bluuebunny/crossref_metadata_2025 huggingface dataset:
Syntheses, Structures, and Physical Properties of Neutral Gold Dithiolate Complex, [Au(etdt)2]·THF
Authors: Sakaguchi Kazuha , Zhou Biao , Idobata Yuki , Kamebuchi Hajime , Kobayashi Akiko
Published: November 2020

In order to develop new types of single-component molecular conductors with novel electronic structures and physical properties, the neutral gold dithiolate complex with an etdt (= ethylenedithiotetrathiafulvalenedithiolate) ligand, [Au(etdt)2] was prepared. However, unlike the reported single-component molecular metals, the neutral gold complex [Au(etdt)2]·THF (2) contains a solvent molecule of tetrahydrofuran (THF). The crystals of 2 form a two-dimensional conducting layer structure, which are separated by the terminal ethylene groups and THF molecules. The fairly high room-temperature conductivity of 0.2 S/cm and semiconducting behavior with a low activation energy of 0.1 eV of 2, is consistent with the result of the density functional theory band structure calculations. The observed non-magnetic behavior of 2 is caused from the dimeric structure of [Au(etdt)2] molecules.
Bacterial Colonization on the Surface of Copper Sulfide Minerals Probed by Fourier Transform Infrared Micro-Spectroscopy
Authors: Varotsis Constantinos , Papageorgiou Marios , Tselios Charalampos , Yiannakkos Konstantinos A. , Adamou Anastasia , Nicolaides Antonis
Published: November 2020

Biofilm formation is a molecular assembly process occurring at interfaces, such as in bioleaching processes. The real time monitoring of the marker bands of amide I/amide II by FTIR microspectroscopy during Acidithiobacillus ferrooxidans colonization on chalcopyrite surfaces revealed the central role of lipids, proteins and nucleic acids in bacterial cell attachment to copper sulfide surfaces. The Raman and FTIR spectra of the interactions of Acidithiobacillus ferrooxidans with bornite are also reported.
New Coordination Compounds of CuII with Schiff Base Ligands—Crystal Structure, Thermal, and Spectral Investigations
Authors: Osypiuk Dariusz , Cristóvão Beata , Bartyzel Agata
Published: November 2020

The new mono-, di- and tetranuclear coordination compounds [Cu(HL1)]·H2O (1), [Cu2(L1)(OAc)(MeOH)]·2H2O·MeOH (2), [Cu4(L2)2(OAc)2]·4MeOH (3), and [Cu4(L2)2(OAc)2]·4H2O·4MeOH (4) were synthesized by the direct reaction of 2,2′-{(2-hydroxypropane-1,3-diyl)bis[nitrilomethylidene]}bis(4-bromo-6-methoxyphenol) (H3L1) or 2,2′-{(2-hydroxypropane-1,3-diyl)bis(nitriloeth-1-yl-1-ylidene)}diphenol (H3L2) and the Cu(II) salt. They were characterized by elemental analysis, X-ray fluorescence (XRF), Fourier transform infrared (FTIR) spectroscopy, simultaneous thermal analysis and differential scanning calorimetry (TG/DSC), and thermal analysis coupled with Fourier transform infrared spectroscopy (TG-FTIR) techniques and the single crystal X-ray diffraction study. In the dinuclear complex 2, the copper(II) ions are bridged by an alkoxo- and a carboxylato bridges. The tetranuclear complexes 3 and 4 are formed from dinuclear species linkage through the phenoxo oxygen atoms of the fully deprotonated H3L2. Compounds 1–4 are stable at room temperature. During heating in air, at first, the solvent molecules (water and/or methanol) are lost and after that, the organic part undergoes defragmentation and combustion. The final decomposition solid product is CuO. The main gaseous products resulting from the thermal degradation of 1–4 in a nitrogen atmosphere were: H2O, MeOH, CH3COOH, CH4, C6H5OH, CO2, CO, and NH3.
The Interstitial Carbon–Dioxygen Center in Irradiated Silicon
Authors: Potsidi Marianna S. , Kuganathan Navaratnarajah , Christopoulos Stavros-Richard G. , Chroneos Alexander , Angeletos Theoharis , Sarlis Nicholas V. , Londos Charalampos A.
Published: November 2020

We investigated, experimentally as well as theoretically, defect structures in electron irradiated Czochralski-grown silicon (Cz-Si) containing carbon. Infrared spectroscopy (IR) studies observed a band at 1020 cm−1 arisen in the spectra around 300 °C. Its growth occurs concomitantly with the decay out of the well-known vacancy-oxygen (VO) defect, with a Local Vibrational Mode (LVM) at 830 cm−1 and carbon interstitial-oxygen interstitial (CiOi) defect with a LVM at 862 cm−1, in silicon (Si). The main purpose of this work is to establish the origin of the 1020 cm−1 band. One potential candidate is the carbon interstitial-dioxygen (CiO2i) defect since it is expected to form upon annealing out of the CiOi pair. To this end, systematic density functional theory (DFT) calculations were used to predict the lowest energy structure of the (CiO2i) defect in Si. Thereafter, we employed the dipole–dipole interaction method to calculate the vibrational frequencies of the structure. We found that CiO2i defect has an LVM at ~1006 cm−1, a value very close to our experimental one. The analysis and study of the results lead us to tentatively correlate the 1020 cm−1 band with the CiO2i defect.
Effect of Annealing on Anisotropic Tensile Properties of Al–12%Si Alloy Fabricated by Laser Powder Bed Fusion
Authors: Liu Mulin , Wada Takafumi , Suzuki Asuka , Takata Naoki , Kobashi Makoto , Kato Masaki
Published: November 2020

