bluuebunny/crossref_metadata_2025 huggingface dataset:
Assessing Influence Mechanism of Green Utilization of Agricultural Wastes in Five Provinces of China through Farmers’ Motivation-Cognition-Behavior
Authors: Yu Liying , Liu Hongda , Diabate Ardjouman , Qian Yuyao , Sibiri Hagan , Yan Bing
Published: May 2020

Using the theory of motivation, and the theory of planned behavior, this study establishes the “motivation-cognition-behavior” model of green utilization of agricultural waste from the perspective of farmers. In the motivational dimension, eight motivational factors were determined in three sub-dimensions of extrinsic motivation. In the cognitive dimension, three sub-dimensions of subjective norms, behavioral attitude, and perceived behavioral control are also determined. In the behavioral dimension, two sub-dimensions of utilization intention and utilization behavior are specified. Methodologically, a questionnaire on the green utilization of agricultural waste of 704 peasant households in five provinces of Jiangsu, Anhui, Shaanxi, Gansu, and Sichuan was administered. With the help of the structural equation model, the influence path and the internal mechanism was then analyzed. It is shown that: (1) in relation to the “motivational dimension → cognitive dimension,” extrinsic motivation significantly promotes the cultivation of farmers’ subjective norms, in which positive broken windows theory has a positive effect. In contrast, negative broken windows theory has a negative one. In intrinsic motivation, the behavior attitude of farmers is negative. In the response analysis, farmers can realize that their ability, self-efficacy, response efficacy, and response cost all have a positive impact on farmers’ perceived behavioral control. (2) In relation of the “cognitive dimension → behavioral dimension,” behavioral attitude slightly hinders utilization intention, while subjective norms and perceived behavioral control all contribute to a stronger utilization intention; the utilization intention maintains a positive correlation with the utilization behavior.
Using Local Toponyms to Reconstruct the Historical River Networks in Hubei Province, China
Authors: Zhong Aini , Wu Yukun , Nie Ke , Kang Mengjun
Published: May 2020

As an important data source for historical geography research, toponyms reflect the human activities and natural landscapes within a certain area and time period. In this paper, a novel quantitative method of reconstructing historical river networks using toponyms with the characteristics of water and direction is proposed. It is suitable for the study area which possesses rich water resources. To reconstruct the historical shape of the river network, (1) water-related toponyms and direction-related toponyms are extracted as two datasets based on the key words in each village toponym; (2) the feasibility of the river network reconstruction based on these toponyms is validated via a quantitative analysis, according to the spatial distributions of toponyms and rivers; (3) the reconstructed historical shape of the river network can be obtained via qualitative knowledge and geometrical analysis; and (4) the reconstructed rivers are visualized to display their general historical trends and shapes. The results of this paper demonstrate the global correlation and local differences between the toponyms and the river network. The historical river dynamics are revealed and can be proven by ancient maps and local chronicles. The proposed method provides a novel way to reconstruct historical river network shapes using toponym datasets.
Increased Thyroid Cancer Incidence in Volcanic Areas: A Role of Increased Heavy Metals in the Environment?
Authors: Malandrino Pasqualino , Russo Marco , Gianì Fiorenza , Pellegriti Gabriella , Vigneri Paolo , Belfiore Antonino , Rizzarelli Enrico , Vigneri Riccardo
Published: May 2020

Thyroid cancer incidence is significantly increased in volcanic areas, where relevant non-anthropogenic pollution with heavy metals is present in the environment. This review will discuss whether chronic lifelong exposure to slightly increased levels of metals can contribute to the increase in thyroid cancer in the residents of a volcanic area. The influence of metals on living cells depends on the physicochemical properties of the metals and their interaction with the target cell metallostasis network, which includes transporters, intracellular binding proteins, and metal-responsive elements. Very little is known about the carcinogenic potential of slightly increased metal levels on the thyroid, which might be more sensitive to mutagenic damage because of its unique biology related to iodine, which is a very reactive and strongly oxidizing agent. Different mechanisms could explain the specific carcinogenic effect of borderline/high environmental levels of metals on the thyroid, including (a) hormesis, the nonlinear response to chemicals causing important biological effects at low concentrations; (b) metal accumulation in the thyroid relative to other tissues; and (c) the specific effects of a mixture of different metals. Recent evidence related to all of these mechanisms is now available, and the data are compatible with a cause–effect relationship between increased metal levels in the environment and an increase in thyroid cancer incidence.
Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation
Authors: da Silva Joyce Kelly R. , Figueiredo Pablo Luis Baia , Byler Kendall G. , Setzer William N.
Published: May 2020

