bluuebunny/crossref_metadata_2025 huggingface dataset:
Heavy Metal Adsorption Using Magnetic Nanoparticles for Water Purification: A Critical Review
Authors: Liosis Christos , Papadopoulou Athina , Karvelas Evangelos , Karakasidis Theodoros E. , Sarris Ioannis E.
Published: December 2021

Research on contamination of groundwater and drinking water is of major importance. Due to the rapid and significant progress in the last decade in nanotechnology and its potential applications to water purification, such as adsorption of heavy metal ion from contaminated water, a wide number of articles have been published. An evaluating frame of the main findings of recent research on heavy metal removal using magnetic nanoparticles, with emphasis on water quality and method applicability, is presented. A large number of articles have been studied with a focus on the synthesis and characterization procedures for bare and modified magnetic nanoparticles as well as on their adsorption capacity and the corresponding desorption process of the methods are presented. The present review analysis shows that the experimental procedures demonstrate high adsorption capacity for pollutants from aquatic solutions. Moreover, reuse of the employed nanoparticles up to five times leads to an efficiency up to 90%. We must mention also that in some rare occasions, nanoparticles have been reused up to 22 times.
Effect of Heat Treatment on Structural, Magnetic and Electrical Properties of La2FeMnO6
Authors: Triyono Djoko , Yunida Y , Rafsanjani Rifqi Almusawi
Published: December 2021

In this study, the effect of heat treatment on the structural, magnetic and electrical properties of La2FeMnO6 prepared via the sol–gel and sintering method were investigated. The heat-treatment conditions, i.e., the calcination temperature (1023 K and 1173 K), sintering temperature and time (1273 K for 1 and 3 h) were carried out. X-ray diffraction (XRD) revealed orthorhombic pnma (62) symmetry without any impurity phase for all samples. X-ray photoelectron spectroscopy confirmed the presence of Fe2+–Fe3+–Fe4+ and Mn3+–Mn4+ mixed states, and lanthanum and oxygen vacancies resulting in various magnetic exchange interactions. Furthermore, the magnetisation hysteresis showed enhanced hysteresis loops accompanied by an increase in magnetisation parameters with calcination temperature. The Raman phonon parameters induced a redshift in the phonon modes, alongside an increase in the intensity and compression of the linewidth, reflecting a decrease in lattice distortion, which was confirmed by XRD. The temperature-dependent conductivity showed that the conduction mechanism is dominated by p-type polaron hopping, and the lowest activation energy was approximately 0.237 ± 0.003 eV for the minimum heat-treatment conditions. These results show that varying heat-treatment conditions can significantly affect the structural, magnetic and electrical properties of the La2FeMnO6 system.
Single-Fiber Diffuse Reflectance Spectroscopy and Spatial Frequency Domain Imaging in Surgery Guidance: A Study on Optical Phantoms
Authors: Tseregorodtseva Polina S. , Buiankin Kirill E. , Yakimov Boris P. , Kamalov Armais A. , Budylin Gleb S. , Shirshin Evgeny A.
Published: December 2021

Diffuse reflectance spectroscopy (DRS) and imaging are increasingly being used in surgical guidance for tumor margin detection during endoscopic operations. However, the accuracy of the boundary detection with optical techniques may depend on the acquisition parameters, and its evaluation is in high demand. In this work, using optical phantoms with homogeneous and heterogeneous distribution of chromophores mimicking normal and pathological bladder tissues, the accuracy of tumor margin detection using single-fiber diffuse reflectance spectroscopy and spatial frequency domain imaging was evaluated. We also showed how the diffuse reflectance response obtained at different spatial frequencies with the spatial frequency domain imaging technique could be used not only to quantitatively map absorption and scattering coefficients of normal tissues and tumor-like heterogeneities but also to estimate the tumor depth localization. The demonstrated results could be helpful for proper analysis of the DRS data measured in vivo and for translation of optical techniques for tumor margin detection to clinics.
Structural, Physical, and Mechanical Analysis of ZnO and TiO2 Nanoparticle-Reinforced Self-Adhesive Coating Restorative Material
Authors: Idrees Qura Tul Ain , Gul Nazish , Fareed Muhammad Amber , Mian Salman Aziz , Muzaffar Danish , Nasir Muhammad , Chaudhry Aqif Anwar , Akhtar Sultan , Ahmed Syed Zubairuddin , Khan Abdul Samad
Published: December 2021