In this study, we systematically investigated microstructures and tensile properties of an Al–12mass%Si alloy additive-manufactured by laser powder bed fusion (LPBF) process and subsequently annealed at various temperatures. Microstructure of the as-fabricated sample was characterized by a number of melt pools consisting of α-Al phases surrounded by Si eutectic phases. Fine Si precipitates were observed in the α-Al phase in the sample annealed at 200 °C. The eutectic Si phase appears to agglutinate, resulting in a coarsened Si phase formed at high temperatures above 300 °C. The initial cellular microstructure completely disappears and a number of coarsened Si phases and plate-shaped intermetallic phases (β-AlFeSi) were formed in the sample annealed at 530 °C. However, the grain morphology of the α-Al matrix slightly changed after the annealing at high temperatures. The as-fabricated specimen showed a high strength above 400 MPa and a low ductility of below 10% in total elongation. The tensile ductility varied depending on the tensile direction. The annealed specimens exhibited a lower tensile strength and larger elongation, whereas the direction dependence of the tensile properties was less pronounced in the specimens annealed at higher temperatures. The anisotropic tensile ductility can be rationalized by preferential fractures occurred around melt pool boundaries.
Development of Diagnostic Tests for Detection of SARS-CoV-2
Authors: Nguyen Ngan N. T. , McCarthy Colleen , Lantigua Darlin , Camci-Unal Gulden
Published: November 2020

One of the most effective ways to prevent the spread of the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is to develop accurate and rapid diagnostic tests. There are a number of molecular, serological, and imaging methods that are used to diagnose this infection in hospitals and clinical settings. The purpose of this review paper is to present the available approaches for detecting SARS-CoV-2 and address the advantages and limitations of each detection method. This work includes studies from recent literature publications along with information from the manufacturer’s manuals of commercially available SARS-CoV-2 diagnostic products. Furthermore, supplementary information from the Food & Drug Administration (FDA), Centers for Disease Control and Prevention (CDC), and World Health Organization (WHO) is cited. The viral components targeted for virus detection, the principles of each diagnostic technique, and the detection efficiency of each approach are discussed. The potential of using diagnostic tests that were originally developed for previous epidemic viruses is also presented.
Mitochondrial Sequencing of Missing Persons DNA Casework by Implementing Thermo Fisher’s Precision ID mtDNA Whole Genome Assay
Authors: Cuenca Daniela , Battaglia Jessica , Halsing Michelle , Sheehan Sandra
Published: November 2020

The advent of massively parallel sequencing (MPS) in the past decade has opened the doors to mitochondrial whole-genome sequencing. Mitochondrial (mt) DNA is used in forensics due to its high copy number per cell and maternal mode of inheritance. Consequently, we have implemented the Thermo Fisher Precision ID mtDNA Whole Genome panel coupled with the Ion Chef™ and Ion S5™ for MPS analysis in the California Department of Justice, Missing Persons DNA Program. Thirty-one mostly challenging samples (degraded, inhibited, low template, or mixed) were evaluated for this study. The majority of these samples generated single source full or partial genome sequences with MPS, providing information in cases where previously there was none. The quantitative and sensitive nature of MPS analysis was beneficial, but also led to detection of low-level contaminants. In addition, we found Precision ID to be more susceptible to inhibition than our legacy Sanger assay. Overall, the success rate (full single source hypervariable regions I and II (HVI/HVII) for Sanger and control region for MPS result) for these challenging samples increased from 32.3% with Sanger sequencing to 74.2% with the Precision ID assay. Considering the increase in success rate, the simple workflow and the higher discriminating potential of whole genome data, the Precision ID platform is a significant improvement for the CA Department of Justice Missing Persons DNA Program.
The Hell Creek Formation, Montana: A Stratigraphic Review and Revision Based on a Sequence Stratigraphic Approach
Authors: Fowler Denver
Published: November 2020

The Upper Maastrichtian fluvial Hell Creek Formation of the Fort Peck Lake area, Montana (and regional equivalents) is notable for its vertebrate fossils and for the K-Pg mass extinction at or near its upper contact. Despite intense study, internal stratigraphy of the Hell Creek Formation is still poorly constrained, hindering study. This work reviews the stratigraphy of the Hell Creek Formation, as currently understood, and proposes important revisions to the recently proposed type section, particularly concerning complexity of the Hell Creek Formation basal contact. This work also subdivides the Montanan Hell Creek Formation into four 4th order depositional sequences, superimposed over a 3rd order marine transgression. Sequence boundaries are defined by four, laterally continuous disconformities formed by pauses in the creation of accommodation space, marked by overlying amalgamated channel complexes, or less commonly, correlative interfluve paleosols. Cyclicity in Montana may be correlative with similar 4th order cyclicity and marine influence documented in North and South Dakota, Alberta, and Saskatchewan. Magnetostratigraphy and new biostratigraphic data support correlation of the upper Montanan sequence with the North Dakotan Cantapeta tongue (and overlying fines) and Canadian Scollard and Frenchman Formations.
Integrating Food Culture with Socio-Environmental Recovery: Case Study Perspectives from the Global South
Authors: Rekow Lea
Published: November 2020

This paper discusses how local-level food systems, social remediation and environmental restoration can be linked to increase stability and build resilience inside extremely vulnerable communities. Specifically, it details how food culture entwines with socio-environmental restoration to benefit three low-income urban and peri-urban communities located in Thailand, India and Brazil. It aims to add to an existing body of knowledge that resides at the nexus of food, socio-environmental restoration and informality. It details effective, proven initiatives that have been regionally replicated to support marginalized communities to better cope with the negative effects of simultaneous stressors. It posits that imaginative visioning can be applied to simultaneously cultivate food security, remediate neglected lands and improve socio-economic opportunity. It provides a contribution to the field of social-ecological restoration planning in relation to food studies in lowest-income contexts.
An Age-Period-Cohort Analysis of Biomarkers of Lifestyle-Related Diseases Using the National Health and Nutrition Survey in Japan, 1973–2018
Authors: Okui Tasuku
Published: November 2020

