bluuebunny/crossref_metadata_2025 huggingface dataset:
Protein Kinase CK2 Regulates Nerve/Glial Antigen (NG)2-Mediated Angiogenic Activity of Human Pericytes
Authors: Schmitt Beate M. , Boewe Anne S. , Becker Vivien , Nalbach Lisa , Gu Yuan , Götz Claudia , Menger Michael D. , Laschke Matthias W. , Ampofo Emmanuel
Published: June 2020

Protein kinase CK2 is a crucial regulator of endothelial cell proliferation, migration and sprouting during angiogenesis. However, it is still unknown whether this kinase additionally affects the angiogenic activity of other vessel-associated cells. In this study, we investigated the effect of CK2 inhibition on primary human pericytes. We found that CK2 inhibition reduces the expression of nerve/glial antigen (NG)2, a crucial factor which is involved in angiogenic processes. Reporter gene assays revealed a 114 bp transcriptional active region of the human NG2 promoter, whose activity was decreased after CK2 inhibition. Functional analyses demonstrated that the pharmacological inhibition of CK2 by CX-4945 suppresses pericyte proliferation, migration, spheroid sprouting and the stabilization of endothelial tubes. Moreover, aortic rings of NG2−/− mice showed a significantly reduced vascular sprouting when compared to rings of NG2+/+ mice, indicating that NG2 is an important regulator of the angiogenic activity of pericytes. In vivo, implanted Matrigel plugs containing CX-4945-treated pericytes exhibited a lower microvessel density when compared to controls. These findings demonstrate that CK2 regulates the angiogenic activity of pericytes through NG2 gene expression. Hence, the inhibition of CK2 represents a promising anti-angiogenic strategy, because it does not only target endothelial cells, but also vessel-associated pericytes.
Anthropometric Measurements and Frailty in Patients with Liver Diseases
Authors: Nishikawa Hiroki , Yoh Kazunori , Enomoto Hirayuki , Ikeda Naoto , Aizawa Nobuhiro , Koriyama Takashi , Nishimura Takashi , Nishiguchi Shuhei , Iijima Hiroko
Published: June 2020

There have been scarce data regarding the relationship between frailty and anthropometry measurements (AMs) in patients with chronic liver diseases (CLDs). We aimed to elucidate the influence of AMs on frailty in CLDs (median age = 66 years, 183 men and 192 women). AMs included arm circumference, triceps skinfold thickness, calf circumference (CC), waist circumference, and body mass index. Frailty assessment was done by using five phenotypes (body weight loss, exhaustion, decreased muscle strength, slow walking speed, and low physical activity). Robust (frailty point 0), prefrail (frailty point 1 or 2), and frailty (frailty point 3 or more) were observed in 63 (34.4%), 98 (53.6%), and 22 (12.0%) of males, respectively, and 63 (32.8%), 101 (52.6%), and 28 (14.6%) of females, respectively. In receiver operating characteristics (ROC) curve analyses for the presence of frailty, CC had the highest area under the ROC (AUC) both in male (AUC = 0.693, cutoff point = 33.7 cm) and female (AUC = 0.734, cutoff point = 33.4 cm) participants. In the multivariate analysis associated with frailty, for the male participants, only the presence of liver cirrhosis (p = 0.0433) was identified to be significant, while among the female participants, serum albumin (p = 0.0444) and CC (p = 0.0010) were identified to be significant. In conclusion, CC can be helpful for predicting frailty, especially in female CLD patients.
The Effect of Veneer Densification Temperature and Wood Species on the Plywood Properties Made from Alternate Layers of Densified and Non-Densified Veneers
Authors: Salca Emilia-Adela , Bekhta Pavlo , Seblii Yaroslav
Published: June 2020

In this study the properties of plywood manufactured from densified and non-densified veneer sheets and alternate layers of such veneers with and without densification using low amount of adhesive as a function of densification temperature and wood species were investigated. The plywood panels were made from rotary-cut birch and black alder veneers using urea-formaldehyde (UF) adhesive. Veneer sheets with thickness of 1.5 mm were subjected to the thermal-compression at three different temperatures while keeping constant the pressure during a same time span. Five-layers plywood panels were produced using a constant hot-pressing schedule using different amounts of glue spread as a function of the plywood type; such as plywood made from non-densified (80 g/m2) and densified (60 g/m2) veneers only; and combination of them (70 g/m2). The bending strength (MOR) and the modulus of elasticity (MOE) along with the shear strength of the plywood samples for bonding class 1 (dry conditions) have been determined. As expected bending strength of the plywood samples increased with the increasing in density. The increase of veneer densification temperature resulted in a gradually decrease of MOR; MOE and shear strength values for the plywood panels made of densified veneers and mixed panels of both species. The temperature of 150 °C for veneer densification seemed to be enough to achieve enhanced bending and bonding properties. All plywood panels in this study were manufactured using reduced glue consumption and they presented satisfactory properties performance for indoor applications.
With Respect to the Dead: Reconstructing a Historic View of Death in Gaelic Nova Scotia
Authors: MacDonald Shamus Y.
Published: June 2020

Drawing on a combination of oral history and archival research, this article reconstructs a historic view of death and dying in areas of the province settled by Scottish Gaels. It discusses beliefs and customs associated with death, giving special attention to traditional house wakes. Inspired by studies in culturally related communities in Ireland, Scotland, and Newfoundland, this study highlights insider perspectives of local customs and beliefs in order to develop a clearer understanding of the relationship previous generations had to death in Gaelic Nova Scotia. This study concludes by suggesting why some mortuary customs were abandoned during the second part of the twentieth century.
Paraburkholderia Symbionts Display Variable Infection Patterns That Are Not Predictive of Amoeba Host Outcomes
Authors: Miller Jacob W. , Bocke Colleen R. , Tresslar Andrew R. , Schniepp Emily M. , DiSalvo Susanne
Published: June 2020

