bluuebunny/crossref_metadata_2025 huggingface dataset:
Stride Length Predicts Adverse Clinical Events in Older Adults: A Systematic Review and Meta-Analysis
Authors: Bytyçi Ibadete , Henein Michael Y
Published: June 2021

Background: This meta-analysis aims to estimate the power of walking stride length as a predictor of adverse clinical events in older adults. Methods: We searched all electronic databases until April 2021 for studies reporting stride length and other spatial gait parameters, including stride velocity, stride width, step width and stride variability, and compared them with clinical outcomes in the elderly. Meta-analyses of odds ratios (ORs) of effects of stride length on clinical outcomes used the generic inverse variance method and random model effects. Clinical outcomes were major adverse events (MAEs), physical disability and mortality. Results: Eleven cohort studies with 14,167 patients (mean age 75.4 ± 5.6 years, 55.8% female) were included in the analysis. At 33.05 months follow up, 3839 (27%) patients had clinical adverse events. Baseline stride length was shorter, WMD −0.15 (−0.19 to −0.11, p < 0.001), and stride length variability was higher, WMD 0.67 (0.33 to 1.01, p < 0.001), in fallers compared to non-fallers. Other gait parameters were not different between the two groups (p > 0.05 for all). Short stride length predicted MAE OR 1.36 (95% CI; 1.19 to 1.55, p < 0.001), physical disability OR 1.26 (95% CI; 1.11 to 1.44, p = 0.004) and mortality OR 1.69 (95% CI; 1.41 to 2.02, p < 0.001). A baseline normalized stride length ≤ 0.64 m was more accurate in predicting adverse clinical events, with summary sensitivity 65% (58–71%), specificity 72% (69–75%) and accuracy 75.5% (74.2–76.7%) compared to stride length variability 5.7%, with summary sensitivity 66% (61–70%), specificity 56% (54–58%) and accuracy 57.1% (55.5–58.6%). Conclusion: The results of this meta-analyses support the significant value of stride length for predicting life-threatening clinical events in older adults. A short stride length of ≤0.64 m accurately predicted clinical events, over and above other gait measures.
Acute Movement Disorders in Childhood
Authors: Garone Giacomo , Graziola Federica , Grasso Melissa , Capuano Alessandro
Published: June 2021

Acute-onset movement disorders (MDs) are an increasingly recognized neurological emergency in both adults and children. The spectrum of possible causes is wide, and diagnostic work-up is challenging. In their acute presentation, MDs may represent the prominent symptom or an important diagnostic clue in a broader constellation of neurological and extraneurological signs. The diagnostic approach relies on the definition of the overall clinical syndrome and on the recognition of the prominent MD phenomenology. The recognition of the underlying disorder is crucial since many causes are treatable. In this review, we summarize common and uncommon causes of acute-onset movement disorders, focusing on clinical presentation and appropriate diagnostic investigations. Both acquired (immune-mediated, infectious, vascular, toxic, metabolic) and genetic disorders causing acute MDs are reviewed, in order to provide a useful clinician’s guide to this expanding field of pediatric neurology.
Direct Comparison of Clinical Characteristics, Outcomes, and Risk Prediction in Patients with COVID-19 and Controls—A Prospective Cohort Study
Authors: Lampart Maurin , Rüegg Marco , Jauslin Andrea , Simon Noemi , Zellweger Núria , Eken Ceylan , Tschudin-Sutter Sarah , Bassetti Stefano , Rentsch Katharina , Siegemund Martin , Bingisser Roland , Nickel Christian , Osswald Stefan , Kuster Gabriela , Twerenbold Raphael
Published: June 2021

Most studies investigating early risk predictors in coronavirus disease 19 (COVID-19) lacked comparison with controls. We aimed to assess and directly compare outcomes and risk predictors at time of emergency department (ED) presentation in COVID-19 and controls. Consecutive patients presenting to the ED with suspected COVID-19 were prospectively enrolled. COVID-19-patients were compared with (i) patients tested negative (overall controls) and (ii) patients tested negative, who had a respiratory infection (respiratory controls). Primary outcome was the composite of intensive care unit (ICU) admission and death at 30 days. Among 1081 consecutive cases, 191 (18%) were tested positive for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and 890 (82%) were tested negative (overall controls), of which 323 (30%) had a respiratory infection (respiratory controls). Incidence of the composite outcome was significantly higher in COVID-19 (23%) as compared with the overall control group (10%, adjusted-HR 2.45 (95%CI, 1.61–3.74), p < 0.001) or the respiratory control group (10%, adjusted-HR 2.93 (95%CI, 1.66–5.17), p < 0.001). Blood oxygen saturation, age, high-sensitivity troponin, c-reactive protein, and lactate dehydrogenase were identified as the strongest predictors of poor outcome available at time of ED presentation in COVID-19 with highly comparable prognostic utility in overall and respiratory controls. In conclusion, patients presenting to the ED with COVID-19 have a worse outcome than controls, even after adjustment for differences in baseline characteristics. Most predictors of poor outcome in COVID-19 were not restricted to COVID-19, but of comparable prognostic utility in controls and therefore generalizable to unselected patients with suspected COVID-19.
Reconstitution of Polyketide-Derived Meroterpenoid Biosynthetic Pathway in Aspergillus oryzae
Authors: Awakawa Takayoshi , Abe Ikuro
Published: June 2021