Studies of biomarkers of lifestyle-related diseases in Japanese cohorts are scarce. This study aimed to analyze trends in risk markers of lifestyle-related diseases using age-period-cohort (APC) analysis. Data on systolic blood pressure and BMI from 1973 to 2018 and serum glucose, triglyceride, and high-density lipoprotein cholesterol levels from 1989 to 2018 available from the National Health and Nutrition Survey were used. Values for each of the risk markers for each age, period, and cohort were estimated using APC analysis. For women, a decrease in all the risk markers of lifestyle-related diseases was observed in individuals born between the 1930s and approximately 1970. Therefore, female individuals born in approximately 1970 were considered to have the lowest risk of developing lifestyle-related and cardiovascular diseases. Meanwhile, the cohort effect on all the risk markers deteriorated for the younger cohorts, and changes in lifestyle behavior are needed for cohorts born more recently. For men, the trends in risk markers across the cohorts differed, and the relative risk of lifestyle-related diseases for each cohort differed according to disease. These results could help understand cohort-specific risks for lifestyle-related disease and enable identification of high-risk populations who could benefit from preventive measures.
A Framework of Spatio-Temporal Fusion Algorithm Selection for Landsat NDVI Time Series Construction
Authors: Guo Yangnan , Wang Cangjiao , Lei Shaogang , Yang Junzhe , Zhao Yibo
Published: November 2020

Spatio-temporal fusion algorithms dramatically enhance the application of the Landsat time series. However, each spatio-temporal fusion algorithm has its pros and cons of heterogeneous land cover performance, the minimal number of input image pairs, and its efficiency. This study aimed to answer: (1) how to determine the adaptability of the spatio-temporal fusion algorithm for predicting images in prediction date and (2) whether the Landsat normalized difference vegetation index (NDVI) time series would benefit from the interpolation with images fused from multiple spatio-temporal fusion algorithms. Thus, we supposed a linear relationship existed between the fusion accuracy and spatial and temporal variance. Taking the Spatial and Temporal Adaptive Reflectance Fusion Model (STARFM) and the Enhanced STARFM (ESTARFM) as basic algorithms, a framework was designed to screen a spatio-temporal fusion algorithm for the Landsat NDVI time series construction. The screening rule was designed by fitting the linear relationship between the spatial and temporal variance and fusion algorithm accuracy, and then the fitted relationship was combined with the graded accuracy selecting rule (R2) to select the fusion algorithm. The results indicated that the constructed Landsat NDVI time series by this paper proposed framework exhibited the highest overall accuracy (88.18%), and lowest omission (1.82%) and commission errors (10.00%) in land cover change detection compared with the moderate resolution imaging spectroradiometer (MODIS) NDVI time series and the NDVI time series constructed by a single STARFM or ESTARFM. Phenological stability analysis demonstrated that the Landsat NDVI time series established by multiple spatio-temporal algorithms could effectively avoid phenological fluctuations in the time series constructed by a single fusion algorithm. We believe that this framework can help improve the quality of the Landsat NDVI time series and fulfill the gap between near real-time environmental monitoring mandates and data-scarcity reality.
Thyroid Storm in Head and Neck Emergency Patients
Authors: Radhi Mohamed A. , Natesh Basaviah , Stimpson Paul , Hughes Jonathan , Vaz Francis , C. Dwivedi Raghav
Published: November 2020

Background: Thyroid storm is a rare but life-threatening emergency that prompts urgent intervention to halt its potentially disastrous outcomes. There is not much literature available on thyroid storm in head neck trauma and non-thyroid/parathyroid head neck surgery. Due to rarity of thyroid storm in head and neck trauma/surgery patients, its diagnosis becomes challenging, is often misdiagnosed and causes delay in the diagnosis and management. Therefore, the aim of this work was to compile, analyze and present details to develop a consensus and augment available literature on thyroid storm in this group of patients. Materials and methods: A comprehensive literature search of the last 30 years was performed on PUBMED/MEDLINE, EMBASE, CINAHL and Science Citation Index for thyroid storm using MeSH words and statistical analyses were performed. Results: Seven articles describing seven cases of thyroid storm were reviewed. All patients required medical management and one patient (14.3%) required adjunctive surgical management. Burch and Wartofsky Diagnostic criteria for thyroid storm were used in diagnosis of 42% patients. Time of diagnosis varied from immediately upon presentation to formulating a retrospective diagnosis of having a full-blown thyroid storm at 4 days post presentation. It was misdiagnosed and unthought of initially in majority of these cases, (71.4%) were not diagnosed in the first day of hospital stay. Conclusion: Early recognition of thyroid storm in head and neck patients markedly reduce morbidity/mortality. Albeit unexpected, it should be ruled out in any symptomatic head and neck trauma or post-surgery patient.
Mobile Application-Based Interventions for Chronic Pain Patients: A Systematic Review and Meta-Analysis of Effectiveness
Authors: Pfeifer Ann-Christin , Uddin Riaz , Schröder-Pfeifer Paul , Holl Felix , Swoboda Walter , Schiltenwolf Marcus
Published: November 2020