Symbiotic interactions exist within a parasitism to mutualism continuum that is influenced, among others, by genes and context. Dynamics of intracellular invasion, replication, and prevalence may underscore both host survivability and symbiont stability. More infectious symbionts might exert higher corresponding costs to hosts, which could ultimately disadvantage both partners. Here, we quantify infection patterns of diverse Paraburkholderia symbiont genotypes in their amoeba host Dictyostelium discoideum and probe the relationship between these patterns and host outcomes. We exposed D. discoideum to thirteen strains of Paraburkholderia each belonging to one of the three symbiont species found to naturally infect D. discoideum: Paraburkholderia agricolaris, Paraburkholderia hayleyella, and Paraburkholderia bonniea. We quantified the infection prevalence and intracellular density of fluorescently labeled symbionts along with the final host population size using flow cytometry and confocal microscopy. We find that infection phenotypes vary across symbiont strains. Symbionts belonging to the same species generally display similar infection patterns but are interestingly distinct when it comes to host outcomes. This results in final infection loads that do not strongly correlate to final host outcomes, suggesting other genetic factors that are not a direct cause or consequence of symbiont abundance impact host fitness.
Predicting Functions of Uncharacterized Human Proteins: From Canonical to Proteoforms
Authors: Poverennaya Ekaterina , Kiseleva Olga , Romanova Anastasia , Pyatnitskiy Mikhail
Published: June 2020

Despite tremendous efforts in genomics, transcriptomics, and proteomics communities, there is still no comprehensive data about the exact number of protein-coding genes, translated proteoforms, and their function. In addition, by now, we lack functional annotation for 1193 genes, where expression was confirmed at the proteomic level (uPE1 proteins). We re-analyzed results of AP-MS experiments from the BioPlex 2.0 database to predict functions of uPE1 proteins and their splice forms. By building a protein–protein interaction network for 12 ths. identified proteins encoded by 11 ths. genes, we were able to predict Gene Ontology categories for a total of 387 uPE1 genes. We predicted different functions for canonical and alternatively spliced forms for four uPE1 genes. In total, functional differences were revealed for 62 proteoforms encoded by 31 genes. Based on these results, it can be carefully concluded that the dynamics and versatility of the interactome is ensured by changing the dominant splice form. Overall, we propose that analysis of large-scale AP-MS experiments performed for various cell lines and under various conditions is a key to understanding the full potential of genes role in cellular processes.
Aspects of Multicellularity in Saccharomyces cerevisiae Yeast: A Review of Evolutionary and Physiological Mechanisms
Authors: Opalek Monika , Wloch-Salamon Dominika
Published: June 2020

The evolutionary transition from single-celled to multicellular growth is a classic and intriguing problem in biology. Saccharomyces cerevisiae is a useful model to study questions regarding cell aggregation, heterogeneity and cooperation. In this review, we discuss scenarios of group formation and how this promotes facultative multicellularity in S. cerevisiae. We first describe proximate mechanisms leading to aggregation. These mechanisms include staying together and coming together, and can lead to group heterogeneity. Heterogeneity is promoted by nutrient limitation, structured environments and aging. We then characterize the evolutionary benefits and costs of facultative multicellularity in yeast. We summarize current knowledge and focus on the newest state-of-the-art discoveries that will fuel future research programmes aiming to understand facultative microbial multicellularity.
Surface Integrity of AISI 52100 Bearing Steel after Robot-Based Machine Hammer Peening
Authors: Mannens Robby , Uhlmann Lars , Lambers Felix , Feuerhack Andreas , Bergs Thomas
Published: June 2020

AISI 52100 steel is often used as material for highly loaded rolling bearings in machine tools. An improved surface integrity, which can be achieved by means of mechanical surface layer finishing, can avoid premature failure. One of these finishing processes is machine hammer peening (MHP) which is a high-frequency incremental forming process and mostly used on machining centers. However, the influence of robot-guided MHP processing on the surface integrity of AISI 52100 steel is still unknown. Therefore, the objective of this work is to investigate experimentally the robot-based influences during MHP processing and the resulting surface integrity of unhardened AISI 52100 steel. The results show that the axial and lateral deviations of the robot due to process vibrations are in the lower µm range, thus enabling stable and reproducible MHP processing. By selecting suitable MHP process parameters and thus defined contact energies, even ground surfaces can be further smoothed and a hardness increase of 75% in the energy range considered can be achieved. In addition, compressive residual stress maxima of 950 MPa below the surface and a grain size reduction to a surface layer depth of 150 µm can be realized.
Fabrication of PEDOT: PSS-PVP Nanofiber-Embedded Sb2Te3 Thermoelectric Films by Multi-Step Coating and Their Improved Thermoelectric Properties
Authors: Kim Sang-il , Lee Kang Yeol , Lim Jae-Hong
Published: June 2020