The heterologous gene expression system with Aspergillus oryzae as the host is an effective method to investigate fungal secondary metabolite biosynthetic pathways for reconstruction to produce un-natural molecules due to its high productivity and genetic tractability. In this review, we focus on biosynthetic studies of fungal polyketide-derived meroterpenoids, a group of bioactive natural products, by means of the A. oryzae heterologous expression system. The heterologous expression methods and the biosynthetic reactions are described in detail for future prospects to create un-natural molecules via biosynthetic re-design.
Livelihood Improvement through Agroforestry Compared to Conventional Farming System: Evidence from Northern Irrigated Plain, Pakistan
Authors: Ahmad Shahzad , Caihong Zhang , Ekanayake E. M. B. P.
Published: June 2021

The concept of sustainable livelihood garnered a prominent status in humanitarian and international development organizations that aim to calculate and build a livelihood for agroforestry farmers. However, it is difficult to measure and analyze as well as visualize the data of livelihood improvement from agroforestry (AF). This paper comparatively assessed 400 smallholder farmers’ livelihood through AF and conventional farming (CF) systems in the Northern Irrigated Plain of Pakistan. The findings showed that AF has a mixed impact on farmers’ livelihood capital, including human, physical, natural, financial and social capital. Specifically, AF significantly improved financial capital in terms of timber, non-timber and fuel wood income. Furthermore, the physical capital (buffalo plough, generators and sprinklers), natural capital (the extent of cultivated land and land ownership; the number of households (HHs) growing vegetables, fruit crops and medicinal crops) and social capital (the number of social groups that HHs involved and number of HHs sharing crop seeds) of AF farmer HHs were significantly improved compared to those of CF farmers. However, the results show that financial capital gain through crop income, HHs owning high-value vehicles (tractors) and farmers trust and collective activities were significantly higher in CF farmers than AF ones. Therefore, to enhance the contribution of AF to rural livelihood, advanced extension services and government involvement on research planning and implementing are needed.
Does Land Expropriation Experience Increase Farmers’ Farmland Value Expectations? Empirical Evidence from the People’s Republic of China
Authors: Yan Zhongcheng , Wei Feng , Deng Xin , Li Chuan , Qi Yanbin
Published: June 2021

Understanding the formation mechanism of farmers’ farmland value expectations not only helps to evaluate farmers’ land resource allocation behaviors, but also enables the government to create better policies that can effectively guide and manage farmers’ land value expectations. Based on cross-sectional data from the 2015 China Household Finance Survey (CHFS) of rural residents, we used quantitative analysis models to identify the effect of farmers’ land expropriation experiences on their farmland value expectations, and the mechanisms of this effect. We found that after experiencing land expropriation, farmers’ farmland value expectations significantly increased; the effect was most pronounced in groups of farmers with low prior expectations. Land expropriation experience raises farmers’ farmland value expectations due to land scarcity. The use of monetized compensation in the process of land expropriation will significantly increase farmers’ farmland value expectations. The results suggest that land expropriation activities can directly change the land resource endowment of farmers, thereby stimulating farmers’ awareness of the need to protect their land rights and economic rights.
Influence of Build Orientation, Geometry and Artificial Saliva Aging on the Mechanical Properties of 3D Printed Poly(ε-caprolactone)
Authors: Pinho Ana C. , Piedade Ana P.
Published: June 2021

Additive manufacturing of polymers has evolved from rapid prototyping to the production of functional components/parts with applications in distinct areas, ranging from health to aeronautics. The possibility of producing complex customized geometries with less environmental impact is one of the critical factors that leveraged the exponential growth of this processing technology. Among the several processing parameters that influence the properties of the parts, the geometry (shape factor) is amid less reported. Considering the geometric complexity of the mouth, including the uniqueness of each teething, this study can contribute to a better understanding of the performance of polymeric devices used in the oral environment for preventive, restorative, and regenerative therapies. Thus, this work aims to evaluate 3D printed poly(ε-caprolactone) mechanical properties with different build orientations and geometries. Longitudinal and transversal toolpaths produced specimens with parallelepiped and tubular geometry. Moreover, as it is intended to develop devices for dentistry, the influence of artificial saliva on mechanical properties was determined. The research concluded that the best mechanical properties are obtained for parallelepiped geometry with a longitudinal impression and that aging in artificial saliva negatively influences all the mechanical properties evaluated in this study.
Accelerated Bone Induction of Adult Rat Compact Bone Plate Scratched by Ultrasonic Scaler Using Acidic Electrolyzed Water
Authors: Shakya Mamata , Murata Masaru , Yokozeki Kenji , Akazawa Toshiyuki , Nagayasu Hiroki , Adhikari Bhoj Raj , Upadhyaya Chandan
Published: June 2021

Fresh compact bone, the candidate graft material for bone regeneration, is usually grafted for horizontal bone augmentation. However, the dense calcified structure inhibits the release of growth factors and limits cellular and vascular perfusion. We aimed to create mechano-chemically altered dense skull bone by ultrasonic treatment, along with partial demineralization using commercially available acidic electrolyzed water (AEW). The parietal skull bone of an 11-month-old Wistar rat was exposed and continuously treated with a piezoelectric ultrasonic scaler tip for 1 min, using AEW (pH 2.3) or distilled water (DW, pH 5.6) as irrigants. Treated parietal bone was removed, cut into plates (5 × 5 × 1 mm3), grafted into the back subcutaneous tissues of syngeneic rats, and explanted at 1, 2, and 3 weeks. AEW bone showed an irregular surface, deep nano-microcracks, and decalcified areas. SEM-EDS revealed small amounts of residual calcium content in the AEW bone (0.03%) compared to the DW bone (0.86%). In the animal assay, the AEW bone induced bone at 2 weeks. Histomorphometric analysis showed that the area of new bone in the AEW bone at 2 and 3 weeks was significantly larger. This new combination technique of AEW-demineralization with ultrasonic treatment will improve the surface area and three-dimensional (3D) architecture of dense bone and accelerate new bone synthesis.
Influence of Natural Weather Conditions in the Long-Term Fracture Energy of Glass Fibre Reinforced Cement (GRC) Modified with Chemical Additions
Authors: Enfedaque Alejandro , Alberti Marcos G. , Gálvez Jaime C. , Mengie Shou
Published: June 2021