Chronic pain is one of the major causes of disability in the general population. Even though there are effective treatment options available for reducing symptoms, these treatments often do not have consistent lasting effects. As the usage of mobile devices has increased enormously during the last few years, mobile application-based treatment options are widespread. Such app-based programs are not yet empirically proven but might enable patients to become more independent in their pain management in order to prevent relapse. The aim of this meta-analysis was to summarize the literature on mobile application-based interventions for chronic pain patients. Therefore, three electronic bibliographic databases, PubMed, PsycINFO, and Web of Science, were searched for studies that investigated the effectiveness of mobile application-based intervention for chronic pain on pain intensity. The final sample comprised twenty-two studies, with a total of 4679 individuals. Twelve of these twenty-two studies used a randomized control trial (RCT) design, while ten studies only used an observational design. For all twenty-two studies, a small but significant effect (d = −0.40) was found when compared to baseline measures or control groups. The results suggest that apps-based treatment can be helpful in reducing pain, especially in the long-term.
Serum Levels of T Cell Immunoglobulin and Mucin-Domain Containing Molecule 3 in Patients with Systemic Lupus Erythematosus
Authors: Asano Tomoyuki , Matsuoka Naoki , Fujita Yuya , Matsumoto Haruki , Temmoku Jumpei , Yashiro-Furuya Makiko , Sato Shuzo , Suzuki Eiji , Kobayashi Hiroko , Watanabe Hiroshi , Migita Kiyoshi
Published: November 2020

Objective: T cell immunoglobulin and mucin-domain-containing molecule 3 (TIM-3) is implicated in the development of various autoimmune diseases. We aimed to investigate the levels of soluble TIM-3 (sTIM-3) and their associations between clinical parameters in patients with systemic lupus erythematosus (SLE). Methods: Serum samples were collected from 65 patients with SLE and 35 age-matched healthy controls (HCs). The SLE Disease Activity Index 2000 (SLEDAI-2K) and the Systemic Lupus International Collaborating Clinics (SLICC) damage index (SDI) were used to assess SLE disease activity and SLE-related organ damage. British Isles Lupus Assessment Group (BILAG)-2004 index was also used to assess SLE disease activity. Soluble TIM-3 (sTIM-3) in sera from patients with SLE and HCs were evaluated by enzyme-linked immunosorbent assay (ELISA). The results were compared with the clinical parameters of SLE including SLE disease activity. Results: Serum sTIM-3 levels in patients with SLE (median 2123 pg/mL (interquartile range (IQR), 229–7235)) were significantly higher than those in HCs (1363 pg/mL; IQR, 1097–1673; p = 0.0015). Serum levels of sTIM-3 were correlated with disease activity of SLE using the SLEDAI-2K score (p < 0.001, r = 0.53). The serum sTIM-3 levels in SLE patients with active renal disease (BILAG renal index A-B) were significantly higher than those without the active renal disease (BILAG renal index C–E). However, no significant difference was observed in serum sTIM-3 levels between SLE patients with and without active involvement in other organs (BILAG index). Serum sTIM-3 levels were significantly elevated in SLE patients with organ damage (2710 pg/mL; IQR, 256–7235) compared to those without organ damage (1532 pg/mL; IQR, 228–5274), as assessed by the SDI (p = 0.0102). Conclusions: Circulating sTIM-3 levels are elevated in SLE patients, and serum sTIM-3 levels are associated with SLE disease activity and SLE-related organ damage. The data indicate a possible link between the TIM-3/Gal-9 pathway and SLE clinical phenotypes, and further investigation of the TIM-3 pathway in SLE pathophysiology is warranted.
Low Body Fat Does Not Influence Recovery after Muscle-Damaging Lower-Limb Plyometrics in Young Male Team Sport Athletes
Authors: Fernandes John F. T. , Lamb Kevin L. , Twist Craig
Published: November 2020

Aim: This study assessed the influence of fat mass to fat-free mass ratio (FM:FFM) on recovery from plyometric exercise. Method: After assessment of body composition, 20 male team sport players (age 20.7 ± 1.1 years; body mass 77.1 ± 11.5 kg) were divided into low- (n = 10; 0.11 ± 0.03) and normal- (n = 10; 0.27 ± 0.09) fat groups based on FM:FFM ratio. Thereafter, participants completed measurements of knee extensor torque at 60 and 240°∙s−1, countermovement jump flight time, plasma creatine kinase (CK) activity and perceived muscle soreness (VAS) before and at 0, 24 and 48 h after 10 × 10 maximal plyometric vertical jumps. Results: Evidence of muscle damage was confirmed by alterations in VAS, peak torque at 60 and 240°∙s−1 and flight time at 0, 24 and 48 h after plyometric exercise (P < 0.05). CK was increased at 0 and 24 h (P < 0.05) but returned to baseline values by 48 h. No time by group effects were observed for any of the dependent variables (P > 0.05). Conclusion: The current findings indicate that while muscle damage was present after plyometric exercise, the magnitude was similar across the two body composition groups. Applied practitioners can allow for a similar recovery time after plyometric exercise in those with low and normal body fat.
First-Principle Studies on the Mechanical and Electronic Properties of AlxNiyZrz (x = 1~3, y = 1~2, z = 1~6) Alloy under Pressure
Authors: Yuan Xiaoli , Li Weikang , Wan Peng , Xue Mi-An
Published: November 2020