Antimony telluride thin films display intrinsic thermoelectric properties at room temperature, although their Seebeck coefficients and electrical conductivities may be unsatisfactory. To address these issues, we designed composite films containing upper and lower Sb2Te3 layers encasing conductive poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS)- polyvinylpyrrolidone(PVP) nanowires. Thermoelectric Sb2Te3/PEDOT:PSS-PVP/Sb2Te3(ED) (STPPST) hybrid composite films were prepared by a multi-step coating process involving sputtering, electrospinning, and electrodeposition stages. The STPPST hybrid composites were characterized by field-emission scanning electron microscopy, X-ray diffraction, ultraviolet photoelectron spectroscopy, and infrared spectroscopy. The thermoelectric performance of the prepared STPPST hybrid composites, evaluated in terms of the power factor, electrical conductivity and Seebeck coefficient, demonstrated enhanced thermoelectric efficiency over a reference Sb2Te3 film. The performance of the composite Sb2Te3/PEDOT:PSS-PVP/Sb2Te3 film was greatly enhanced, with σ = 365 S/cm, S = 124 μV/K, and a power factor 563 μW/mK.
Metal Complex as a Novel Approach to Enhance the Amorphous Phase and Improve the EDLC Performance of Plasticized Proton Conducting Chitosan-Based Polymer Electrolyte
Authors: Asnawi Ahmad S. F. M. , Aziz Shujahadeen B. , Nofal Muaffaq M. , Yusof Yuhanees M. , Brevik Iver , Hamsan Muhamad H. , Brza Mohamad A. , Abdulwahid Rebar T. , Kadir Mohd F. Z.
Published: June 2020

This work indicates that glycerolized chitosan-NH4F polymer electrolytes incorporated with zinc metal complexes are crucial for EDLC application. The ionic conductivity of the plasticized system was improved drastically from 9.52 × 10−4 S/cm to 1.71 × 10−3 S/cm with the addition of a zinc metal complex. The XRD results demonstrated that the amorphous phase was enhanced for the system containing the zinc metal complex. The transference number of ions (tion) and electrons (te) were measured for two of the highest conducting electrolyte systems. It confirmed that the ions were the dominant charge carriers in both systems as tion values for CSNHG4 and CSNHG5 electrolytes were 0.976 and 0.966, respectively. From the examination of LSV, zinc improved the electrolyte electrochemical stability to 2.25 V. The achieved specific capacitance from the CV plot reveals the role of the metal complex on storage properties. The charge–discharge profile was obtained for the system incorporated with the metal complex. The obtained specific capacitance ranged from 69.7 to 77.6 F/g. The energy and power densities became stable from 7.8 to 8.5 Wh/kg and 1041.7 to 248.2 W/kg, respectively, as the EDLC finalized the cycles.
Development of Nanosized Mica Particles from Natural Mica by Sonication/Organic Intercalation Method for Pearlescent Pigment
Authors: Malayoglu Ufuk , Besun Nurgun
Published: June 2020

In this study, the possibility of reducing natural mica particles to nanosizes without damaging its surface properties and smooth flake shape for pearlescent pigment application was investigated by using the sonication delamination method. For this purpose, the layer charge density of the natural mica mineral was reduced using surfactant intercalation followed by maximum exfoliation of mica interlayers with the help of sonication. Therefore, the delamination was achieved in a simple and more energy-efficient way by the sonication process and, in turn, the dimensions of mica were reduced to nanoscale with smooth surface features. With this new delamination process, the lowest particle thickness values were obtained as 0.061 microns after only 1 h sonication period. The results were found to be much significant when compared to the literature. Furthermore, the unique pearlescent pigment properties of mica particles were attributed to the characteristic shape and nanosized mica, which are coated with TiO2.
Hydromethanolic Extracts from Adansonia digitata L. Edible Parts Positively Modulate Pathophysiological Mechanisms Related to the Metabolic Syndrome
Authors: Cicolari Stefania , Dacrema Marco , Tsetegho Sokeng Arold Jorel , Xiao Jianbo , Atchan Nwakiban Achille Parfait , Di Giovanni Carmen , Santarcangelo Cristina , Magni Paolo , Daglia Maria
Published: June 2020

Metabolic syndrome includes a cluster of risk factors for many pathological conditions, including hyperglycemia, abdominal obesity, hyperlipidemia, and hypertension. Adansonia digitata L. (also known as baobab) is used in traditional African Medicine and recent studies showed that it improves the metabolism of carbohydrates and lipids. The aim of this study is to investigate the mechanisms of action associated with the beneficial effects of extracts from the edible parts of baobab (fruit pulp, leaves, raw and toasted seeds), evaluating their inhibitory activity against: alpha-amylase, alpha-glucosidase, angiotensin-converting enzyme, 3-hydroxy-3-methyl-glutaryl-coenzyme A reductase, and pancreatic lipase. Baobab fruit pulp and leaf extracts resulted to be the most active ones and were then tested on the differentiation process of SW-872 human liposarcoma cells to mature adipocytes. The addition of these latter extracts did not affect triglyceride accumulation, indicating a neutral impact on this parameter. The findings here reported help to explain the growing amount of evidence on the biological properties of baobab and provide suggestions about their use in food and nutraceutical fields.
Identification of Human Leukotriene A4 Hydrolase Inhibitors Using Structure-Based Pharmacophore Modeling and Molecular Docking
Authors: Audat Suaad A. , Al-Shar’i Nizar A. , Al-Oudat Buthina A. , Bryant-Friedrich Amanda , Bedi Mel F. , Zayed Aref L. , Al-Balas Qosay A.
Published: June 2020

