 mm, 2.6 µm) using a binary gradient elution mode with a run time of less than 6 min. The mobile phase consisted of solvent (A): 0.1% formic acid in 50% methanol and solvent B: 0.1% formic acid in acetonitrile (30:70, v/v), pumped at a flow rate of 0.8 mL/min. Detection was employed using triple quadrupole tandem mass spectrometer (API 3500) equipped with an electrospray ionization (ESI) source in the positive ion mode. Multiple reaction monitoring (MRM) mode was selected for quantitation through monitoring the precursor-to-parent ion transition at m/z 291.9 → 173.0, m/z 396.9 → 225.1, m/z 388.9 → 217.0, and m/z 146.9 → 91.0 for AW-9a, WES-1, WES-2, and Coumarin (IS), respectively. Linearity was computed using the weighted least-squares linear regression method (1/x2) over a concentration range of 1–1000, 2.5–800, and 5–500 ng/mL for AW-9a, WES-1, and WES-2; respectively. The bioanalytical LC-MS/MS method was fully validated as per U.S. Food and Drug Administration (FDA) guidelines with all respect to linearity, accuracy, precision, carry-over, selectivity, dilution integrity, and stability. The proposed LC-MS/MS method was applied successfully for the determination of all investigated drugs in spiked human plasma with no significant matrix effect, which is a crucial cornerstone in further therapeutic drug monitoring of newly developed therapeutic agents.
Co-Digestion of Grape Marc and Cheese Whey at High Total Solids Holds Potential for Sustained Bioenergy Generation
Authors: Kassongo Josue , Shahsavari Esmaeil , Ball Andrew S.
Published: December 2020

At the end of fermentation, wine contains approximately 20% (w/v) of solid material, known as grape marc (GM), produced at a yield of 2 t/ha. Cheese manufacture produces cheese whey (CW), which is over 80% of the processed milk, per unit volume. Both waste types represent an important fraction of the organic waste being disposed of by the wine and dairy industries. The objective of this study was to investigate the bioenergy potential through anaerobic codigestion of these waste streams. The best bioenergy profile was obtained from the digestion setups of mixing ratio 3/1 GM/CW (wet weight/wet weight). At this ratio, the inhibitory salinity of CW was sufficiently diluted, resulting in 23.73% conversion of the organic material to methane. On average, 64 days of steady bioenergy productivity was achieved, reaching a maximum of 85 ± 0.4% CH4 purity with a maximum cumulative methane yield of 24.4 ± 0.11 L CH4 kg−1 VS. During the fermentation there was 18.63% CODt removal, 21.18% reduction of conductivity whilst salinity rose by 36.19%. It can be concluded that wine and dairy industries could utilise these waste streams for enhanced treatment and energy recovery, thereby developing a circular economy.
Modulation of the Activity of Gold Clusters Immobilized on Functionalized Mesoporous Materials in the Oxidation of Cyclohexene via the Functional Group. The Case of Aminopropyl Moiety
Authors: Mato Ana , Agúndez Javier , Márquez-Álvarez Carlos , Mayoral Álvaro , Pérez-Pariente Joaquín
Published: December 2020

Gold nanoclusters and isolated gold atoms have been produced in a two-liquid phase procedure that involves a solution of gold in aqua regia and rosemary essential oil as organic layer. These gold entities have been immobilized on the ordered mesoporous silica material SBA-15 functionalized with different amounts of aminopropyl groups. The resulting materials have been characterized by XRD, N2 adsorption, chemical analysis, TGA, 29Si MAS NMR, 13C CP/MAS NMR, UV-vis spectroscopy, XPS, and STEM. The Au-containing materials retain the ordering and porosity of the pristine support. Gold content varies in the range of 0.07–0.7 wt% as a function of the specific immobilization conditions, while STEM evidences the presence of isolated gold atoms. XPS shows a shift of the Au 4f BE toward values lower than those of metallic gold. The catalytic activity in the oxidation of cyclohexene with molecular oxygen at atmospheric pressure parallels the Au content of the aminopropyl-SBA-15 supports. This activity is higher than that of analogous Au entities immobilized on SBA-15 functionalized with thiol or sulfonate groups, the activity decreasing in the order Au-NH2 > Au-SO3− > Au-SH. This behavior has been attributed to differences in the interaction strength between the functional group and the Au entities, which is optimum for the aminopropyl groups.
Topical Administration of Terpenes Encapsulated in Nanostructured Lipid-Based Systems
Authors: Lasoń Elwira
Published: December 2020