The use of glass fibre-reinforced cement (GRC) in structural elements has been limited due to the reduction in the mechanical properties of the material with aging. Chemical additions have been used to modify the cement mortar formulation in order to minimise such loss, but no conclusive results have been obtained yet. Moreover, the application of accelerated aging methods in such modified GRC formulations still poses several uncertainties. An experimental campaign seeking to assess the reduction in the fracture energy of two GRCs manufactured with modified matrixes after five years of exposure to natural environment was performed. Furthermore, a comparison with results from the literature that used accelerated aging methods was performed. The results show that the use of the chemical additives might be capable of maintaining to a notable extent the mechanical properties of GRC after five years of natural aging. Regarding the accelerated aging method by means of immersion in hot water tanks, it seemed that the equivalences applied in previous research accurately match the degradation of the material after natural exposure to weather. Additionally, a digital image correlation analysis showed that aged GRCs seemed to distribute damage in a smaller area than young GRCs.
Conformally Gated Surface Conducting Behaviors of Single-Walled Carbon Nanotube Thin-Film-Transistors
Authors: Kim Kyung-Tae , Lee Keon Woo , Moon Sanghee , Park Joon Bee , Park Chan-Yong , Nam Seung-Ji , Kim Jaehyun , Lee Myoung-Jae , Heo Jae Sang , Park Sung Kyu
Published: June 2021

Semiconducting single-walled carbon nanotubes (s-SWCNTs) have gathered significant interest in various emerging electronics due to their outstanding electrical and mechanical properties. Although large-area and low-cost fabrication of s-SWCNT field effect transistors (FETs) can be easily achieved via solution processing, the electrical performance of the solution-based s-SWCNT FETs is often limited by the charge transport in the s-SWCNT networks and interface between the s-SWCNT and the dielectrics depending on both s-SWCNT solution synthesis and device architecture. Here, we investigate the surface and interfacial electro-chemical behaviors of s-SWCNTs. In addition, we propose a cost-effective and straightforward process capable of minimizing polymers bound to s-SWCNT surfaces acting as an interfering element for the charge carrier transport via a heat-assisted purification (HAP). With the HAP treated s-SWCNTs, we introduced conformal dielectric configuration for s-SWCNT FETs, which are explored by a carefully designed wide array of electrical and chemical characterizations with finite-element analysis (FEA) computer simulation. For more favorable gate-field-induced surface and interfacial behaviors of s-SWCNT, we implemented conformally gated highly capacitive s-SWCNT FETs with ion-gel dielectrics, demonstrating field-effect mobility of ~8.19 cm2/V⋅s and on/off current ratio of ~105 along with negligible hysteresis.
Sintering Behavior, Thermal Expansion, and Environmental Impacts Accompanying Materials of the Al2O3/ZrO2 System Fabricated via Slip Casting
Authors: Zygmuntowicz Justyna , Gizowska Magdalena , Tomaszewska Justyna , Piotrkiewicz Paulina , Żurowski Radosław , Wachowski Marcin , Konopka Katarzyna
Published: June 2021

This work focuses on research on obtaining and characterizing Al2O3/ZrO2 materials formed via slip casting method. The main emphasis in the research was placed on environmental aspects and those related to the practical use of ceramic materials. The goal was to analyze the environmental loads associated with the manufacturing of Al2O3/ZrO2 composites, as well as to determine the coefficient of thermal expansion of the obtained materials, classified as technical ceramics. This parameter is crucial in terms of their practical applications in high-temperature working conditions, e.g., as parts of industrial machines. The study reports on the four series of Al2O3/ZrO2 materials differing in the volume content of ZrO2. The sintering process was preceded by thermogravimetric measurements. The fabricated and sintered materials were characterized by dilatometric study, scanning electron microscopy, X-ray diffraction, and stereological analysis. Further, life cycle assessment was supplied. Based on dilatometric tests, it was observed that Al2O3/ZrO2 composites show a higher coefficient of thermal expansion than that resulting from the content of individual phases. The results of the life cycle analysis showed that the environmental loads (carbon footprint) resulting from the acquisition and processing of raw materials necessary for the production of sinters from Al2O3 and ZrO2 are comparable to those associated with the production of plastic products such as polypropylene or polyvinyl chloride.
Estimating the Gerber-Shiu Function in Lévy Insurance Risk Model by Fourier-Cosine Series Expansion
Authors: Su Wen , Wang Yunyun
Published: June 2021

In this paper, we propose an estimator for the Gerber–Shiu function in a pure-jump Lévy risk model when the surplus process is observed at a high frequency. The estimator is constructed based on the Fourier–Cosine series expansion and its consistency property is thoroughly studied. Simulation examples reveal that our estimator performs better than the Fourier transform method estimator when the sample size is finite.
Edge Metric and Fault-Tolerant Edge Metric Dimension of Hollow Coronoid
Authors: Koam Ali N. A. , Ahmad Ali , Ibrahim Muhammad , Azeem Muhammad
Published: June 2021