Leukotriene B4 (LTB4) is a potent, proinflammatory lipid mediator implicated in the pathologies of an array of inflammatory diseases and cancer. The biosynthesis of LTB4 is regulated by the leukotriene A4 hydrolase (LTA4H). Compounds capable of limiting the formation of LTB4, through selective inhibition of LTA4H, are expected to provide potent anti-inflammatory and anti-cancer agents. The aim of the current study is to obtain potential LTA4H inhibitors using computer-aided drug design. A hybrid 3D structure-based pharmacophore model was generated based on the crystal structure of LTA4H in complex with bestatin. The generated pharmacophore was used in a virtual screen of the Maybridge database. The retrieved hits were extensively filtered, then docked into the active site of the enzyme. Finally, they were consensually scored to yield five hits as potential LTA4H inhibitors. Consequently, the selected hits were purchased and their biological activity assessed in vitro against the epoxide hydrolase activity of LTA4H. The results were very promising, with the most active compound showing 73.6% inhibition of the basal epoxide hydrolase activity of LTA4H. The results from this exploratory study provide valuable information for the design and development of more potent and selective inhibitors.
Structure-Based Discovery of Dual-Target Hits for Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptors: In Silico Studies and In Vitro Confirmation
Authors: Oddsson Sebastian , Kowal Natalia M. , Ahring Philip K. , Olafsdottir Elin S. , Balle Thomas
Published: June 2020

Despite extensive efforts in the development of drugs for complex neurodegenerative diseases, treatment often remains challenging or ineffective, and hence new treatment strategies are necessary. One approach is the design of multi-target drugs, which can potentially address the complex nature of disorders such as Alzheimer’s disease. We report a method for high throughput virtual screening aimed at identifying new dual target hit molecules. One of the identified hits, N,N-dimethyl-1-(4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)phenyl)ethan-1-amine (Ýmir-2), has dual-activity as an acetylcholinesterase (AChE) inhibitor and as an α7 nicotinic acetylcholine receptor (α7 nAChR) agonist. Using computational chemistry methods, parallel and independent screening of a virtual compound library consisting of 3,848,234 drug-like and commercially available molecules from the ZINC15 database, resulted in an intersecting set of 57 compounds, that potentially possess activity at both of the two protein targets. Based on ligand efficiency as well as scaffold and molecular diversity, 16 of these compounds were purchased for in vitro validation by Ellman’s method and two-electrode voltage-clamp electrophysiology. Ýmir-2 was shown to exhibit the desired activity profile (AChE IC50 = 2.58 ± 0.96 µM; α7 nAChR activation = 7.0 ± 0.9% at 200 µM) making it the first reported compound with this particular profile and providing further evidence of the feasibility of in silico methods for the identification of novel multi-target hit molecules.
Gas Sensing by Bacterial H-NOX Proteins: An MD Study
Authors: Rozza Ahmed M. , Menyhárd Dóra K. , Oláh Julianna
Published: June 2020

Gas sensing is crucial for both prokaryotes and eukaryotes and is primarily performed by heme-based sensors, including H-NOX domains. These systems may provide a new, alternative mode for transporting gaseous molecules in higher organisms, but for the development of such systems, a detailed understanding of the ligand-binding properties is required. Here, we focused on ligand migration within the protein matrix: we performed molecular dynamics simulations on three bacterial (Ka, Ns and Cs) H-NOX proteins and studied the kinetics of CO, NO and O2 diffusion. We compared the response of the protein structure to the presence of ligands, diffusion rate constants, tunnel systems and storage pockets. We found that the rate constant for diffusion decreases in the O2 > NO > CO order in all proteins, and in the Ns > Ks > Cs order if single-gas is considered. Competition between gases seems to seriously influence the residential time of ligands spent in the distal pocket. The channel system is profoundly determined by the overall fold, but the sidechain pattern has a significant role in blocking certain channels by hydrophobic interactions between bulky groups, cation–π interactions or hydrogen bonding triads. The majority of storage pockets are determined by local sidechain composition, although certain functional cavities, such as the distal and proximal pockets are found in all systems. A major guideline for the design of gas transport systems is the need to chemically bind the gas molecule to the protein, possibly joining several proteins with several heme groups together.
Effects of Pyrrole-Imidazole Polyamides Targeting Human TGF-β1 on the Malignant Phenotypes of Liver Cancer Cells
Authors: Takagi Keiko , Midorikawa Yutaka , Takayama Tadatoshi , Abe Hayato , Fujiwara Kyoko , Soma Masayoshi , Nagase Hiroki , Miki Toshio , Fukuda Noboru
Published: June 2020

Synthetic pyrrole-imidazole (PI) polyamides bind to the minor groove of double-helical DNA with high affinity and specificity, and inhibit the transcription of corresponding genes. In liver cancer, transforming growth factor (TGF)-β expression is correlated with tumor grade, and high-grade liver cancer tissues express epithelial-mesenchymal transition markers. TGF-β1 was reported to be involved in cancer development by transforming precancer cells to cancer stem cells (CSCs). This study aimed to evaluate the effects of TGF-β1-targeting PI polyamide on the growth of liver cancer cells and CSCs and their TGF-β1 expression. We analyzed TGF-β1 expression level after the administration of GB1101, a PI polyamide that targets human TGF-β1 promoter, and examined its effects on cell proliferation, invasiveness, and TGF-β1 mRNA expression level. GB1101 treatment dose-dependently decreased TGF-β1 mRNA levels in HepG2 and HLF cells, and inhibited HepG2 colony formation associated with downregulation of TGF-β1 mRNA. Although GB1101 did not substantially inhibit the proliferation of HepG2 cells compared to untreated control cells, GB1101 significantly suppressed the invasion of HLF cells, which displayed high expression of CD44, a marker for CSCs. Furthermore, GB1101 significantly inhibited HLF cell sphere formation by inhibiting TGF-β1 expression, in addition to suppressing the proliferation of HLE and HLF cells. Taken together, GB1101 reduced TGF-β1 expression in liver cancer cells and suppressed cell invasion; therefore, GB1101 is a novel candidate drug for the treatment of liver cancer.
Determining the Effect of Pterostilbene on Insulin Secretion Using Chemoproteomics
Authors: Cassiano Chiara , Eletto Daniela , Tosco Alessandra , Riccio Raffaele , Monti Maria Chiara , Casapullo Agostino
Published: June 2020