This study aimed to modify an EQUIA coat (EC; GC, Japan) by incorporating 1 and 2 wt.% of zinc oxide (ZnO; EC-Z1 and EC-Z2) and titanium dioxide (TiO2; EC-T1 and EC-T2) nanoparticles, whereby structural and phase analyses were assessed using Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD), respectively. Thermogravimetric analysis/differential scanning calorimetry, micro-hardness, and water absorption analyses were conducted, and the microstructure was studied by scanning electron microscopy/energy-dispersive spectroscopy. FTIR spectra showed a reduction in peak heights of amide (1521 cm−1) and carbonyl (1716 cm−1) groups. XRD showed peaks of ZnO (2θ ~ 31.3°, 34.0°, 35.8°, 47.1°, 56.2°, 62.5°, 67.6°, and 68.7°) and TiO2 (2θ ~ 25.3°, 37.8°, 47.9, 54.5°, 62.8°, 69.5°, and 75.1°) corresponding to a hexagonal phase with a wurtzite structure and an anatase phase, respectively. Thermal stability was improved in newly modified materials in comparison to the control group. The sequence of obtained glass transitions was EC-T2 (111 °C), EC-T1 (102 °C), EC-Z2 (98 °C), EC-Z1 (92 °C), and EC-C (90 °C). EC-T2 and EC-T1 showed the highest (43.76 ± 2.78) and lowest (29.58 ± 3.2) micro-hardness values. EC showed the maximum water absorption (1.6%) at day 7 followed by EC-T1 (0.82%) and EC-Z1 (0.61%). These results suggest that EC with ZnO and TiO2 nanoparticles has the potential to be used clinically as a coating material.
Water Content Monitoring in Water-in-Oil Emulsions Using a Piezoceramic Sensor
Authors: Reyna Carlos A. B. , Franco Ediguer E. , Durán Alberto L. , Pereira Luiz O. V. , Tsuzuki Marcos S. G. , Buiochi Flávio
Published: December 2021

This work deals with a transmission-reception ultrasonic technique for the real-time estimation of the water content in water-in-crude oil emulsions. The working principle is the measurement of the propagation velocity, using two in-house manufactured transducers designed for water coupling, with a central frequency of about 3 MHz. Water-in-crude oil emulsions with a water volume concentration from 0% to 40% were generated by mechanical emulsification. Tests were carried out at three temperatures. The results showed that the propagation velocity is a sensitive parameter that is able to determine the water content, allowing for differentiating the concentrations of up to 40% of water. The main motivation is the development of techniques for non-invasive and real-time monitoring of the water content of emulsions in petrochemical processes.
Measurement of Film Structure Using Time-Frequency-Domain Fitting and White-Light Scanning Interferometry
Authors: Guo Xinyuan , Guo Tong , Yuan Lin
Published: December 2021

A new technique is proposed for measuring film structure based on the combination of time- and frequency-domain fitting and white-light scanning interferometry. The approach requires only single scanning and employs a fitting method to obtain the film thickness and the upper surface height in the frequency and time domains, respectively. The cross-correlation function is applied to obtain the initial value of the upper surface height, thereby making the fitting process more accurate. Standard films (SiO2) with different thicknesses were measured to verify the accuracy and reliability of the proposed method, and the three-dimensional topographies of the upper and lower surfaces of the films were reconstructed.
Dynamical Analysis of a Navigation Algorithm
Authors: Cabezas-Olivenza Mireya , Zulueta Ekaitz , Sánchez-Chica Ander , Teso-Fz-Betoño Adrian , Fernandez-Gamiz Unai
Published: December 2021

There is presently a need for more robust navigation algorithms for autonomous industrial vehicles. These have reasonably guaranteed the adequate reliability of the navigation. In the current work, the stability of a modified algorithm for collision-free guiding of this type of vehicle is ensured. A lateral control and a longitudinal control are implemented. To demonstrate their viability, a stability analysis employing the Lyapunov method is carried out. In addition, this mathematical analysis enables the constants of the designed algorithm to be determined. In conjunction with the navigation algorithm, the present work satisfactorily solves the localization problem, also known as simultaneous localization and mapping (SLAM). Simultaneously, a convolutional neural network is managed, which is used to calculate the trajectory to be followed by the AGV, by implementing the artificial vision. The use of neural networks for image processing is considered to constitute the most robust and flexible method for realising a navigation algorithm. In this way, the autonomous vehicle is provided with considerable autonomy. It can be regarded that the designed algorithm is adequate, being able to trace any type of path.
On Interval-Valued Fuzzy Soft Preordered Sets and Associated Applications in Decision-Making
Authors: Ali Mabruka , Kılıçman Adem
Published: December 2021