Geometric arrangements of hexagons into six sides of benzenoids are known as coronoid systems. They are organic chemical structures by definition. Hollow coronoids are divided into two types: primitive and catacondensed coronoids. Polycyclic conjugated hydrocarbon is another name for them. Chemical mathematics piques the curiosity of scientists from a variety of disciplines. Graph theory has always played an important role in making chemical structures intelligible and useful. After converting a chemical structure into a graph, many theoretical and investigative studies on structures can be carried out. Among the different parameters of graph theory, the dimension of edge metric is the most recent, unique, and important parameter. Few proposed vertices are picked in this notion, such as all graph edges have unique locations or identifications. Different (edge) metric-based concept for the structure of hollow coronoid were discussed in this study.
Analgesic Effect of Combined Therapy with the Japanese Herbal Medicine “Yokukansan” and Electroacupuncture in Rats with Acute Inflammatory Pain
Authors: Ebihara Nachi , Ikemoto Hideshi , Adachi Naoki , Okumo Takayuki , Kimura Taro , Yusa Kanako , Hattori Satoshi , Manabe Atsufumi , Hisamitsu Tadashi , Sunagawa Masataka
Published: June 2021

Background: Japanese herbal medicine, called Kampo medicine, and acupuncture are mainly used in Japanese traditional medicine. In this experiment, the analgesic effect of Yokukansan (YKS) alone and a combination of YKS and electroacupuncture (EA) on inflammatory pain induced by formalin injection were examined. Methods: Animals were divided into four groups: a control group, formalin injection group (formalin), YKS-treated formalin group (YKS), and YKS- and EA-treated formalin group (YKS + EA). The duration of pain-related behaviors and extracellular signal-regulated protein kinase (ERK) activation in the spinal cord after formalin injection in the right hind paw were determined. Results: The duration of pain-related behaviors was dramatically prolonged in the late phase (10–60 min) in the formalin group. The YKS treatment tended to reduce (p = 0.08), whereas YKS + EA significantly suppressed the pain-related behaviors (p < 0.01). Immunohistochemical and Western blot analyses revealed that the number of phosphorylated ERK1/2 (pERK1/2)-positive cells and the pERK expression level, which were increased by formalin injection, were significantly inhibited by YKS (p < 0.05) and YKS + EA (p < 0.01). Conclusions: The YKS + EA combination therapy elicited an analgesic effect on formalin-induced acute inflammatory pain.
Medical Applications of Diode Lasers: Pulsed versus Continuous Wave (cw) Regime
Authors: Michalik Michał , Szymańczyk Jacek , Stajnke Michał , Ochrymiuk Tomasz , Cenian Adam
Published: June 2021

The paper deals with the medical application of diode-lasers. A short review of medical therapies is presented, taking into account the wavelength applied, continuous wave (cw) or pulsed regimes, and their therapeutic effects. Special attention was paid to the laryngological application of a pulsed diode laser with wavelength 810 nm, and dermatologic applications of a 975 nm laser working at cw and pulsed mode. The efficacy of the laser procedures and a comparison of the pulsed and cw regimes is presented and discussed.
Non-Invasive versus Invasive Samples for Zika Virus Surveillance: A Comparative Study in New Caledonia and French Guiana in 2015–2016
Authors: Fraiture Marie-Alice , Coucke Wim , Pol Morgane , Rousset Dominique , Gourinat Ann-Claire , Biron Antoine , Broeders Sylvia , Vandermassen Els , Dupont-Rouzeyrol Myrielle , Roosens Nancy H. C.
Published: June 2021

Zika virus, an arbovirus responsible for major outbreaks, can cause serious health issues, such as neurological diseases. In the present study, different types of samples (serum, saliva, and urine), collected in 2015–2016 in New Caledonia and French Guiana from 53 patients presenting symptoms and clinical signs triggered by arbovirus infections, were analyzed using a recently developed, and in-house validated, 4-plex RT-qPCR TaqMan method for simultaneous detection and discrimination of the Zika and Chikungunya viruses. Subsequently, statistical analyses were performed in order to potentially establish recommendations regarding the choice of samples type to use for an efficient and early stage Zika infection diagnosis. On this basis, the use of only urine samples presented the highest probability to detect viral RNA from Zika virus. Moreover, such a probability was improved using both urine and saliva samples. Consequently, the added value of non-invasive samples, associated with a higher acceptance level for collection among patients, instead of serum samples, for the detection of Zika infections was illustrated.
Predictive Modeling and Validation on Growth, Production of Asexual Spores and Ochratoxin A of Aspergillus Ochraceus Group under Abiotic Climatic Variables
Authors: Abdel-Hadi Ahmed , Alshehri Bader , Waly Mohammed , Aboamer Mohammed , Banawas Saeed , Alaidarous Mohammed , Palanisamy Manikandan , Awad Mohamed , Baazeem Alaa
Published: June 2021

This study aimed to generate predictive models for growth, sporulation, and ochratoxin A (OTA) production under abiotic climatic variables, including temperatures (15–35 °C) and water activity levels (0.99–0.90 aw) by Aspergillus ochraceus group. The data were divided into three sets: one for training, one for testing, and the third one for model validation. Optimum growth occurred at 0.95 aw and 25 °C and 0.95 aw and 30 °C for A. westerdijkiae and A. steynii, respectively. Significantly improved A. westerdijkiae and A. steynii spore production occurred at 0.95 aw and 20 °C and 0.90 aw and 35 °C, respectively. A. steynii and A. westerdijkiae produced the majority of OTA at 35 °C and 0.95 aw and 25–30 °C at 0.95–0.99 aw, respectively. The accuracy of the third-order polynomial regression model reached 96% in growth cases, 94.7% in sporulation cases, and 90.9% in OTA production cases; the regression coefficients (R2) ranged from 0.8819 to 0.9978 for the Aspergillus ochraceus group. A reliable agreement was reached between the predicted and observed growth, sporulation, and OTA production. The effects of abiotic climatic variables on growth, sporulation, and OTA production of A. ochraceus group have been effectively defined, and the models generated were responsible for adequately predicted and validated models against data from other strains within A. ochraceus group that had been published in the literature under the current treatments. These models could be successfully implemented to predict fungal growth and OTA contamination on food matrices for these strains under these conditions.
First Emergence of Resistance to Macrolides and Tetracycline Identified in Mannheimia haemolytica and Pasteurella multocida Isolates from Beef Feedlots in Australia
Authors: Alhamami Tamara , Chowdhury Piklu , Gomes Nancy , Carr Mandi , Veltman Tania , Khazandi Manouchehr , Mollinger Joanne , Deutscher Ania , Turni Conny , Mahdi Layla , Venter Henrietta , Abraham Sam , Djordjevic Steven , Trott Darren
Published: June 2021