Pterostilbene, the 3,5-dimethoxy derivative of resveratrol, is a well-known polyphenolic compound, mainly found in blueberries, grapevines, and Pterocarpus marsupium heartwood, which has recently attracted a great deal of attention due to its wide bio-pharmacological profile. Moreover, pterostilbene is more lipophilic than resveratrol, with a consequently better bioavailability and a more interesting therapeutic potential. In this work, a chemoproteomic approach, based on affinity chromatography, was applied on pterostilbene in the attempt to identify the biological targets responsible for its bioactivity. On this basis, syntaxins, a group of proteins involved in the formation of SNARE complexes mediating vesicles exocytosis, were selected among the most interesting pterostilbene interactors. In vitro and in cell assays gave evidence of the pterostilbene ability to reduce insulin secretion on glucose-stimulated pancreatic beta cells, opening the way to potential applications of pterostilbene as a supplement in the care of insulin-dependent metabolic disorders.
Modern Flow Analysis
Authors: Kościelniak Paweł
Published: June 2020

A brief overview of articles published in this Special Issue of Molecules titled “Modern Flow Analysis” is provided. In addition to cross-sectional and methodological works, there are some reports on new technical and instrumental achievements. It has been shown that all these papers create a good picture of contemporary flow analysis, revealing the most current trends and problems in this branch of flow chemistry.
Marrubium vulgare L.: A Phytochemical and Pharmacological Overview
Authors: Aćimović Milica , Jeremić Katarina , Salaj Nebojša , Gavarić Neda , Kiprovski Biljana , Sikora Vladimir , Zeremski Tijana
Published: June 2020

Marrubium vulgare is a plant with high bioactive potential. It contains marrubiin, a labdane diterpene that is characteristic for this genus, as well as a complex mixture of phenolic compounds. According to numerous studies, M. vulgare acts as a good antioxidant agent, and due to this, it could potentially be useful in treatments of cancer, diabetes mellitus, and liver diseases. In addition, its anti-inflammatory, wound-healing, antihypertensive, hypolipidemic, and sedative potential are discussed. Apart from that, its antimicrobial activity, especially against Gram+ bacteria, fungi, herpes simplex virus, and parasites such as Toxoplasma gondii, Trichomonas vaginalis, and Plasmodium berghei-berghei was recorded. Additionally, it could be used as a chicken lice repellent, herbicide, and natural insecticide against mosquito larvae and natural molluscicide. In veterinary medicine, M. vulgare can be used as an anthelmintic against the eggs and larvae of bovine strongyles parasites, and as an antibiotic against bovine mastitis caused by resistant bacterial strains. Due to the mentioned benefits, there is a tendency for the cultivation of M. vulgare in order to ensure high-quality raw material, but more firm scientific evidence and well-designed clinical trials are necessary for the well-established use of M. vulgare herb and its preparations.
An Analysis of the Nutritional and Health Values of Caulerpa racemosa (Forsskål) and Ulva fasciata (Delile)—Two Chlorophyta Collected from the Philippines
Authors: Magdugo Rexie P. , Terme Nolwenn , Lang Marie , Pliego-Cortés Hugo , Marty Christel , Hurtado Anicia Q. , Bedoux Gilles , Bourgougnon Nathalie
Published: June 2020

Polysaccharides, lipids and amino acid profiles were investigated to understand the nutritional value of Caulerpa racemosa and Ulva fasciata from the Philippines. The results revealed that both species contain high amounts of proteins (8.8–19.9% for C. racemosa and 8.0–11.1% for U. fasciata). The portions of the total amino acids that were essential amino acids (EAAs) (45.28 ± 0.12% for C. racemosa and 42.17 ± 0.12% for U. fasciata) out were comparable to FAO/WHO requirements. Leucine, valine, isoleucine, and lysine are the dominant EAAs in C. racemosa, while leucine, valine, lysine, and phenylalanine are those in U. fasciata. The fatty acid profiles are dominated by monounsaturated fatty acids and polyunsaturated fatty acids in C. racemosa (56.2%), while saturated fatty acids (72.1%) are dominant in U. fasciata. High C18/C20 polyunsaturated fatty acid ratios were recorded in both species. Mineral contents for both seaweeds were within levels considered safe for functional foods. Total pigment content of C. racemosa (140.84 mg/g dw) was almost 20 times higher than that of U. fasciata (7.54 mg/g dw). Hot water extract (HWE) from C. racemosa showed in vitro antiherpetic activity without cytotoxicity. Nutritional characteristics confirmed that C. racemosa could be potentially used as a nutritious and functional food items for human consumption.
Screening Antibody Libraries with Colony Assay Using scFv-Alkaline Phosphatase Fusion Proteins
Authors: Hanyu Yoshiro , Kato Mieko
Published: June 2020

Screening antibody libraries is an important step in establishing recombinant monoclonal antibodies. The colony assay can identify positive clones without almost any false-positives; however, its antibody library is smaller than those used in other recombinant screening methods such as phage display. Thus, to improve the efficiency of colony assays, it is necessary to increase library size per screening. Here, we report developing a colony assay with single-chain variable fragment (scFv) fused to the N-terminus of bacterial alkaline phosphatase (scFv-PhoA). The scFv-PhoA library was constructed in an expression vector specifically designed for this study. Use of this library allowed the successful and direct detection of positive clones exhibiting PhoA activity, without the need for a secondary antibody. Colony assay screening with scFv-PhoA is simple, rapid, offers a higher success rate than previous methods based on scFv libraries, and—most importantly—it enables high-throughput procedures.
Experimental Investigation of Color Reproduction Quality of Color 3D Printing Based on Colored Layer Features
Authors: Yuan Jiangping , Tian Jieni , Chen Chen , Chen Guangxue
Published: June 2020