Essential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carried out using 171 essential oil components with SARS-CoV-2 main protease (SARS-CoV-2 Mpro), SARS-CoV-2 endoribonucleoase (SARS-CoV-2 Nsp15/NendoU), SARS-CoV-2 ADP-ribose-1″-phosphatase (SARS-CoV-2 ADRP), SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp), the binding domain of the SARS-CoV-2 spike protein (SARS-CoV-2 rS), and human angiotensin−converting enzyme (hACE2). The compound with the best normalized docking score to SARS-CoV-2 Mpro was the sesquiterpene hydrocarbon (E)-β-farnesene. The best docking ligands for SARS−CoV Nsp15/NendoU were (E,E)-α-farnesene, (E)-β-farnesene, and (E,E)−farnesol. (E,E)−Farnesol showed the most exothermic docking to SARS-CoV-2 ADRP. Unfortunately, the docking energies of (E,E)−α-farnesene, (E)-β-farnesene, and (E,E)−farnesol with SARS-CoV-2 targets were relatively weak compared to docking energies with other proteins and are, therefore, unlikely to interact with the virus targets. However, essential oil components may act synergistically, essential oils may potentiate other antiviral agents, or they may provide some relief of COVID-19 symptoms.
Metal Oxide Compact Electron Transport Layer Modification for Efficient and Stable Perovskite Solar Cells
Authors: Shahiduzzaman Md. , Fukaya Shoko , Muslih Ersan Y. , Wang Liangle , Nakano Masahiro , Akhtaruzzaman Md. , Karakawa Makoto , Takahashi Kohshin , Nunzi Jean-Michel , Taima Tetsuya
Published: May 2020

Perovskite solar cells (PSCs) have appeared as a promising design for next-generation thin-film photovoltaics because of their cost-efficient fabrication processes and excellent optoelectronic properties. However, PSCs containing a metal oxide compact layer (CL) suffer from poor long-term stability and performance. The quality of the underlying substrate strongly influences the growth of the perovskite layer. In turn, the perovskite film quality directly affects the efficiency and stability of the resultant PSCs. Thus, substrate modification with metal oxide CLs to produce highly efficient and stable PSCs has drawn attention. In this review, metal oxide-based electron transport layers (ETLs) used in PSCs and their systemic modification are reviewed. The roles of ETLs in the design and fabrication of efficient and stable PSCs are also discussed. This review will guide the further development of perovskite films with larger grains, higher crystallinity, and more homogeneous morphology, which correlate to higher stable PSC performance. The challenges and future research directions for PSCs containing compact ETLs are also described with the goal of improving their sustainability to reach new heights of clean energy production.
Single-Crown, Short and Ultra-Short Implants, in Association with Simultaneous Internal Sinus Lift in the Atrophic Posterior Maxilla: A Three-Year Retrospective Study
Authors: Lombardo Giorgio , Marincola Mauro , Signoriello Annarita , Corrocher Giovanni , Nocini Pier Francesco
Published: May 2020

As the atrophic posterior maxilla often presents serious limitations for dental implant procedures, a minimally invasive technique was proposed. The study aimed to retrospectively evaluate the outcomes of short and ultra-short locking-taper implants, placed in combination with a modified osteotome sinus floor elevation procedure (internal sinus lift technique) in the posterior maxilla. A total of 31 patients received 51 locking-taper implants. Clinical and radiographic examinations were performed before treatment, at loading time, and after three years. Seven implants of 8.0 mm, 23 implants of 6.0 mm, and 21 implants 5.0 mm in length were rehabilitated with single-crown restorations. Implant survival at three-year follow-up was 96.08%. Pre-operative residual crestal bone height of 5.2 (1.41) (median (interquartile range)) mm increased to 7.59 (1.97) mm at the 36-month follow-up, with an average intra-sinus bone height gain of 3.17 ± 1.13 (mean ± standard deviation) mm. Mean peri-implant crestal bone loss was 0.29 (0.46) mm and mean first bone-to-implant contact point shifted apically to 0.12 (0.34) mm. It can be suggested with confidence that implants used in the study, placed in conjunction with an internal sinus floor elevation technique, can be restored with single crowns as a predictable treatment for the edentulous regions of the posterior maxilla.
Zinc as a Therapeutic Agent in Bone Regeneration
Authors: O’Connor J. Patrick , Kanjilal Deboleena , Teitelbaum Marc , Lin Sheldon S. , Cottrell Jessica A.
Published: May 2020

Zinc is an essential mineral that is required for normal skeletal growth and bone homeostasis. Furthermore, zinc appears to be able to promote bone regeneration. However, the cellular and molecular pathways through which zinc promotes bone growth, homeostasis, and regeneration are poorly understood. Zinc can positively affect chondrocyte and osteoblast functions, while inhibiting osteoclast activity, consistent with a beneficial role for zinc in bone homeostasis and regeneration. Based on the effects of zinc on skeletal cell populations and the role of zinc in skeletal growth, therapeutic approaches using zinc to improve bone regeneration are being developed. This review focuses on the role of zinc in bone growth, homeostasis, and regeneration while providing an overview of the existing studies that use zinc as a bone regeneration therapeutic.
The Rapeseed Oil Based Organofunctional Silane for Stainless Steel Protective Coatings
Authors: Szubert Karol , Wojciechowski Jarosław , Majchrzycki Łukasz , Jurczak Wojciech , Lota Grzegorz , Maciejewski Hieronim
Published: May 2020

The earlier obtained organosilicon derivatives of rapeseed oil were used for the production of coatings protecting steel surface against corrosion. Vegetable oils have been hitherto used for temporary protection of metals against corrosion, while thanks to the synthesis of appropriate organosilicon derivatives, it is now possible to create durable protective coatings. Due to the presence of alkoxysilyl groups and the use of the sol-gel process, the coatings obtained were bonded to the steel surface. The effectiveness of the coatings was checked by electrochemical methods and steel surface analysis.
Manufacturing ZrB2–SiC–TaC Composite: Potential Application for Aircraft Wing Assessed by Frequency Analysis through Finite Element Model
Authors: Mohammadzadeh Behzad , Jung Sunghoon , Lee Tae Hyung , Le Quyet Van , Cha Joo Hwan , Jang Ho Won , Lee Sea-Hoon , Kang Junsuk , Shokouhimehr Mohammadreza
Published: May 2020