Bovine respiratory disease (BRD) causes high morbidity and mortality in beef cattle worldwide. Antimicrobial resistance (AMR) monitoring of BRD pathogens is critical to promote appropriate antimicrobial stewardship in veterinary medicine for optimal treatment and control. Here, the susceptibility of Mannheimia haemolytica and Pasteurella multicoda isolates obtained from BRD clinical cases (deep lung swabs at post-mortem) among feedlots in four Australian states (2014–2019) was determined for 19 antimicrobial agents. The M. haemolytica isolates were pan-susceptible to all tested agents apart from a single macrolide-resistant isolate (1/88; 1.1%) from New South Wales (NSW). Much higher frequencies of P. multocida isolates were resistant to tetracycline (18/140; 12.9%), tilmicosin (19/140; 13.6%), tulathromycin/gamithromycin (17/140; 12.1%), and ampicillin/penicillin (6/140; 4.6%). Five P. multocida isolates (3.6%), all obtained from NSW in 2019, exhibited dual resistance to macrolides and tetracycline, and a further two Queensland isolates from 2019 (1.4%) exhibited a multidrug-resistant phenotype to ampicillin/penicillin, tetracycline, and tilmicosin. Random-amplified polymorphic DNA (RAPD) typing identified a high degree of genetic homogeneity among the M. haemolytica isolates, whereas P. multocida isolates were more heterogeneous. Illumina whole genome sequencing identified the genes msr(E) and mph(E)encoding macrolide resistance, tet(R)-tet(H) or tet(Y) encoding tetracycline resistance, and blaROB-1 encoding ampicillin/penicillin resistance in all isolates exhibiting a corresponding resistant phenotype. The exception was the tilmicosin-resistant, tulathromycin/gamithromycin-susceptible phenotype identified in two Queensland isolates, the genetic basis of which could not be determined. These results confirm the first emergence of AMR in M. haemolytica and P. multocida from BRD cases in Australia, which should be closely monitored.
Fluid and Solid Inclusions in Host Minerals of Permian Pegmatites from Koralpe (Austria): Deciphering the Permian Fluid Evolution during Pegmatite Formation
Authors: Krenn Kurt , Husar Martina , Mikulics Anna
Published: June 2021

Fluid inclusions (FIs) and associated solids in host minerals garnet, tourmaline, spodumene, and quartz from six pegmatite fields of Permian origin at Koralpe (Eastern Alps) have been investigated. Although pegmatites suffered intense Eoalpine high-pressure metamorphic overprint during the Cretaceous period, the studied samples originate from rock sections with well-preserved Permian magmatic textures. Magmatic low-saline aqueous FIs in garnet domains entrapped as part of an unmixed fluid together with primary N2-bearing FIs that originate from a host rock-derived CO2-N2 dominated high-grade metamorphic fluid. This CO2-N2 fluid is entrapped as primary FIs in garnet, tourmaline, and quartz. During host mineral crystallization, fluid mixing between the magmatic and the metamorphic fluid at the solvus formed CO2-N2-H2O–rich FIs of various compositional degrees that are preserved as pseudo-secondary inclusions in tourmaline, quartz, and as primary inclusions in spodumene. Intense fluid modification processes by in-situ host mineral–fluid reactions formed a high amount of crystal-rich inclusions in spodumene but also in garnet. The distribution of different types of FIs enables a chronology of pegmatite host mineral growth (garnet-tourmaline/quartz-spodumene) and their fluid chemistry is considered as having exsolved from the pegmatite parent melt together with the metamorphic fluid from the pegmatite host rocks. Minimum conditions for pegmatite crystallization of ca. 4.5–5.5 kbar at 650–750 °C have been constrained by primary FIs in tourmaline that, unlike to FIs in garnet, quartz, and spodumene, have not been affected by post-entrapment modifications. Late high-saline aqueous FIs, only preserved in the recrystallized quartz matrix, are related to a post-pegmatite stage during Cretaceous Eoalpine metamorphism.
A Low Energy Approach for the Preparation of Nano-Emulsions with a High Citral-Content Essential Oil
Authors: Pereira Suelen F. , Barroso Adenilson , Mourão Rosa H. V. , Fernandes Caio P.
Published: June 2021