Color three-dimensional (3D) printing is an advanced 3D printing technique for reproducing colorful 3D objects, but it still has color accuracy issues. Plastic-based color 3D printing is a common color 3D printing process, and most factors affecting its color reproduction quality have been studied from printing materials to parameters in the fixed consecutive layers. In this work, and combined with variable stair thickness, the colored layer sequence in sliced layers of a specific 3D color test chart is deliberately changed to test the effects of colored layer features on its final color reproduction quality. Meanwhile, the colorimetric measurement and image acquisition of printed 3D color test charts are both achieved under standard conditions. Results clearly show that the chromatic aberration values and mean structural similarity (MSSIM) values of color samples have a significant correlation with the colored stair thickness, but both did not display a linear relationship. The correlation trends between colored layer sequence and the above two indexes are more localized to the colored stair thickness. Combined with color structural similarity (SSIM) maps analysis, a comprehensive discussion between colored layer features and color reproduction quality of color 3D printing is presented, providing key insights for developing further accurate numerical models.
The Structure of the “Vibration Hole” around an Isotopic Substitution—Implications for the Calculation of Nuclear Magnetic Resonance (NMR) Isotopic Shifts
Authors: Gräfenstein Jürgen
Published: June 2020

Calculations of nuclear magnetic resonance (NMR) isotopic shifts often rest on the unverified assumption that the “vibration hole”, that is, the change of the vibration motif upon an isotopic substitution, is strongly localized around the substitution site. Using our recently developed difference-dedicated (DD) second-order vibrational perturbation theory (VPT2) method, we test this assumption for a variety of molecules. The vibration hole turns out to be well localized in many cases but not in the interesting case where the H/D substitution site is involved in an intra-molecular hydrogen bond. For a series of salicylaldehyde derivatives recently studied by Hansen and co-workers (Molecules 2019, 24, 4533), the vibrational hole was found to stretch over the whole hydrogen-bond moiety, including the bonds to the neighbouring C atoms, and to be sensitive to substituent effects. We discuss consequences of this finding for the accurate calculation of NMR isotopic shifts and point out directions for the further improvement of our DD-VPT2 method.
Synthesis of Iron(II)–N-Heterocyclic Carbene Complexes: Paving the Way for a New Class of Antibiotics
Authors: Vinagreiro Carolina S. , Lopes Rita , Royo Beatriz , Da Silva Gabriela Jorge , Pereira Mariette M.
Published: June 2020

The synthesis and structural modulation of five pro-ligand salts was achieved using alternative sustainable synthetic strategies, the use of microwaves being the method of choice, with an 81% yield and an E factor of 43 for 3d. After complexation with Fe3(CO)12 by direct reaction with the appropriate pro-ligands at 130 °C, a set of iron(II) N-heterocyclic carbene (NHC) complexes were isolated and fully characterized (via 1H and 13C NMR and IR spectroscopy and elemental analysis). The antibacterial activities of the iron(II)-NHC complexes were tested against standard World Health Organization priority bacterial strains: Staphylococcus aureus ATCC 29213 and Escherichia coli ATCC 25922. The results showed a significant effect of the Fe(II)-NHC side-chain on the antibacterial activity against both Gram-negative and Gram-positive bacteria. Among all compounds, the most lipophilic iron complex, 3b, was found to be the most active one, with a minimum inhibitory concentration of 8 µg/mL. Pioneering mechanistic studies suggested an alternative mechanism of action (OH· formation), which opens the way for the development of a new class of antibiotics.
Thermodynamic Hydricity of Small Borane Clusters and Polyhedral closo-Boranes
Authors: Golub Igor E. , Filippov Oleg A. , Kulikova Vasilisa A. , Belkova Natalia V. , Epstein Lina M. , Shubina Elena S.
Published: June 2020

Thermodynamic hydricity (HDAMeCN) determined as Gibbs free energy (ΔG°[H]−) of the H− detachment reaction in acetonitrile (MeCN) was assessed for 144 small borane clusters (up to 5 boron atoms), polyhedral closo-boranes dianions [BnHn]2−, and their lithium salts Li2[BnHn] (n = 5–17) by DFT method [M06/6-311++G(d,p)] taking into account non-specific solvent effect (SMD model). Thermodynamic hydricity values of diborane B2H6 (HDAMeCN = 82.1 kcal/mol) and its dianion [B2H6]2− (HDAMeCN = 40.9 kcal/mol for Li2[B2H6]) can be selected as border points for the range of borane clusters’ reactivity. Borane clusters with HDAMeCN below 41 kcal/mol are strong hydride donors capable of reducing CO2 (HDAMeCN = 44 kcal/mol for HCO2−), whereas those with HDAMeCN over 82 kcal/mol, predominately neutral boranes, are weak hydride donors and less prone to hydride transfer than to proton transfer (e.g., B2H6, B4H10, B5H11, etc.). The HDAMeCN values of closo-boranes are found to directly depend on the coordination number of the boron atom from which hydride detachment and stabilization of quasi-borinium cation takes place. In general, the larger the coordination number (CN) of a boron atom, the lower the value of HDAMeCN.
Magnetic Solid-Phase Extraction Based on Poly 4-Vinyl Pyridine for HPLC-FLD Analysis of Naproxen in Urine Samples
Authors: Escamilla-Lara Karen A. , Heredia Ana C. , Peña-Alvarez Araceli , Ibarra Israel S. , Barrado Enrique , Rodriguez Jose A.
Published: June 2020