The elastic and electronic properties of AlxNiyZrz (AlNiZr, Al2NiZr6, AlNi2Zr, and Al5Ni2Zr) under pressure from 0 to 50 GPa have been investigated by using the density function theory (DFT) within the generalized gradient approximation (GGA). The elastic constants Cij (GPa), Shear modulus G (GPa), Bulk modulus B (GPa), Poisson’s ratio σ, Young’s modulus E (GPa), and the ratio of G/B have been studied under a pressure scale to 50 GPa. The relationship between Young’s modulus of AlxNiyZrz is Al5Ni2Zr > AlNiZr > Al2NiZr6 > AlNi2Zr, which indicates that the relationship between the stiffness of AlxNiyZrz is Al5Ni2Zr > AlNiZr > Al2NiZr6 > AlNi2Zr. The conditions are met at 30 and 50 GPa, respectively. What is more, the G/B ratios for AlNiZr, AlNi2Zr, Al2NiZr6, and Al5Ni2Zr classify these materials as brittle under zero pressure, while with the increasing of the pressure the G/B ratios of AlNiZr, AlNi2Zr, Al2NiZr6, and Al5Ni2Zr all become lower, which indicates that the pressure could enhance the brittle properties of these materials. Poisson’s ratio studies show that AlNiZr, AlNi2Zr, and Al2NiZr6 are all a central force, while Al5Ni2Zr is a non-central force pressure scale to 50 GPa. The energy band structure indicates that they are all metal. The relationship between the electrical conductivity of AlxNiyZrz is Al2NiZr6 > Al5Ni2Zr > AlNi2Zr > AlNiZr. What is more, compared with Al5Ni2Zr, AlNi2Zr has a smaller electron effective mass and larger atom delocalization. By exploring the elastic and electronic properties, they are all used as a superconducting material. However, Al5Ni2Zr is the best of them when used as a superconducting material.
On Optimal and Asymptotic Properties of a Fuzzy L2 Estimator
Authors: Yoon Jin Hee , Grzegorzewski Przemyslaw
Published: November 2020

A fuzzy least squares estimator in the multiple with fuzzy-input–fuzzy-output linear regression model is considered. The paper provides a formula for the L2 estimator of the fuzzy regression model. This paper proposes several operations for fuzzy numbers and fuzzy matrices with fuzzy components and discussed some algebraic properties that are needed to use for proving theorems. Using the proposed operations, the formula for the variance, provided and this paper, proves that the estimators have several important optimal properties and asymptotic properties: they are Best Linear Unbiased Estimator (BLUE), asymptotic normality and strong consistency. The confidence regions of the coefficient parameters and the asymptotic relative efficiency (ARE) are also discussed. In addition, several examples are provided including a Monte Carlo simulation study showing the validity of the proposed theorems.
Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
Authors: Muzzi Chiara , Fuoco Alessio , Monteleone Marcello , Esposito Elisa , Jansen Johannes C. , Tocci Elena
Published: November 2020

Global warming by greenhouse gas emissions is one of the main threats of our modern society, and efficient CO2 capture processes are needed to solve this problem. Membrane separation processes have been identified among the most promising technologies for CO2 capture, and these require the development of highly efficient membrane materials which, in turn, requires detailed understanding of their operation mechanism. In the last decades, molecular modeling studies have become an extremely powerful tool to understand and anticipate the gas transport properties of polymeric membranes. This work presents a study on the correlation of the structural features of different membrane materials, analyzed by means of molecular dynamics simulation, and their gas diffusivity/selectivity. We propose a simplified method to determine the void size distribution via an automatic image recognition tool, along with a consolidated Connolly probe sensing of space, without the need of demanding computational procedures. Based on a picture of the void shape and width, automatic image recognition tests the dimensions of the void elements, reducing them to ellipses. Comparison of the minor axis of the obtained ellipses with the diameters of the gases yields a qualitative estimation of non-accessible paths in the geometrical arrangement of polymeric chains. A second tool, the Connolly probe sensing of space, gives more details on the complexity of voids. The combination of the two proposed tools can be used for a qualitative and rapid screening of material models and for an estimation of the trend in their diffusivity selectivity. The main differences in the structural features of three different classes of polymers are investigated in this work (glassy polymers, superglassy perfluoropolymers and high free volume polymers of intrinsic microporosity), and the results show how the proposed computationally less demanding analysis can be linked with their selectivities.
Optimization of the Microwave Assisted Glycosylamines Synthesis Based on a Statistical Design of Experiments Approach
Authors: Tang Jo Sing Julia , Schade Kristin , Tepper Lucas , Chea Sany , Ziegler Gregor , Rosencrantz Ruben R.
Published: November 2020

Glycans carry a vast range of functions in nature. Utilizing their properties and functions in form of polymers, coatings or glycan derivatives for various applications makes the synthesis of modified glycans crucial. Since amines are easy to modify for subsequent reactions, we investigated regioselective amination conditions of different saccharides. Amination reactions were performed according to Kochetkov and Likhoshertov and accelerated by microwave irradiation. We optimized the synthesis of glycosylamines for N-acetyl-d-galactosamine, d-lactose, d-glucuronic acid and l-(−)-fucose using the design of experiments (DoE) approach. DoE enables efficient optimization with limited number of experimental data. A DoE software generated a set of experiments where reaction temperature, concentration of carbohydrate, nature of aminating agent and solvent were investigated. We found that the synthesis of glycosylamines significantly depends on the nature of the carbohydrate and on the reaction temperature. There is strong indication that high temperatures are favored for the amination reaction.
Suitability and Modification of Different Renewable Materials as Feedstock for Sustainable Flame Retardants
Authors: Gebke Stefan , Thümmler Katrin , Sonnier Rodolphe , Tech Sören , Wagenführ Andre , Fischer Steffen
Published: November 2020

Due to their chemical structure, conventional flame retardants are often toxic, barely biodegradable and consequently neither healthy nor environmentally friendly. Their use is therefore increasingly limited by regulations. For this reason, research on innovative flame retardants based on sustainable materials is the main focus of this work. Wheat starch, wheat protein, xylan and tannin were modified with phosphate salts in molten urea. The functionalization leads to the incorporation of phosphates (up to 48 wt.%) and nitrogen (up to 22 wt.%). The derivatives were applied on wood fibers and tested as flame retardants. The results indicate that these modified biopolymers can provide the same flame-retardant performances as commercial compounds currently used in the wood fiber industry. Besides, the flame retardancy smoldering effects may also be reduced compared to unmodified wood fibers depending on the used biopolymer. These results show that different biopolymers modified in phosphate/urea systems are a serious alternative to conventional flame retardants.
PSYCHE—A Valuable Experiment in Plant NMR-Metabolomics
Authors: Stark Pauline , Zab Caroline , Porzel Andrea , Franke Katrin , Rizzo Paride , Wessjohann Ludger A.
Published: November 2020