Terpenes are a group of phytocompounds that have been used in medicine for decades owing to their significant role in human health. So far, they have been examined for therapeutic purposes as antibacterial, anti-inflammatory, antitumoral agents, and the clinical potential of this class of compounds has been increasing continuously as a source of pharmacologically interesting agents also in relation to topical administration. Major difficulties in achieving sustained delivery of terpenes to the skin are connected with their low solubility and stability, as well as poor cell penetration. In order to overcome these disadvantages, new delivery technologies based on nanostructures are proposed to improve bioavailability and allow controlled release. This review highlights the potential properties of terpenes loaded in several types of lipid-based nanocarriers (liposomes, solid lipid nanoparticles, and nanostructured lipid carriers) used to overcome free terpenes’ form limitations and potentiate their therapeutic properties for topical administration.
Impact of Substitution Pattern and Chain Length on the Thermotropic Properties of Alkoxy-Substituted Triphenyl-Tristriazolotriazines
Authors: Rieth Thorsten , Tober Natalie , Limbach Daniel , Haspel Tobias , Sperner Marcel , Schupp Niklas , Wicker Philipp , Glang Stefan , Lehmann Matthias , Detert Heiner
Published: December 2020

Tristriazolotriazines (TTTs) with a threefold alkoxyphenyl substitution were prepared and studied by DSC, polarized optical microscopy (POM) and X-ray scattering. Six pentyloxy chains are sufficient to induce liquid-crystalline behavior in these star-shaped compounds. Thermotropic properties of TTTs with varying substitution patterns and a periphery of linear chains of different lengths, branching in the chain and swallow-tails, are compared. Generally, these disks display broad and stable thermotropic mesophases, with the tangential TTT being superior to the radial isomer. The structure–property relationships of the number of alkyl chains, their position, length and structure were studied.
Towards a Non-Biased Formaldehyde Quantification in Leather: New Derivatization Conditions before HPLC Analysis of 2,4-Dinitrophenylhydrazine Derivatives
Authors: Bourgeois Caroline , Blanc Nicolas , Cannot Jean-Claude , Demesmay Claire
Published: December 2020

In leathers, formaldehyde is currently analyzed according to EN ISO 17226-1 standard, by reversed phase liquid chromatography after off-line precolumn derivatization with 2,4 dinitrophenylhydrazine (DNPH) in strong acidic conditions. We first demonstrate that this standard is not adapted to leather retanned with resins likely to release formaldehyde by hydrolysis. Indeed, formaldehyde content may be largely overestimated due to concomitant resin hydrolysis (in harsh acidic conditions) that releases formaldehyde during the derivatization step and during the waiting time on autosampler before analysis. Therefore, we thoroughly studied the derivatization step in order to propose new derivatization conditions. Replacing orthophosphoric acid by less acidic buffer solutions is not enough to avoid hydrolysis. A derivatization without adding acid is realized by solubilizing DNPH in acetonitrile instead of orthophosphoric acid. These conditions lead to a complete derivatization of formaldehyde in 3 h at 50 °C (in a water bath) while avoiding the hydrolysis of co-extracted dicyandiamide and melamine resins. The as-obtained leather extracts are stable over time. Formaldehyde contents found with this method agree with the formaldehyde content measured immediately at the end of derivatization reaction in standard conditions or with formaldehyde content measured by a home-designed flow injection analysis with acetylacetone online derivatization and UV detection.
Biological Activities of Natural Products
Authors: Ekiert Halina Maria , Szopa Agnieszka
Published: December 2020

Natural products and their biological activities are currently a subject of great interest in the pharmaceutical, health food, and cosmetics industries, and numbers of scientific studies in this field are increasing rapidly [...]
Multiple Stimuli-Responsive Conformational Exchanges of Biphen[3]arene Macrocycle
Authors: Wang Yiliang , Yang Liu-Pan , Zhao Xiang , Cui Lei , Li Jian , Jia Xueshun , Fang Jianhui , Li Chunju
Published: December 2020

Conformational exchanges of synthetic macrocyclic acceptors are rather fast, which is rarely studied in the absence of guests. Here, we report multiple stimuli-responsive conformational exchanges between two preexisting conformations of 2,2′,4,4′-tetramethoxyl biphen[3]arene (MeBP3) macrocycle. Structures of these two conformations are both observed in solid state, and characterized by 1H NMR, 13C NMR and 2D NMR in solution. In particular, conformational exchanges can respond to solvents, temperatures, guest binding and acid/base addition. The current system may have a role to play in the construction of molecular switches and other stimuli-responsive systems.