Pectis elongata is found in the northern and northeastern regions of Brazil. It is considered a lemongrass due to its citric scent. The remarkable citral content and the wide antimicrobial properties and bioactive features of this terpene make this essential oil (EO) eligible for several industrial purposes, especially in cosmetics and phytotherapics. However, to address the problems regarding citral solubility, nano-emulsification is considered a promising strategy thanks to its improved dispersability. Thus, in this paper we propose a low-energy approach for the development of citral-based nano-emulsions prepared with P. elongata EO. The plant was hydrodistillated to produce the EO, which was characterized with a gas chromatograph coupled to mass spectrometry. The nano-emulsion prepared by a non-heated water titrating (low-energy) method was composed of 5% (w/w) EO, 5% (w/w) non-ionic surfactants and 90% (w/w) deionized water and was analyzed by dynamic light scattering. Levels of citral of around 90% (neral:geranial—4:5) were detected in the EO and no major alteration in the ratio of citral was observed after the nano-emulsification. The nano-emulsion was stable until the 14th day (size around 115 nm and polydispersity index around 0.2) and no major alteration in droplet size was observed within 30 days of storage. Understanding the droplet size distribution as a function of time and correlating it to concepts of compositional ripening, as opposing forces to the conventional Ostwald ripening destabilization mechanism, may open interesting approaches for further industrial application of novel, low-energy, ecofriendly approaches to high citral essential oil-based nano-emulsions based on lemongrass plants.
ChCl: Gly (DESs) Promote Environmentally Benign Synthesis of Xanthene Derivatives and Their Antitubercular Activity
Authors: Bhat Mashooq A. , Naglah Ahmed M. , Akber Ansari Siddique , Al-Tuwajiria Hanaa M. , Al-Dhfyan Abdullah
Published: June 2021

A ChCl: Gly (DESs) promoted environmentally benign method was developed for the first time using the reaction of aryl aldehydes and dimedone to give excellent yields of xanthene analogues. The major application of this present protocol is the use of green solvent, a wide range of substrate, short reaction times, ease of recovery, the recyclability of the catalyst, high reaction yield, and ChCl: Gly as an alternative catalyst and solvent. In addition to this, all the synthesized compounds were evaluated for their in vitro antimycobacterial activity against M. tuberculosis H37Ra (MTB) and M. bovis BCG strains. The compounds 3d, 3e, 3f, and 3j showed significant antitubercular activity against MTB and M. bovis strains with minimum inhibitory concentration (MIC) values of 2.5−15.10 µg/mL and 0.26–14.92 µg/mL, respectively. The compounds 3e, 3f, and 3j were found to be nontoxic against MCF-7, A549, HCT 116, and THP-1 cell lines. All the prepared compounds were confirmed by 1H NMR and 13C NMR analysis.
Phase Transitions and Electrochemical Properties of Ionic Liquids and Ionic Liquid—Solvent Mixtures
Authors: Cruz Carolina , Ciach Alina
Published: June 2021

Recent advances in studies of ionic liquids (IL) and ionic liquid–solvent mixtures are reviewed. Selected experimental, simulation, and theoretical results for electrochemical, thermodynamical, and structural properties of IL and IL-solvent mixtures are described. Special attention is paid to phenomena that are not predicted by the classical theories of the electrical double layer or disagree strongly with these theories. We focus on structural properties, especially on distribution of ions near electrodes, on electrical double layer capacitance, on effects of confinement, including decay length of a dissjoining pressure between confinig plates, and on demixing phase transition. In particular, effects of the demixing phase transition on electrochemical properties of ionic liquid–solvent mixtures for different degrees of confinement are presented.
Structural Insights into the Interactions of Digoxin and Na+/K+-ATPase and Other Targets for the Inhibition of Cancer Cell Proliferation
Authors: Ren Yulin , Wu Sijin , Burdette Joanna E. , Cheng Xiaolin , Kinghorn A. Douglas
Published: June 2021

Digoxin is a cardiac glycoside long used to treat congestive heart failure and found recently to show antitumor potential. The hydroxy groups connected at the C-12, C-14, and C-3′a positions; the C-17 unsaturated lactone unit; the conformation of the steroid core; and the C-3 saccharide moiety have been demonstrated as being important for digoxin’s cytotoxicity and interactions with Na+/K+-ATPase. The docking profiles for digoxin and several derivatives and Na+/K+-ATPase were investigated; an additional small Asn130 side pocket was revealed, which could be useful in the design of novel digoxin-like antitumor agents. In addition, the docking scores for digoxin and its derivatives were found to correlate with their cytotoxicity, indicating a potential use of these values in the prediction of the cancer cell cytotoxicity of other cardiac glycosides. Moreover, in these docking studies, digoxin was found to bind to FIH-1 and NF-κB but not HDAC, IAP, and PI3K, suggesting that this cardiac glycoside directly targets FIH-1, Na+/K+-ATPase, and NF-κB to mediate its antitumor potential. Differentially, digoxigenin, the aglycon of digoxin, binds to HDAC and PI3K, but not FIH-1, IAP, Na+/K+-ATPase, and NF-κB, indicating that this compound may target tumor autophagy and metabolism to mediate its antitumor propensity.
Cheminformatic Profiling and Hit Prioritization of Natural Products with Activities against Methicillin-Resistant Staphylococcus aureus (MRSA)
Authors: Oselusi Samson O. , Egieyeh Samuel A. , Christoffels Alan
Published: June 2021