This study presents a new ultra-high temperature composite fabricated by using zirconium diboride (ZrB2), silicon carbide (SiC), and tantalum carbide (TaC) with the volume ratios of 70%, 20%, and 10%, respectively. To attain this novel composite, an advanced processing technique of spark plasma sintering (SPS) was applied to produce ZrB2–SiC–TaC. The SPS manufacturing process was achieved under pressure of 30 MPa, at 2000 °C for 5 min. The micro/nanostructure and mechanical characteristics of the composite were clarified using X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM), and nano-indentation. For further investigations of the product and its characteristics, X-ray fluorescence (XRF) analysis and X-ray photoelectron spectroscopy (XPS) were undertaken, and the main constituting components were provided. The composite was densified to obtain a fully-dense ternary; the oxide pollutions were wiped out. The mean values of 23,356; 403.5 GPa; and 3100 °C were obtained for the rigidity, elastic modulus, and thermal resistance of the ZrB2–SiC–TaC interface, respectively. To explore the practical application of the composite, the natural frequency of an aircraft wing considering three cases of materials: (i) with a leading edge made of ZrB2–SiC–TaC; (ii) the whole wing made of ZrB2–SiC–TaC; and (iii) the whole wing made of aluminum 2024-T3 were investigated employing a numerical finite element model (FEM) tool ABAQUS and compared with that of a wing of traditional materials. The precision of the method was verified by performing static analysis to obtain the responses of the wing including total deformation, equivalent stress, and strain. A comparison study of the results of this study and published literature clarified the validity of the FEM analysis of the current research. The composite produced in this study significantly can improve the vibrational responses and structural behavior of the aircraft’s wings.
Development of Bonded/Riveted Steel Anchorages of Prestressed CFRP Strips for Concrete Strengthening
Authors: Piątek Bartosz , Siwowski Tomasz , Michałowski Jerzy , Błażewicz Stanisław
Published: May 2020

CFRP (carbon fiber reinforced polymer) strips are currently often used to strengthen reinforced concrete structures in flexure. In order to ensure effective strengthening, proper connection between FRP material and concrete structure is needed. CFRP strips can be applied passively (only by bonding to the concrete surface) or actively (by prestressing before bonding). In the case of passive strengthening, CFRP strips connecting by bonding to the surface along the strengthened element are usually sufficient. However, active (prestressing) CFRP strips should be additionally anchored at their ends. Anchoring of unidirectional CFRP strips to the reinforced concrete is difficult because of their weak properties in transverse directions. The paper presents a development of mechanical steel anchorages used in an active CFRP flexural strengthening system for reinforced concrete structures. The anchorages were made of steel plates connected to CFRP strips with steel rivets and epoxy adhesive. They were developed within series of tests on specimens from small-scale to full-scale tested in an axial tensile scheme. The paper describes successive modifications of the anchorages as well as the results of full-scale tests. The final version of the anchorage developed during the research had a tensile failure force of 185 kN, which is sufficient value for CFRP strengthening purposes.
Water Decontamination with Magnetic Particles by Adsorption and Chemical Degradation. Influence of the Manufacturing Parameters
Authors: Augusto Paulo A , Castelo-Grande Teresa , Vargas Diana , Hernández Lorenzo , Merchán Leticia , Estevez Angel M , Gómez Juan , Compaña José M , Barbosa Domingos
Published: May 2020

Many different processes for manufacturing of magnetic particles are present in scientific literature. However, the large majority are not able to be applied to large-scale real operations. In this study, we present an experiment undertaken to determine advisable values and options for the main variables and factors for the application of the reverse co-precipitation method to produce magnetic particles for real environmental applications. In such, we have tried a conjugation of values/factors that has led to 12 main experiments and production of 12 different particles. After an initial study concerning their main characteristics, these 12 different particles were applied for the sorption removal of COD from real wastewater samples (efficiencies between 70% and 81%) and degradation of Methylene blue by Fenton reaction (degradation efficiencies up to 100%). The main conclusion from this work is that the best set of values depends on the target environmental application, and this set of values were determined for the two applications studied.
Susceptibility of HepG2 Cells to Silver Nanoparticles in Combination with other Metal/Metal Oxide Nanoparticles
Authors: Męczyńska-Wielgosz Sylwia , Wojewódzka Maria , Matysiak-Kucharek Magdalena , Czajka Magdalena , Jodłowska-Jędrych Barbara , Kruszewski Marcin , Kapka-Skrzypczak Lucyna
Published: May 2020

The fast-growing use of nanomaterials in everyday life raises the question about the safety of their use. Unfortunately, the risks associated with the use of nanoparticles (NPs) have not yet been fully assessed. The majority of studies conducted so far at the molecular and cellular level have focused on a single-type exposure, assuming that NPs act as the only factor. In the natural environment, however, we are likely exposed to a mixture of nanoparticles, whose interactions may modulate their impact on living organisms. This study aimed to evaluate the toxicological effects caused by in vitro exposure of HepG2 cells to AgNPs in combination with AuNPs, CdTe quantum dot (QD) NPs, TiO2NPs, or SiO2NPs. The results showed that the toxicity of nanoparticle binary mixtures depended on the type and ratio of NPs used. In general, the toxicity of binary mixtures of NPs was lower than the sum of toxicities of NPs alone (protective effect).
An Experimental Study on the Ductility and Flexural Toughness of Ultrahigh-Performance Concrete Beams Subjected to Bending
Authors: Yang In-Hwan , Park Jihun , Bui The Quang , Kim Kyoung-Chul , Joh Changbin , Lee Hyungbae
Published: May 2020