A magnetic solid phase extraction technique followed by liquid chromatography with a fluorescence detector for naproxen analysis in human urine samples was developed. The method includes the extraction of naproxen with a magnetic solid synthetized with magnetite and poly 4-vinylpriridine, followed by the magnetic separation of the solid phase and desorption of the analyte with methanol. Under optimal conditions, the linear range of the calibration curve was 0.05–0.60 μg L−1, with a limit of detection of 0.02 μg L−1. In all cases values of repeatability were lower than 5.0% with recoveries of 99.4 ± 1.3%. Precision and accuracy values are adequate for naproxen (Npx) analysis in urine samples.
Metabolomic Signature Discriminates Normal Human Cornea from Keratoconus—A Pilot GC/MS Study
Authors: Wojakowska Anna , Pietrowska Monika , Widlak Piotr , Dobrowolski Dariusz , Wylęgała Edward , Tarnawska Dorota
Published: June 2020

The molecular etiology of keratoconus (KC), a pathological condition of the human cornea, remains unclear. The aim of this work was to perform profiling of metabolites and identification of features discriminating this pathology from the normal cornea. The combination of gas chromatography and mass spectrometry (GC/MS) techniques has been applied for profiling and identification of metabolites in corneal buttons from 6 healthy controls and 7 KC patients. An untargeted GC/MS-based approach allowed the detection of 377 compounds, including 46 identified unique metabolites, whose levels enabled the separation of compared groups of samples in unsupervised hierarchical cluster analysis. There were 13 identified metabolites whose levels differentiated between groups of samples. Downregulation of several carboxylic acids, fatty acids, and steroids was observed in KC when compared to the normal cornea. Metabolic pathways associated with compounds that discriminated both groups were involved in energy production, lipid metabolism, and amino acid metabolism. An observed signature may reflect cellular processes involved in the development of KC pathology, including oxidative stress and inflammation.
TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes
Authors: Huang Hong-Jui , Seenithurai Sonai , Chai Jeng-Da
Published: June 2020

At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures of different shapes and sizes, are typical examples. Recently, TAO-DFT (i.e., thermally-assisted-occupation density functional theory) has been formulated to tackle such challenging problems. As a result, we adopt TAO-DFT to explore the electronic properties associated with diamond-shaped graphene nanoflakes with n = 2–15 benzenoid rings fused together at each side, designated as n-pyrenes (as they could be expanded from pyrene). For all the n values considered, n-pyrenes are ground-state singlets. With increasing the size of n-pyrene, the singlet-triplet energy gap, vertical ionization potential, and fundamental gap monotonically decrease, while the vertical electron affinity and symmetrized von Neumann entropy (which is a quantitative measure of radical nature) monotonically increase. When n increases, there is a smooth transition from the nonradical character of the smaller n-pyrenes to the increasing polyradical nature of the larger n-pyrenes. Furthermore, the latter is shown to be related to the increasing concentration of active orbitals on the zigzag edges of the larger n-pyrenes.
Exploration of the Interaction Strength at the Interface of Anionic Chalcogen Anchors and Gold (111)-Based Nanomaterials
Authors: Miranda-Rojas Sebastián , Mendizabal Fernando
Published: June 2020

Nowadays, the use of sulfur-based ligands to modify gold-based materials has become a common trend. Here, we present a theoretical exploration of the modulation of the chalcogenides-gold interaction strength, using sulfur, selenium, and tellurium as anchor atoms. To characterize the chalcogenide-gold interaction, we designed a nanocluster of 42 gold atoms (Au42) to model a gold surface (111) and a series of 60 functionalized phenyl-chalcogenolate ligands to determine the ability of electron-donor and -withdrawing groups to modulate the interaction. The analysis of the interaction was performed by using energy decomposition analysis (EDA), non-covalent interactions index (NCI), and natural population analysis (NPA) to describe the charge transfer processes and to determine data correlation analyses. The results revealed that the magnitudes of the interaction energies increase following the order S < Se < Te, where this interaction strength can be augmented by electron-donor groups, under the donor-acceptor character the chalcogen–gold interaction. We also found that the functionalization in meta position leads to better control of the interaction strength than the ortho substitution due to the steric and inductive effects involved when functionalized in this position.
Therapeutic Delivery of rAAV sox9 via Polymeric Micelles Counteracts the Effects of Osteoarthritis-Associated Inflammatory Cytokines in Human Articular Chondrocytes
Authors: Urich Jonas , Cucchiarini Magali , Rey-Rico Ana
Published: June 2020