Several natural products (NPs) have displayed varying in vitro activities against methicillin-resistant Staphylococcus aureus (MRSA). However, few of these compounds have not been developed into potential antimicrobial drug candidates. This may be due to the high cost and tedious and time-consuming process of conducting the necessary preclinical tests on these compounds. In this study, cheminformatic profiling was performed on 111 anti-MRSA NPs (AMNPs), using a few orally administered conventional drugs for MRSA (CDs) as reference, to identify compounds with prospects to become drug candidates. This was followed by prioritizing these hits and identifying the liabilities among the AMNPs for possible optimization. Cheminformatic profiling revealed that most of the AMNPs were within the required drug-like region of the investigated properties. For example, more than 76% of the AMNPs showed compliance with the Lipinski, Veber, and Egan predictive rules for oral absorption and permeability. About 34% of the AMNPs showed the prospect to penetrate the blood–brain barrier (BBB), an advantage over the CDs, which are generally non-permeant of BBB. The analysis of toxicity revealed that 59% of the AMNPs might have negligible or no toxicity risks. Structure–activity relationship (SAR) analysis revealed chemical groups that may be determinants of the reported bioactivity of the compounds. A hit prioritization strategy using a novel “desirability scoring function” was able to identify AMNPs with the desired drug-likeness. Hit optimization strategies implemented on AMNPs with poor desirability scores led to the design of two compounds with improved desirability scores.
Concise Synthesis of Both Enantiomers of Pilocarpine
Authors: Schmidt Theresa , Heise Niels , Merzweiler Kurt , Deigner Hans-Peter , Al-Harrasi Ahmed , Csuk René
Published: June 2021

Furan-2-carboxylic acid was used as a starting material for the synthesis of dehydro-homopilopic acid. Esterification, hydrogenation and enzymatic hydrolysis followed by the reduction of Weinreb amides and a single-step attachment of a 1-methyl-imidazole residue allowed for the concise synthesis of both enantiomers of pilocarpine.
Regression Analysis of Orthogonal, Cylindrical and Multivariable Color Parameters for Colorimetric Surface pH Measurement of Materials
Authors: Vizárová Katarína , Vajová Izabela , Krivoňáková Naďa , Tiňo Radko , Takáč Zdenko , Vodný Štefan , Katuščák Svetozár
Published: June 2021

The surface pH is a critical factor in the quality and longevity of materials and products. Traditional fast colorimetric pH detection-based tests such as water quality control or pregnancy tests, when results are determined by the naked eye, cannot provide quantitative values. Using standard pH papers, paper-printed comparison charts, or colorimetric microfluidic paper-based analytical devices is not suitable for such technological applications and quality management systems (QMSs) where the particular tested material should contain a suitable indicator in situ, in its structure, either before or after the process, the technology or the apparatus that are being tested. This paper describes a method based on the combination of impregnation of a tested material with a pH indicator in situ, its exposure to a process of technology whose impact on pH value is to be tested, colorimetric pH measurement, and approximation of pH value using derived pH characteristic parameters (pH-CPs) based on CIE orthogonal and cylindrical color variables. The hypotheses were experimentally verified using the methyl red pH indicator, impregnating the acid lignin-containing paper, and preparing a calibration sample set with pH in the range 4 to 12 using controlled alkalization. Based on the performed measurements and statistical evaluation, it can be concluded that the best pH-CPs with the highest regression parameters for pH are √∆E, ln (a),√∆H (ab), a/L, h/b and ln (b/a). The experimental results show that the presented method allows a good estimation of pH detection of the material surfaces.
A Review of Multiple Scale Fibrous and Composite Systems for Heating Applications
Authors: Moreira Inês Pimentel , Sanivada Usha Kiran , Bessa João , Cunha Fernando , Fangueiro Raul
Published: June 2021

Different types of heating systems have been developed lately, representing a growing interest in both the academic and industrial sectors. Based on the Joule effect, fibrous structures can produce heat once an electrical current is passed, whereby different approaches have been followed. For that purpose, materials with electrical and thermal conductivity have been explored, such as carbon-based nanomaterials, metallic nanostructures, intrinsically conducting polymers, fibers or hybrids. We review the usage of these emerging nanomaterials at the nanoscale and processed up to the macroscale to create heaters. In addition to fibrous systems, the creation of composite systems for electrical and thermal conductivity enhancement has also been highly studied. Different techniques can be used to create thin film heaters or heating textiles, as opposed to the conventional textile technologies. The combination of nanoscale and microscale materials gives the best heating performances, and some applications have already been proven, even though some effort is still needed to reach the industry level.
Synthesis of Chitosan-La2O3 Nanocomposite and Its Utility as a Powerful Catalyst in the Synthesis of Pyridines and Pyrazoles
Authors: Khalil Khaled D. , Riyadh Sayed M. , Jaremko Mariusz , Farghaly Thoraya A. , Hagar Mohamed
Published: June 2021

Recently, the development of nanocatalysts based on naturally occurring polysaccharides has received a lot of attention. Chitosan (CS), as a biodegradable and biocompatible polysaccharide, is considered to be an excellent template for the design of a hybrid biopolymer-based metal oxide nanocomposite. In this case, lanthanum oxide nanoparticles doped with chitosan at different weight percentages (5, 10, 15, and 20 wt% CS/La2O3) were prepared via a simple solution casting method. The prepared CS/La2O3 nanocomposite solutions were cast in a Petri dish in order to produce the developed catalyst, which was shaped as a thin film. The structural features of the hybrid nanocomposite film were studied by FTIR, SEM, and XRD analytical tools. FTIR spectra confirmed the presence of the major characteristic peaks of chitosan, which were modified by interaction with La2O3 nanoparticles. Additionally, SEM graphs showed dramatic morphological changes on the surface of chitosan, which is attributed to surface adsorption with La2O3 molecules. The prepared CS/La2O3 nanocomposite film (15% by weight) was investigated as an effective, recyclable, and heterogeneous base catalyst in the synthesis of pyridines and pyrazoles. The nanocomposite used was sufficiently stable and was collected and reused more than three times without loss of catalytic activity.
On the Inhibitability of Natural Products Isolated from Tetradium ruticarpum towards Tyrosine Phosphatase 1B (PTP1B) and α-Glucosidase (3W37): An In Vitro and In Silico Study
Authors: To Dao-Cuong , Bui Thanh Q. , Nhung Nguyen Thi Ai , Tran Quoc-Toan , Do Thi-Thuy , Tran Manh-Hung , Hien Phan-Phuoc , Ngu Truong-Nhan , Quy Phan-Tu , Nguyen The-Hung , Nguyen Huu-Tho , Nguyen Tien-Dung , Nguyen Phi-Hung
Published: June 2021