Ultrahigh-performance concrete (UHPC) and high-strength concrete (HSC) are currently widely used because of their distinct superior properties. Thus, a comprehensive comparison of the flexural behavior of UHPC and HSC beams is presented in this study. Nine UHPC beams and three HSC beams were subjected to pure bending tests to investigate the effect of various reinforcement ratios and steel fiber volume contents on the cracking and failure patterns, load-deflection behavior, ductility, and flexural toughness of these beams. The addition of steel fibers in the UHPC improved the energy absorption capacity of the beams, causing the UHPC beams to fail via rebar fracture. The deflection and curvature ductility indices were determined and compared in this study. The ductility indices of the HSC beam tended to decrease sharply as the rebar ratio increased, whereas those of the UHPC beam did not show a clear trend with respect to the rebar ratio. In addition, a comparison between the results in this study and the results from previous studies was performed. In this study, the addition of steel fiber contents up to 1.5% in UHPC increased the load capacity, ductility, and flexural toughness of the UHPC beams, whereas the addition of a steel fiber content of 2.0% did not significantly increase the ductility or flexural toughness of the UHPC beams.
Fatigue Crack Growth Behaviour of Precipitate-Strengthened CuNi2Si Alloy under Different Loading Modes
Authors: Yang Bing , Li Yifan , Qin Yahang , Zhang Jiwang , Feng Bo , Liao Zhen , Xiao Shoune , Yang Guangwu , Zhu Tao
Published: May 2020

In this study, fatigue crack tests of CuNi2Si alloys using the replica technique under symmetrical tensile-compression loading, and rotational-bending loading were carried out with the same nominal stress amplitude. Observation and analysis results indicate that under different load types, the cracks display a trend of slow initiation growth and then rapid growth. The critical point is identified at the approximate value of 0.8 of the fatigue life fraction, and the crack growth rate of the sample under tensile-compression load is approximately an order of magnitude higher than that under rotational-bending load, resulting in the average life of the former being significantly shorter than the latter. Combining the observation results of the fractographical analysis and the surface-etched sample replica film, it can be seen that whether it is a tensile-compression load or a rotational-bending load, cracks mainly propagate in intergranular mode after initiation.
Stem Cell Clinical Trials in Spinal Cord Injury: A Brief Review of Studies in the United States
Authors: Platt Andrew , David Brian T. , Fessler Richard G.
Published: May 2020

Background: Although many therapeutic approaches have been attempted to treat spinal cord injury, cellular transplantation offers the greatest promise in reconstituting the architecture of the damaged cord. Methods: A literature review was conducted to search for clinical trials investigating stem cells as treatment for spinal cord injury in the United States. Results: Overall, eight studies met inclusion criteria. Of the included studies, four were identified as being terminated, suspended, or not yet recruiting. Two studies were identified as currently recruiting, including one phase one trial evaluating stereotactic injections of human spinal cord-derived neural stem cells in patients with chronic spinal cord injuries, and one trial of transplantation of autologous bone marrow derived stem cells via paraspinal injections, intravenous injections, and intranasal placement. One study was identified as an active study, a phase one trial of intrathecal injection of 100 million autologous, ex-vivo expanded, adipose-derived mesenchymal stem cells. One trial that was listed as completed is a phase 1/2a, dose escalation study, investigating stereotactic injection of human embryonic stem cell derived oligodendrocyte progenitor cells. Conclusions: Although few significant publications have emerged to this point, current trial results are promising.
Towards Electrochemical Water Desalination Techniques: A Review on Capacitive Deionization, Membrane Capacitive Deionization and Flow Capacitive Deionization
Authors: Folaranmi Gbenro , Bechelany Mikhael , Sistat Philippe , Cretin Marc , Zaviska Francois
Published: May 2020

Electrochemical water desalination has been a major research area since the 1960s with the development of capacitive deionization technique. For the latter, its modus operandi lies in temporary salt ion adsorption when a simple potential difference (1.0–1.4 V) of about 1.2 V is supplied to the system to temporarily create an electric field that drives the ions to their different polarized poles and subsequently desorb these solvated ions when potential is switched off. Capacitive deionization targets/extracts the solutes instead of the solvent and thus consumes less energy and is highly effective for brackish water. This paper reviews Capacitive Deionization (mechanism of operation, sustainability, optimization processes, and shortcomings) with extension to its counterparts (Membrane Capacitive Deionization and Flow Capacitive Deionization).
Tailored CNTs Buckypaper Membranes for the Removal of Humic Acid and Separation of Oil-In-Water Emulsions
Authors: Elnabawy Eman , Elsherbiny Ibrahim M. A. , Abdelsamad Ahmed M. A. , Anis Badawi , Hassan Abdelwahab , Ulbricht Mathias , Khalil Ahmed S. G.
Published: May 2020