1H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for the metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. The new NMR “Pure Shift” methods improve spectral resolution by suppressing homonuclear coupling and turning multiplets into singlets. The PSYCHE (Pure Shift yielded by Chirp excitation) and the Zangger–Sterk pulse sequence were tested. The parameters of the more suitable PSYCHE experiment were optimized, and the extracts of 21 Hypericum species were measured. Different evaluation criteria were used to compare the suitability of the PSYCHE experiment with conventional 1H-NMR. The relationship between the integral of a signal and the related bin value established by linear regression demonstrates an equal representation of the integrals in binned PSYCHE spectra compared to conventional 1H-NMR. Using multivariate data analysis based on both techniques reveals comparable results. The obtained data demonstrate that Pure Shift spectra can support the evaluation of conventional 1H-NMR experiments.
Chemometric Screening of Fourteen Essential Oils for Their Composition and Biological Properties
Authors: Vella Filomena Monica , Calandrelli Roberto , Cautela Domenico , Fiume Immacolata , Pocsfalvi Gabriella , Laratta Bruna
Published: November 2020

Essential oils (EOs) obtained from aromatic plants are widely used worldwide, especially in cosmetic and food products due to their aroma and biological properties and health benefits. Some EOs have significant antimicrobial and antioxidant activities, and thus could effectively increase the shelf lives of foodstuff and beverages. In this study, fourteen essential oils (clove, eucalyptus, fennel, lavender, oregano, palmarosa, pepper, star anise, tea tree, turmeric, Chinese yin yang, Japanese yin yang, and ylang ylang) from different medicinal plant families were screened by gas-chromatography–mass spectrometry (GC–MS) for their different chemical profiles and bioassays were performed to assess their antifungal and antioxidant activities. The results obtained were assessed by principal component analysis (PCA). PCA distinguished six groups characterized by different terpene chemotypes. Amongst the EOs studied, the clove EO showed the strongest antioxidant activity characterized by an EC50 of 0.36 µL/mL. The oregano EO had the greatest antiyeast activity characterized by a minimal inhibitory concentration of 10 µL/mL. In conclusion, clove and oregano EOs are strong antifungal and antioxidant agents, respectively, with great potential in the food industry to avoid spoilage and to increase shelf life.
Zingerone [4-(3-Methoxy-4-hydroxyphenyl)-butan-2] Attenuates Lipopolysaccharide-Induced Inflammation and Protects Rats from Sepsis Associated Multi Organ Damage
Authors: Wali Adil Farooq , Rehman Muneeb U , Raish Mohammad , Kazi Mohsin , Rao Padma G. M. , Alnemer Osamah , Ahmad Parvaiz , Ahmad Ajaz
Published: November 2020

The present investigation aimed to evaluate the protective effect of Zingerone (ZIN) against lipopolysaccharide-induced oxidative stress, DNA damage, and cytokine storm in rats. For survival study the rats were divided into four groups (n = 10). The control group was treated with normal saline; Group II received an intraperitoneal (i.p) injection (10 mg/kg) of LPS as disease control. Rats in Group III were treated with ZIN 150 mg/kg (p.o) 2 h before LPS challenge and rats in Group IV were given ZIN only. Survival of the rats was monitored up to 96 h post LPS treatment. In another set, the animals were divided into four groups of six rats. Animals in Group I served as normal control and were treated with normal saline. Animals in Group II were treated with lipopolysaccharide (LPS) and served as disease control. Group III animals were treated with ZIN 2 h before LPS challenge. Group IV served as positive control and were treated with ZIN (150 mg/kg orally). The blood samples were collected and used for the analysis of biochemical parameters like alanine transaminase (ALT), alkaline phosphatase (ALP), aspartate transaminase (AST), blood urea nitrogen (BUN), Cr, Urea, lactate dehydrogenase (LDH), albumin, bilirubin (BIL), and total protein. Oxidative stress markers malondialdehyde (MDA), glutathione peroxidase (GSH), myeloperoxidase (MPO), and (DNA damage marker) 8-OHdG levels were measured in different organs. Level of nitric oxide (NO) and inflammatory markers like TNF-α, IL-1ß, IL-1α, IL-2, IL-6, and IL-10 were also quantified in plasma. Procalcitonin (PCT), a sepsis biomarker, was also measured. ZIN treatment had shown significant (p < 0.5) restoration of plasma enzymes, antioxidant markers and attenuated plasma proinflammatory cytokines and sepsis biomarker (PCT), thereby preventing the multi-organ and tissue damage in LPS-induced rats also confirmed by histopathological studies of different organs. The protective effect of ZIN may be due to its potent antioxidant potential. Thus ZIN can prevent LPS-induced oxidative stress as well as inflammatory and multi-organ damage in rats when administered to the LPS treated animals.
Quantitative NMR-Based Biomedical Metabolomics: Current Status and Applications
Authors: Crook Alexandra A. , Powers Robert
Published: November 2020