Folk experiences suggest natural products in Tetradium ruticarpum can be effective inhibitors towards diabetes-related enzymes. The compounds were experimentally isolated, structurally elucidated, and tested in vitro for their inhibition effects on tyrosine phosphatase 1B (PTP1B) and α-glucosidase (3W37). Density functional theory and molecular docking techniques were utilized as computational methods to predict the stability of the ligands and simulate interaction between the studied inhibitory agents and the targeted proteins. Structural elucidation identifies two natural products: 2-heptyl-1-methylquinolin-4-one (1) and 3-[4-(4-methylhydroxy-2-butenyloxy)-phenyl]-2-propenol (2). In vitro study shows that the compounds (1 and 2) possess high potentiality for the inhibition of PTP1B (IC50 values of 24.3 ± 0.8, and 47.7 ± 1.1 μM) and α-glucosidase (IC50 values of 92.1 ± 0.8, and 167.4 ± 0.4 μM). DS values and the number of interactions obtained from docking simulation highly correlate with the experimental results yielded. Furthermore, in-depth analyses of the structure–activity relationship suggest significant contributions of amino acids Arg254 and Arg676 to the conformational distortion of PTP1B and 3W37 structures overall, thus leading to the deterioration of their enzymatic activity observed in assay-based experiments. This study encourages further investigations either to develop appropriate alternatives for diabetes treatment or to verify the role of amino acids Arg254 and Arg676.
Green Tea Catechin Association with Ultraviolet Radiation-Induced Erythema: A Systematic Review and Meta-Analysis
Authors: Kapoor Mahendra P. , Sugita Masaaki , Fukuzawa Yoshitaka , Timm Derek , Ozeki Makoto , Okubo Tsutomu
Published: June 2021

Catechins are a part of the chemical family of flavonoids, a naturally occurring antioxidant, and a secondary metabolite in certain plants. Green tea catechins are well recognized for their essential anti-inflammatory, photo-protective, antioxidant, and chemo-preventive functions. Ultraviolet radiation is a principal cause of damage to the skin. Studies observed that regular intake of green tea catechins increased the minimal dose of radiation required to induce erythema. The objectives of this systematic review and meta-analysis are to determine the effectiveness of green tea catechins in cutaneous erythema and elucidate whether green tea catechin consumption protects against erythema (sunburn) inflammation. A comprehensive literature search was conducted to identify the relevant studies. Two researchers carried out independent screening, data extraction, and quality assessment according to the guidelines of Preferred Reporting Items for Systematic Reviews and Meta-Analysis (PRISMA). The pooled effect of green tea catechins on protection against erythema was assessed using approaches fixed-effects or random-effects model to quantify the effectiveness of green tea catechins in the erythema dose–response. Studies not be included in meta-analyses were summarized narratively. Six randomized controlled studies of enrolled studies regularly administrated green tea catechins orally for 6 to 12 weeks involving healthy volunteers comprising a total of 100 participants were included in the analysis. The results revealed green tea catechins have favorable protection against erythema inflammation even at increased minimal erythema dose (MED) of ultraviolet radiation. Meta-analysis results confirm oral supplementation of green tea catechins is highly effective at low-intensity ultraviolet radiation-induced erythema response (MED range; 1.25–1.30) compared to placebo, showing a significant pooling difference (p = 0.002) in erythema index (SMD: −0.35; 95% CI, −0.57 to −0.13; I2 = 4%, p = 0.40) in the random-effects model. The pro-inflammatory signaling pathways through oral supplementation with green tea catechins are an attractive strategy for photo-protection in healthy human subjects and could represent a complementary approach to topical sunscreens. Therefore, studies that involved green tea catechin in topical applications to human subjects were also evaluated separately, and their meta-analysis is presented as a reference. The evidence indicates that regular green tea catechin supplementation is associated with protection against UV-induced damage due to erythema inflammation.
Facile N9-Alkylation of Xanthine Derivatives and Their Use as Precursors for N-Heterocyclic Carbene Complexes
Authors: Mokfi Moloud , Rust Jörg , Lehmann Christian W. , Mohr Fabian
Published: June 2021

The xanthine-derivatives 1,3,7-trimethylxanthine, 1,3-dimethyl-7-benzylxanthine and 1,3-dimethyl-7-(4-chlorobenzyl)xanthine are readily ethylated at N9 using the cheap alkylating agents ethyl tosylate or diethyl sulfate. The resulting xanthinium tosylate or ethyl sulfate salts can be converted into the corresponding PF6− and chloride salts. The reaction of these xanthinium salts with silver(I) oxide results in the formation of different silver(I) carbene-complexes. In the presence of ammonia, ammine complexes [Ag(NHC)(NH3)]PF6 are formed, whilst with Et2NH, the bis(carbene) salts [Ag(NHC)2]PF6 were isolated. Using the xanthinium chloride salts neutral silver(I) carbenes [Ag(NHC)Cl] were prepared. These silver complexes were used in a variety of transmetallation reactions to give the corresponding gold(I), ruthenium(II) as well as rhodium(I) and rhodium(III) complexes. The compounds were characterized by various spectroscopic methods as well as X-ray diffraction.