Carbon nanotubes (CNTs) are a robust material and proven as a promising candidate for a wide range of electronic, optoelectronic and environmental applications. In this work, two different methods were utilized for the preparation of CNTs exhibiting different aspect ratios via chemical vapor deposition (CVD). The as-prepared CNTs were analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM), N2adsorption isotherms, thermogravimetric analysis and Raman spectroscopy in order to investigate their morphological and structural properties. Free-standing CNTs “buckypaper” membranes were fabricated, characterized and tailored to meet the requirements of two applications, i.e., (1) the removal of humic acid (HA) from water and (2) separation of oil-in-water emulsions. It was revealed that the hydrophobic buckypapers showed high separation performance for Shell oil-in-water emulsions filtration, with up to 98% through the accumulation of oil droplets onto the membrane surface. The absorption capacity of buckypaper membranes for various organic liquids (oil, chloroform and toluene) was evaluated over 10 absorption cycles to investigate their recyclability and robustness. Moreover, surface modification was introduced to the pristine CNTs to increase their surface hydrophilicity and improve the pure water permeability of buckypapers. These modified buckypapers showed high flux for HA solutions and excellent HA rejection efficiency up to 95%via size exclusion and electrostatic repulsion mechanisms.
Concentration Gradient Constructions Using Inertial Microfluidics for Studying Tumor Cell–Drug Interactions
Authors: Shen Shaofei , Zhang Fangjuan , Gao Mengqi , Niu Yanbing
Published: May 2020

With the continuous development of cancer therapy, conventional animal models have exposed a series of shortcomings such as ethical issues, being time consuming and having an expensive cost. As an alternative method, microfluidic devices have shown advantages in drug screening, which can effectively shorten experimental time, reduce costs, improve efficiency, and achieve a large-scale, high-throughput and accurate analysis. However, most of these microfluidic technologies are established for narrow-range drug-concentration screening based on sensitive but limited flow rates. More simple, easy-to operate and wide-ranging concentration-gradient constructions for studying tumor cell–drug interactions in real-time have remained largely out of reach. Here, we proposed a simple and compact device that can quickly construct efficient and reliable drug-concentration gradients with a wide range of flow rates. The dynamic study of concentration-gradient formation based on successive spiral mixer regulations was investigated systematically and quantitatively. Accurate, stable, and controllable dual drug-concentration gradients were produced to evaluate simultaneously the efficacy of the anticancer drug against two tumor cell lines (human breast adenocarcinoma cells and human cervical carcinoma cells). Results showed that paclitaxel had dose-dependent effects on the two tumor cell lines under the same conditions, respectively. We expect this device to contribute to the development of microfluidic chips as a portable and economical product in terms of the potential of concentration gradient-related biochemical research.
Nutraceuticals and Metastasis Development
Authors: Saftić Martinović Lara , Peršurić Željka , Pavelić Krešimir
Published: May 2020

Nutrigenomics is a discipline that studies the effects of various dietary components on gene expression and molecular mechanisms via “omics” technologies. Many studies are focused on revealing the pathways of the anticancer properties of various nutraceuticals. However, it has been shown that metastasis, a multifactorial disease that develops from primary tumors in cascades, is responsible for almost 90% of cancer deaths. Regrettably, the effects of consumption of different nutraceuticals on metastasis development have not yet been sufficiently explored. A few studies on the subject have revealed the promotional effects of some nutraceuticals on metastasis development. Additionally, it has been shown that certain compounds can have beneficial effects on reduction of the primary tumor, but afterwards promote the spread of metastases. Therefore, in this review we discuss results published in the past five years focused on the effects of different nutraceuticals on metastasis development.
Patterned Superhydrophobic SERS Substrates for Sample Pre-Concentration and Demonstration of Its Utility through Monitoring of Inhibitory Effects of Paraoxon and Carbaryl on AChE
Authors: Yamaguchi Umi , Ogawa Maki , Takei Hiroyuki
Published: May 2020

We describe a patterned surface-enhanced Raman spectroscopy (SERS) substrate with the ability to pre-concentrate target molecules. A surface-adsorbed nanosphere monolayer can serve two different functions. First, it can be made into a SERS platform when covered by silver. Alternatively, it can be fashioned into a superhydrophobic surface when coated with a hydrophobic molecular species such as decyltrimethoxy silane (DCTMS). Thus, if silver is patterned onto a latter type of substrate, a SERS spot surrounded by a superhydrophobic surface can be prepared. When an aqueous sample is placed on it and allowed to dry, target molecules in the sample become pre-concentrated. We demonstrate the utility of the patterned SERS substrate by evaluating the effects of inhibitors to acetylcholinesterase (AChE). AChE is a popular target for drugs and pesticides because it plays a critical role in nerve signal transduction. We monitored the enzymatic activity of AChE through the SERS spectrum of thiocholine (TC), the end product from acetylthiocholine (ATC). Inhibitory effects of paraoxon and carbaryl on AChE were evaluated from the TC peak intensity. We show that the patterned SERS substrate can reduce both the necessary volumes and concentrations of the enzyme and substrate by a few orders of magnitude in comparison to a non-patterned SERS substrate and the conventional colorimetric method.
A Novel Tool for Visualization of Water Molecular Structure and Its Changes, Expressed on the Scale of Temperature Influence
Authors: Kovacs Zoltan , Pollner Bernhard , Bazar George , Muncan Jelena , Tsenkova Roumiana
Published: May 2020