Nuclear Magnetic Resonance (NMR) spectroscopy is a quantitative analytical tool commonly utilized for metabolomics analysis. Quantitative NMR (qNMR) is a field of NMR spectroscopy dedicated to the measurement of analytes through signal intensity and its linear relationship with analyte concentration. Metabolomics-based NMR exploits this quantitative relationship to identify and measure biomarkers within complex biological samples such as serum, plasma, and urine. In this review of quantitative NMR-based metabolomics, the advancements and limitations of current techniques for metabolite quantification will be evaluated as well as the applications of qNMR in biomedical metabolomics. While qNMR is limited by sensitivity and dynamic range, the simple method development, minimal sample derivatization, and the simultaneous qualitative and quantitative information provide a unique landscape for biomedical metabolomics, which is not available to other techniques. Furthermore, the non-destructive nature of NMR-based metabolomics allows for multidimensional analysis of biomarkers that facilitates unambiguous assignment and quantification of metabolites in complex biofluids.
Solid Polymeric Nanoparticles of Albendazole: Synthesis, Physico-Chemical Characterization and Biological Activity
Authors: Racoviceanu Roxana , Trandafirescu Cristina , Voicu Mirela , Ghiulai Roxana , Borcan Florin , Dehelean Cristina , Watz Claudia , Aigner Zoltán , Ambrus Rita , Coricovac Dorina Elena , Cîrcioban Denisa , Mioc Alexandra , Szuhanek Camelia Alexandrina , Şoica Codruţa
Published: November 2020

Albendazole is a benzimidazole derivative with documented antitumor activity and low toxicity to healthy cells. The major disadvantage in terms of clinical use is its low aqueous solubility which limits its bioavailability. Albendazole was incorporated into stable and homogeneous polyurethane structures with the aim of obtaining an improved drug delivery system model. Spectral and thermal analysis was used to investigate the encapsulation process and confirmed the presence of albendazole inside the nanoparticles. The in vitro anticancer properties of albendazole encapsulated in polyurethane structures versus the un-encapsulated compound were tested on two breast cancer cell lines, MCF-7 and MDA-MB-231, in terms of cellular viability and apoptosis induction. The study showed that the encapsulation process enhanced the antitumor activity of albendazole on the MCF-7 and MDA-MB-23 breast cancer lines. The cytotoxic activity manifested in a concentration-dependent manner and was accompanied by changes in cell morphology and nuclear fragmentation.
A Direct and an Efficient Regioselective Synthesis of 1,2-Benzothiazine 1,1-dioxides, β-Carbolinones, Indolo[2,3-c]pyran-1-ones, Indolo[3,2-c]pyran-1-ones, Thieno[2,3-c]pyran-7-ones and Pyrano[3’,4’:4,5]imidazo[1,2-a]pyridin-1-ones via Tandem Stille/Heterocyclization Reaction
Authors: Jismy Badr , Cherry Khalil , Maaliki Carine , Inack Ngi Samuel , Abarbri Mohamed
Published: November 2020

A general regioselective one-pot synthesis of 1,2-benzothiazine 1,1-dioxides from 2-iodo benzenesulfonamide moieties and allenylstannanes is described using a domino Stille-like/Azacyclization reaction. The conditions developed also opened a novel access to β-carbolinones, indolopyranones, thienopyranones and pyrano-imidazopyridines.
Doxyl Nitroxide Spin Probes Can Modify Toxicity of Doxorubicin towards Fibroblast Cells
Authors: Czepas Jan , Matczak Karolina , Koceva-Chyła Aneta , Grobelski Bartłomiej , Jóźwiak Zofia , Gwoździński Krzysztof
Published: November 2020

The biological properties of doxyl stearate nitroxides (DSs): 5-DS, Met-12-DS, and 16-DS, commonly used as spin probes, have not been explored in much detail so far. Furthermore, the influence of DSs on the cellular changes induced by the anticancer drug doxorubicin (DOX) has not yet been investigated. Therefore, we examined the cytotoxicity of DSs and their ability to induce cell death and to influence on fluidity and lipid peroxidation (LPO) in the plasma membrane of immortalised B14 fibroblasts, used as a model neoplastic cells, susceptible to DOX-induced changes. The influence of DSs on DOX toxicity was also investigated and compared with that of a natural reference antioxidant α-Tocopherol. By employing the trypan blue exclusion test and double fluorescent staining, we found a significant level of cytotoxicity for DSs and showed that their ability to induce apoptosis and modify plasma membrane fluidity (measured fluorimetrically) is more potent than for α-Tocopherol. The most cytotoxic nitroxide was 5-DS. The electron paramagnetic resonance (EPR) measurements revealed that 5-DS was reduced in B14 cells at the fastest and Met-12-DS at the slowest rate. In the presence of DOX, DSs were reduced slower than alone. The investigated compounds, administered with DOX, enhanced DOX-induced cell death and demonstrated concentration-dependent biphasic influence on membrane fluidity. A-Tocopherol showed weaker effects than DSs, regardless the mode of its application—alone or with DOX. High concentrations of α-Tocopherol and DSs decreased DOX-induced LPO. Substantial cytotoxicity of the DSs suggests that they should be used more carefully in the investigations performed on sensitive cells. Enhancement of DOX toxicity by DSs showed their potential to act as chemosensitizers of cancer cells to anthracycline chemotherapy.
Efficient Synthesis of Novel 1,3,4-Oxadiazoles Bearing a 4-N,N-Dimethylaminoquinazoline Scaffold via Palladium-Catalyzed Suzuki Cross-Coupling Reactions
Authors: Wołek Barbara , Werłos Mateusz , Komander Magdalena , Kudelko Agnieszka
Published: November 2020