Osteoarthritis (OA) is a prevalent joint disease linked to the irreversible degradation of key extracellular cartilage matrix (ECM) components (proteoglycans, type-II collagen) by proteolytic enzymes due to an impaired tissue homeostasis, with the critical involvement of OA-associated pro-inflammatory cytokines (interleukin 1 beta, i.e., IL-1β, and tumor necrosis factor alpha, i.e., TNF-α). Gene therapy provides effective means to re-establish such degraded ECM compounds by rejuvenating the altered OA phenotype of the articular chondrocytes, the unique cell population ubiquitous in the articular cartilage. In particular, overexpression of the highly specialized SOX9 transcription factor via recombinant adeno-associated viral (rAAV) vectors has been reported for its ability to readjust the metabolic balance in OA, in particular via controlled rAAV delivery using polymeric micelles as carriers to prevent a possible vector neutralization by antibodies present in the joints of patients. As little is known on the challenging effects of such naturally occurring OA-associated pro-inflammatory cytokines on such rAAV/polymeric gene transfer, we explored the capacity of polyethylene oxide (PEO) and polypropylene oxide (PPO)-based polymeric micelles to deliver a candidate rAAV-FLAG-hsox9 construct in human OA chondrocytes in the presence of IL-1β and TNF-α. We report that effective, micelle-guided rAAV sox9 overexpression enhanced the deposition of ECM components and the levels of cell survival, while advantageously reversing the deleterious effects afforded by the OA cytokines on these processes. These findings highlight the potentiality of polymeric micelles as effective rAAV controlled delivery systems to counterbalance the specific contribution of major OA-associated inflammatory cytokines, supporting the concept of using such systems for the treatment for chronic inflammatory diseases like OA.
Core−Shell Molecularly Imprinted Polymers on Magnetic Yeast for the Removal of Sulfamethoxazole from Water
Authors: Qiu Liang , Jaria Guilaine , Gil María Victoria , Feng Jundong , Dai Yaodong , Esteves Valdemar I. , Otero Marta , Calisto Vânia
Published: June 2020

In this work, magnetic yeast (MY) was produced through an in situ one-step method. Then, MY was used as the core and the antibiotic sulfamethoxazole (SMX) as the template to produce highly selective magnetic yeast-molecularly imprinted polymers (MY@MIPs). The physicochemical properties of MY@MIPs were assessed by Fourier-transform infrared spectroscopy (FT-IR), a vibrating sample magnetometer (VSM), X-ray diffraction (XRD), thermogravimetric analysis (TGA), specific surface area (SBET) determination, and scanning electron microscopy (SEM). Batch adsorption experiments were carried out to compare MY@MIPs with MY and MY@NIPs (magnetic yeast-molecularly imprinted polymers without template), with MY@MIPs showing a better performance in the removal of SMX from water. Adsorption of SMX onto MY@MIPs was described by the pseudo-second-order kinetic model and the Langmuir isotherm, with maximum adsorption capacities of 77 and 24 mg g−1 from ultrapure and wastewater, respectively. Furthermore, MY@MIPs displayed a highly selective adsorption toward SMX in the presence of other pharmaceuticals, namely diclofenac (DCF) and carbamazepine (CBZ). Finally, regeneration experiments showed that SMX adsorption decreased 21 and 34% after the first and second regeneration cycles, respectively. This work demonstrates that MY@MIPs are promising sorbent materials for the selective removal of SMX from wastewater.
Synthesis, Phase-Transition Behaviour, and Oil Adsorption Performance of Porous Poly(oligo(ethylene glycol) Alkyl Ether Acrylate) Gels
Authors: Safi Syed Ragib , Nakata Taku , Hara Shyotaro , Gotoh Takehiko , Iizawa Takashi , Nakai Satoshi
Published: June 2020

To probe the effects of pendant side-chain structures on the properties of porous thermoresponsive polymer gels, oligo(ethylene glycol) alkyl ether acrylates were polymerised in an aqueous medium under radical-mediated phase-separation conditions. The monomer structures varied according to the lengths and termini of their ethylene glycol side chains. The porous poly(oligo(ethylene glycol) alkyl ether acrylate) (POEGA) gels exhibited variable lower critical solution temperatures (LCSTs) but similar and rapid swelling–deswelling behaviours. Although the LCST of the poly(tri(ethylene glycol) monomethyl ether acrylate) (PTEGA) gel decreased with increasing aqueous NaCl or CaCl2 concentration, PTEGA showed excellent thermosensitivity in highly concentrated salt solutions, recommending its application in saline environments. Examination of PTEGA adsorption performance in an oil–water emulsion showed that n-tridecane adsorption increased with temperature. Although n-tridecane was effectively adsorbed at 70 °C, its release from the fully adsorbed PTEGA gel was difficult despite a temperature reduction from 70 to 20 °C.
Superior X-ray Radiation Shielding Effectiveness of Biocompatible Polyaniline Reinforced with Hybrid Graphene Oxide-Iron Tungsten Nitride Flakes
Authors: Hashemi Seyyed Alireza , Mousavi Seyyed Mojtaba , Faghihi Reza , Arjmand Mohammad , Rahsepar Mansour , Bahrani Sonia , Ramakrishna Seeram , Lai Chin Wei
Published: June 2020

X-ray radiation is a harmful carcinogenic electromagnetic source that can adversely affect the health of living species and deteriorate the DNA of cells, thus it’s vital to protect vulnerable sources from them. To address this flaw, the conductive polymeric structure of polyaniline (PANi) was reinforced with diverse filler loadings (i.e., 25 wt % and 50 wt %) of hybrid graphene oxide-iron tungsten nitride (ITN) flakes toward attenuation of X-ray beams and inhabitation of microorganisms’ growth. Primary characterizations confirmed the successful decoration of graphene oxide (GO) with interconnected and highly dense structure of iron tungsten nitride with a density of about 24.21 g·cm−3 and reinforcement of PANi with GO-ITN. Additionally, the outcome of evaluations showed the superior performance of developed shields, where a shield with 1.2 mm thickness containing 50 wt % GO-ITN showed 131.73% increase in the electrical conductivity (compared with neat PANi) along with 78.07%, 57.12%, and 44.99% decrease in the amplitude of the total irradiated X-ray waves at 30, 40, and 60 kVp tube voltages, respectively, compared with control X-ray dosage. More importantly, the developed shields not only showed non-toxic nature and improved the viability of cells, but also completely removed the selected microorganisms at a concentration of 1000 µg·mL−1.