Aquaphotomics utilizes water-light interaction for in-depth exploration of water, its structure and role in aqueous and biologic systems. The aquagram, a major analytical tool of aquaphotomics, allows comparison of water molecular structures of different samples by comparing their respective absorbance spectral patterns. Temperature is the strongest perturbation of water changing almost all water species. To better interpret and understand spectral patterns, the objective of this work was to develop a novel, temperature-scaled aquagram that provides standardized information about changes in water molecular structure caused by solutes, with its effects translated to those which would have been caused by respective temperature changes. NIR spectra of Milli-Q water in the temperature range of 20–70 °C and aqueous solutions of potassium chloride in concentration range of 1 to 1000 mM were recorded to demonstrate the applicability of the proposed novel tool. The obtained results presented the influence of salt on the water molecular structure expressed as the equivalent effect of temperature in degrees of Celsius. The temperature-based aquagrams showed the well-known structure breaking and structure making effects of salts on water spectral pattern, for the first time presented in the terms of temperature influence on pure water. This new method enables comparison of spectral patterns providing a universal tool for evaluation of various bio-aqueous systems which can provide better insight into the system’s functionality.
Crystal Structure and Hirshfeld Surface Analysis of Acetoacetanilide Based Reaction Products
Authors: Naghiyev Farid N. , Cisterna Jonathan , Khalilov Ali N. , Maharramov Abel M. , Askerov Rizvan K. , Asadov Khammed A. , Mamedov Ibrahim G. , Salmanli Khaver S. , Cárdenas Alejandro , Brito Ivan
Published: May 2020

We report an unprecedented multicomponent reaction of acetoacetanilide with malononitrile leading to a structurally novel bicyclic product (9) in a high yield. The structure has been confirmed by X-ray crystallography and comparative Hirshfeld surface analysis of 5-cyano-2-hydroxy-2-methyl-N-phenyl-4-(yridine-4-yl)-6-(thiophen-2-yl)-3,4-dihydro-2H-pyran-3-carboxamide 2, 5-cyano-2-hydroxy-2-methyl-6-oxo-N-phenyl-4-(thiophen-2-yl)piperidine-3-carboxamide 4 and 2-(8-amino-7,8a-dicyano-1-imino-4a-methyl-3-oxo-2-phenyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2H)-ylidene)-N-phenylacetamide 9.
Steric and Electronic Effect of Cp-Substituents on the Structure of the Ruthenocene Based Pincer Palladium Borohydrides
Authors: Safronov Sergey V. , Osipova Elena S. , Nelyubina Yulia V. , Filippov Oleg A. , Barakovskaya Irina G. , Belkova Natalia V. , Shubina Elena S.
Published: May 2020

Ruthenocene-based PCPtBu pincer ligands were used to synthesize novel pincer palladium chloride RcF[PCPtBu]PdCl (2a) and two novel palladium tetrahydroborates RcF[PCPtBu]Pd(BH4) (3a) and Rc*[PCPtBu]Pd(BH4) (3b), where RcF[PCPtBu] = κ3-{2,5-(tBu2PCH2)2-C5H2}Ru(CpF) (CpF = C5Me4CF3), and Rc*[PCPtBu] = κ3-{2,5-(tBu2PCH2)2C5H2}Ru(Cp*) (Cp* = C5Me5). These coordination compounds were characterized by X-ray, NMR and FTIR techniques. Analysis of the X-ray data shows that an increase of the steric bulk of non-metalated cyclopentadienyl ring in 3a and 3b relative to non-substituted Rc[PCPtBu]Pd(BH4) analogue (3c; where Rc[PCPtBu] = κ3-{2,5-(tBu2PCH2)2C5H2}Ru(Cp), Cp = C5H5) pushes palladium atom from the middle plane of the metalated Cp ring in the direction opposite to the ruthenium atom. This displacement increases in the order 3c < 3b < 3a following the order of the Cp-ring steric volume increase. The analysis of both X-ray and IR data suggests that BH4 ligand in both palladium tetrahydroborates 3a and 3b has the mixed coordination mode η1,2. The strength of the BH4 bond with palladium atom increases in the order Rc[PCPtBu]Pd(BH4) < Rc*[PCPtBu]Pd(BH4) < RcF[PCPtBu]Pd(BH4) that appears to be affected by both steric and electronic properties of the ruthenocene moiety.
Structural Study of the Compounds Formed in the Reactions of FeCl3·6H2O with Ni(OH)2 in the Presence of Dithiolenes HSRSH (R = C6H2Cl2 or C6H4)
Authors: Delgado Esther , Hernández Elisa , Pérez María , Perles Josefina , Zamora Félix
Published: May 2020

In our attempts to prepare coordination polymers by reaction of FeCl3·6H2O and Ni(OH)2 in the presence of dithiolenes HSC6H2X2SH (X = Cl or H), several ion pairs of compounds containing the anionic entity [Ni(SC6H2X2S)2]− were obtained instead. It was also found that other species without dithiolene ligands were formed in these reactions, giving rise to different ion pairs and a tetrametallic cluster. The careful isolation of the different types of crystalline solids allowed the characterization of all of the resulting compounds by single crystal X-ray diffraction (SCXRD). In order to establish the amount of nickel and iron present in the crystals, complementary total reflection X-ray fluorescence (TXRF) analyses were performed. The eight different structural types that were obtained are described and compared with related ones found in the literature.
Application of Natural Pigments in Ordinary Cooked Ham
Authors: Dias Sandra , Castanheira Elisabete M. S. , Fortes A. Gil , Pereira David M. , Rodrigues A. Rita O. , Pereira Regina , Gonçalves M. Sameiro T.
Published: May 2020