Two series of novel (symmetrical and unsymmetrical) quinazolinylphenyl-1,3,4-oxadiazole derivatives were synthesized using palladium-catalyzed Suzuki cross-coupling reactions. The presented synthetic methodology is based on the use of bromine-substituted 2-phenyl-4-N,N-dimethylaminoquinazolines and either a boronic acid pinacol ester or a diboronic acid bis(pinacol) ester of 2,5-diphenyl-1,3,4-oxadiazole. The reactions are conducted in a two-phase solvent system in the presence of catalytic amounts of [1,1′-bis(diphenylphosphino)ferrocene]-dichloropalladium(II), sodium carbonate, and tetrabutylammonium bromide, which plays the role of a phase-transfer catalyst. The luminescence properties of the obtained compounds are discussed in the context of applying these compounds in optoelectronics. Specifically, two highly-conjugated final products: N,N-dimethyl-2-phenyl-6-(4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl)quinazolin-4-amine (8f) and 6,6′-(4,4′-(1,3,4-oxadiazole-2,5-diyl)bis(4,1-phenylene))bis(N,N-dimethylquinazolin-4-amine (9f), which contain a 1,3,4-oxadiazole moiety connected to a quinazoline ring by a 1,4-phenylene linker at the 6 position, exhibit strong fluorescence emission and high quantum yields.
Insightful Valorization of the Biological Activities of Pani Heloch Leaves through Experimental and Computer-Aided Mechanisms
Authors: Banu Naureen , Alam Najmul , Nazmul Islam Mohammad , Islam Sanjida , Sakib Shahenur Alam , Hanif Nujhat Binte , Chowdhury Md. Riad , Tareq Abu Montakim , Hasan Chowdhury Kamrul , Jahan Shamima , Azad Afrina , Emran Talha Bin , Simal-Gandara Jesus
Published: November 2020

Pani heloch (Antidesma montanum) is traditionally used to treat innumerable diseases and is a source of wild vegetables for the management of different pathological conditions. The present study explored the qualitative phytochemicals; quantitative phenol and flavonoid contents; in vitro antioxidant, anti-inflammatory, and thrombolytic effects; and in vivo antipyretic and analgesic properties of the methanol extract of A. montanum leaves in different experimental models. The extract exhibited secondary metabolites including alkaloids, flavonoids, flavanols, phytosterols, cholesterols, phenols, terpenoids, glycosides, fixed oils, emodines, coumarins, resins, and tannins. Besides, Pani heloch showed strong antioxidant activity (IC50 = 99.00 µg/mL), while a moderate percentage of clot lysis (31.56%) in human blood and significant anti-inflammatory activity (p < 0.001) was achieved with the standard. Moreover, the analgesic and antipyretic properties appeared to trigger a significant response (p < 0.001) relative to in the control group. Besides, an in silico study of carpusin revealed favorable protein-binding affinities. Furthermore, the absorption, distribution, metabolism, excretion, and toxicity analysis and toxicological properties of all isolated compounds adopted Lipinski’s rule of five for drug-like potential and level of toxicity. Our research unveiled that the methanol extract of A. montanum leaves exhibited secondary metabolites that are a good source for managing inflammation, pyrexia, pain, and cellular toxicity. Computational approaches and further studies are required to identify the possible mechanism which responsible for the biological effects.
Foliar Application of 24-Epibrassinolide Improves Growth, Ascorbate-Glutathione Cycle, and Glyoxalase System in Brown Mustard (Brassica juncea (L.) Czern.) under Cadmium Toxicity
Authors: Alam Pravej , Kaur Kohli Sukhmeen , Al Balawi Thamer , Altalayan Fahad H. , Alam Prawez , Ashraf Muhammad , Bhardwaj Renu , Ahmad Parvaiz
Published: November 2020

Cadmium (Cd) metal toxicity is a crucial ecological matter that requires immediate efforts to mitigate it. Brassica juncea plants were exposed to Cd (0 and 200 µM as CdSO4) and foliar application of 24-Epibrassinolide (EBR) (0, 10−7 and 10−5 M). The toxic effect of Cd was evident in terms of declined growth and biomass yield, lowered levels of pigment content and chlorophyll fluorescence, and reduction in gas exchange attributes. The levels of proline and glycinebetaine increased in response to Cd treatment. There was an imperative rise in the contents of H2O2 and malondialdehyde as well as electrolyte leakage in the Cd-stressed plants. With the application of EBR, there was a significant replenishment in growth attributes and photosynthetic efficacy. The contents of ROS (reactive oxygen species) and malondialdehyde as well as electrolyte leakage were reduced by the hormone supplementation. Enhancement in the contents of glutathione and ascorbic acid, and the activities of enzymes of the antioxidative defense system and glyoxalase system was recorded in response to Cd as well as hormone treatment. The in situ levels of Cd in roots and shoot were augmented in response to Cd treatment, but were found to be lowered by the EBR application.
The Influence of Starch Modification with Amylosucrase Treatment on Morphological Features
Authors: Lee Hyeyoung , Park Inmyoung
Published: November 2020

Amylosucrase (AS) is a starch-modifying enzyme from Neisseria polysaccharea used to produce low-glycemic starches such as slowly digestible starch (SDS) and resistant starch (RS). The morphology of native, control, and AS-modified waxy corn starches (230 and 460 U) was examined using a particle size analyzer and field-emission scanning electron microscopy (FE-SEM). AS modification of the starch elongated the glucose and resulted in higher SDS and RS contents. The mean particle sizes of the control, 230 U-AS-, and 460 U-AS-treated starches were 56.6 µm, 128.0 µm, and 176.5 μm, respectively. The surface of the 460 U-AS-treated starch was entirely porous and coral-like, while the 230 U-AS-treated starch had a partial dense and flat surface which did not react with AS. FE-SEM of the granule cross section confirmed that the center contained a dense and flat region without any evidence of AS reaction to either of the AS-treated starches. It was assumed that the particle size and porous and sponge-like particle features might be related to the SDS and RS fractions.