The possibility of obtaining a carmine or pink color on ordinary cooked ham by applying natural dyes from three plant species, namely red radish (Raphanus sativus L.), hibiscus (Roselle sabdariffa L.) and red beetroot (Beta vulgaris L.), was investigated. The extracts were evaluated for the stability at physical-chemical parameters and subjected to cytotoxicity assays in the gastric cell line AGS Encapsulation of the extracts in soybean lecithin liposomes and maltodextrin microcapsules was performed. Lyophilized extracts before and after encapsulation in maltodextrin were applied in the formulation of ordinary cooked ham and used in a pilot scale of production. The color of cooked ham samples from different assays was evaluated visually and by colorimetry. The results suggest that the coloration of ordinary cooked ham obtained with extracts of red beetroot is very promising for future applications in this type of meat product.
Center-of-Mass iso-Energetic Collision-Induced Decomposition in Tandem Triple Quadrupole Mass Spectrometry
Authors: Rubino Federico Maria
Published: May 2020

Two scan modes of the triple quadrupole tandem mass spectrometer, namely Collision Induced Dissociation Precursor Ion scan and Neutral Loss scan, allow selectively pinpointing, in a complex mixture, compounds that feature specific chemical groups, which yield characteristic fragment ions or are lost as distinctive neutral fragments. This feature of the triple quadrupole tandem mass spectrometer allows the non-target screening of mixtures for classes of components. The effective (center-of-mass) energy to achieve specific fragmentation depends on the inter-quadrupole voltage (laboratory-frame collision energy) and on the masses of the precursor molecular ion and of the collision gas, through a non-linear relationship. Thus, in a class of homologous compounds, precursor ions activated at the same laboratory-frame collision energy face different center-of-mass collision energy, and therefore the same fragmentation channel operates with different degrees of efficiency. This article reports a linear equation to calculate the laboratory-frame collision energy necessary to operate Collision-Induced Dissociation at the same center-of-mass energy on closely related compounds with different molecular mass. A routine triple quadrupole tandem mass spectrometer can operate this novel feature (iso-energetic collision-induced dissociation scan; i-CID) to analyze mixtures of endogenous metabolites by Precursor Ion and Neutral Loss scans. The latter experiment also entails the hitherto unprecedented synchronized scanning of all three quadrupoles of the triple quadrupole tandem mass spectrometer. To exemplify the application of this technique, this article shows two proof-of-principle approaches to the determination of biological mixtures, one by Precursor Ion analysis on alpha amino acid derivatized with a popular chromophore, and the other on modified nucleosides with a Neutral Fragment Loss scan.
A Herbal Mixture from Propolis, Pomegranate, and Grape Pomace Endowed with Anti-Inflammatory Activity in an In Vivo Rheumatoid Arthritis Model
Authors: Parisi Valentina , Vassallo Antonio , Pisano Claudio , Signorino Giacomo , Cardile Francesco , Sorrentino Milena , Colelli Fabiana , Fucci Alessandra , D’Andrea Egildo Luca , De Tommasi Nunziatina , Braca Alessandra , De Leo Marinella
Published: May 2020

Rheumatoid arthritis (RA) is a chronic inflammatory autoimmune disease characterized by the production of inflammatory factors. In order to overcome the side effects of currently used anti-inflammatory drugs, several attempts have been made to identify natural products capable of relieving RA symptoms. In this work, a herbal preparation consisting of propolis, pomegranate peel, and Aglianico grape pomace (PPP) extracts (4:1:1) was designed and evaluated for its effect on a murine collagen-induced arthritis (CIA) model. Firstly, the chemical contents of four different Italian propolis collected in the Campania region (Italy) were here reported for the first time. LC-MS analyses showed the presence of 38 constituents, identified in all propolis extracts, belonging to flavonoids and phenolic acids classes. The Pietradefusi extract was the richest one and thus was selected to design the PPP preparation for the in vivo assay. Our results highlight the impact of PPP on RA onset and progression. By using in vivo CIA models, the treatment with PPP resulted in a delayed onset of the disease and alleviated the severity of the clinical symptoms. Furthermore, we demonstrated that early PPP treatment was associated with a reduction in serum levels of IL-17, IL-1b, and IL-17–triggering cytokines.
Exploring Structure-Property Relationships in a Bio-Inspired Family of Bipodal and Electronically-Coupled Bistriphenylamine Dyes for Dye-Sensitized Solar Cell Applications
Authors: Al-Faouri Tamara , Buguis Francis L. , Azizi Soldouz Saba , Sarycheva Olga V. , Hussein Burhan A. , Mahmood Reeda , Koivisto Bryan D.
Published: May 2020

A bio-inspired family of organic dyes with bichromic-bipodal architectures were synthesized and tested in dye-sensitized solar cells (DSSC). These dyes are comprised of a D-π-D-A motif with two triphenylamine (TPA) units acting as donors (D) and two cyanoacetic acid acceptors (A) capable of binding to a titania semiconductor. The role of the thiophene π-spacer bridging the two TPA units was examined and the distal TPA (relative to TiO2) was modified with various substituents (-H, -OMe, -SMe, -OHex, -3-thienyl) and contrasted against benchmark L1. It was found that the two TPA donor units could be tuned independently, where π-spacers can tune the proximal TPA and R-substituents can tune the distal TPA. The highest performing DSSCs were those with -SMe, 3-thienyl, and -H substituents, and those with one spacer or no spacers. The donating abilities of R-substituents was important, but their interactions with the electrolyte was more significant in producing high performing DSSCs. The introduction of one π-spacer provided favourable electronic communication within the dye, but more than one was not advantageous.
Chiral Phase Transfer Catalysis in the Asymmetric Synthesis of a 3,3-Disubstituted Isoindolinone and Determination of Its Absolute Configuration by VCD Spectroscopy
Authors: Monaco Guglielmo , Tiffner Maximilian , Mola Antonia , Herrebout Wouter , Waser Mario , Massa Antonio
Published: May 2020

In this work we report our endeavors toward the development of an asymmetric synthesis of a 3,3-disubstituted isoindolinone, dimethyl 2-(1-methyl-3-oxoisoindolin-1-yl)malonate, via asymmetric cascade reaction of 2-acetylbenzonitrile with dimethylmalonate and the determination of its absolute configuration (AC) by vibrational circular dichroism (VCD). Bifunctional ammonium salts, derived from trans-1,2-cyclohexanediamine in combination with inorganic bases under phase transfer conditions, were the most effective catalytic systems, leading to the target in high yields and moderate enantioselectivity. An efficient process of heterochiral crystallization allowed the increase of the enantiopurity up to 96% ee and in an acceptable overall yield. An important aim of the present work is the comparison of different VCD methodologies for AC determination of the target compound.
Experimental Comparative Study of Dynamic Behavior in Solution Phase of C-Tetra(phenyl)resorcin[4]arene and C-Tetra(phenyl)pyrogallol[4]arene
Authors: Casas-Hinestroza José Luis , Vela Suazo Miguel Ángel , Maldonado Villamil Mauricio
Published: May 2020

The synthesis of phenyl-resorcinarenes and pyrogallolarenes is known to produce a conformational mixture of cone and chair isomers. Depending on the synthesis conditions the composition of the conformational mixture is variable; however, the cone conformer is the greatest proportion of phenyl-resorcin[4]arenes and chair conformer of pyrogallol[4]arenes. The experimental evidence suggests that phenyl-substituted resorcinarene and pyrogallolarene exist as a dynamic boat in solution.
The Influence of Various N-Heterocyclic Carbene Ligands on Activity of Nitro-Activated Olefin Metathesis Catalysts
Authors: Pieczykolan Michał , Czaban-Jóźwiak Justyna , Malinska Maura , Woźniak Krzysztof , Dorta Reto , Rybicka Anna , Kajetanowicz Anna , Grela Karol
Published: May 2020

A set of nitro-activated ruthenium-based Hoveyda-Grubbs type olefin metathesis catalysts bearing sterically modified N-hetero-cyclic carbene (NHC) ligands have been obtained, characterised and studied in a set of model metathesis reactions. It was found that catalysts bearing standard SIMes and SIPr ligands (4a and 4b) gave the best results in metathesis of substrates with more accessible C–C double bonds. At the same time, catalysts bearing engineered naphthyl-substituted NHC ligands (4d–e) exhibited high activity towards formation of tetrasubstituted C–C double bonds, the reaction which was traditionally Achilles’ heel of the nitro-activated Hoveyda–Grubbs catalyst.
Regional Differences in the Association between Dietary Patterns and Muscle Strength in Korean Older Adults: Data from the Korea National Health and Nutrition Examination Survey 2014–2016
Authors: Seo Ae-Rim , Kim Mi-Ji , Park Ki-Soo
Published: May 2020

Objectives: Adequate nutrition is an important factor to prevent sarcopenia in older adults. The purpose of this study was to identify the regional differences in the association between dietary pattern and muscle strength in older Korean adults. Methods: This study was based on data from the Korea National Health and Nutrition Examination Survey (KNHANES) in 2014–2016. Muscle strength was measured by grip strength, and dietary patterns were derived by a cluster analysis using the k-means algorithm. Multiple logistic regression analyses were applied to determine the associations between factors (dietary patterns and residential areas) and grip strength. Results: Most participants in the rural area group (50.4%) had the Cluster Three dietary pattern (diet dominant in white rice and kimchi), while most people in the urban area group (43.8%) and the metropolitan area group (53.2%) had the Cluster One dietary pattern (diet dominant in fruits and fish). Those having poor hand grip strength represented 25.8% of the total in rural, 20.6% in urban, and 17.9% in metropolitan (p = 0.009) areas. Upon adjustment for socio-demographic characteristics, health behaviors, and co-morbidity, the odds ratio of Cluster Two (diet dominant in meat) was 1.601 (95%, CI: 1.001–2.563, p = 0.050) compared to the Cluster Three dietary pattern, but there was no significant difference in residence. Conclusions: Muscle strength in the elderly was more related to dietary pattern than was residence. Education and support for conveying the importance of protein intake in the elderly are required to motivate adequate nutrition. In addition, these actions should lead to prevention of muscle weakness and further prevent frailty.