Recently, using interval-valued fuzzy soft sets to rank alternatives has become an important research area in decision-making because it provides decision-makers with the best option in a vague and uncertain environment. The present study aims to give an extensive insight into decision-making processes relying on a preference relationship of interval-valued fuzzy soft sets. Firstly, interval-valued fuzzy soft preorderings and an interval-valued fuzzy soft equivalence are established based on the interval-valued fuzzy soft topology. Then, two crisp preordering sets, namely lower crisp and upper crisp preordering sets, are proposed. Next, a score function depending on comparison matrices is expressed in solving multi-group decision-making problems. Finally, a numerical example is given to illustrate the validity and efficacy of the proposed method.
A Continuous-Time Network Evolution Model Describing 2- and 3-Interactions
Authors: Fazekas István , Barta Attila
Published: December 2021

A continuous-time network evolution model is considered. The evolution of the network is based on 2- and 3-interactions. 2-interactions are described by edges, and 3-interactions are described by triangles. The evolution of the edges and triangles is governed by a multi-type continuous-time branching process. The limiting behaviour of the network is studied by mathematical methods. We prove that the number of triangles and edges have the same magnitude on the event of non-extinction, and it is eαt, where α is the Malthusian parameter. The probability of the extinction and the degree process of a fixed vertex are also studied. The results are illustrated by simulations.
On the Packing Partitioning Problem on Directed Graphs
Authors: Samadi Babak , Yero Ismael G.
Published: December 2021

This work is aimed to continue studying the packing sets of digraphs via the perspective of partitioning the vertex set of a digraph into packing sets (which can be interpreted as a type of vertex coloring of digraphs) and focused on finding the minimum cardinality among all packing partitions for a given digraph D, called the packing partition number of D. Some lower and upper bounds on this parameter are proven, and their exact values for directed trees are given in this paper. In the case of directed trees, the proof results in a polynomial-time algorithm for finding a packing partition of minimum cardinality. We also consider this parameter in digraph products. In particular, a complete solution to this case is presented when dealing with the rooted products.
Sehgal–Guseman-Type Fixed Point Theorem in b-Rectangular Metric Spaces
Authors: Zheng Dingwei , Ye Guofei , Liu Dawei
Published: December 2021

In this paper, we prove a Sehgal–Guseman-type fixed point theorem in b-rectangular metric spaces which provides a complete solution to an open problem raised by Zoran D. Mitrović (A note on a Banach’s fixed point theorem in b-rectangular metric space and b-metric space). The result presented in the paper generalizes and unifies some results in fixed point theory.
In-Depth on the Fouling and Antifouling of Ion-Exchange Membranes
Authors: Dammak Lasâad , Pismenskaya Natalia
Published: December 2021

This work is a synthesis of several in-depth studies on fouling and antifouling phenomena of ion-exchange membranes (IEMs) [...]
Microstructure–Mechanical Properties and Application of Magnesium Alloys
Authors: Al-Samman Talal , Letzig Dietmar , Yi Sangbong
Published: December 2021

Transport is a major contributor to CO2 emissions and is considered the most urgent global climate problem [...]
A Novel Required Laser Energy Predicting Model for Laser Powder Bed Fusion
Authors: Liu Yang , Li Mingxuan , Lu Xiaofeng , Zhu Xiaolei , Li Peng
Published: December 2021

During the process of laser powder bed fusion (LPBF) printing, the energy of heat input have a great influence on the quality of fabricated specimens. In this paper, based on the heat transfer and metallurgical mechanism, a theoretical predicting model of the required laser energy to fabricate high-density LPBF components was established. The theoretical required laser energy density of AlSi10Mg, TC4 and 316L were calculated, which are 51.74 J/mm3, 104.48 J/mm3 and 69.28 J/mm3, respectively. By comparing with the experimental results in the references, it was found that the errors between them are within 10%. In addition, this article discussed the relationship between the VED and the specimen defects, and found that the changing in the VED will alter the types of specimen defects.
Cardiac Metabolism in Sepsis
Authors: Kawaguchi Satoshi , Okada Motoi
Published: December 2021

The mechanism of sepsis-induced cardiac dysfunction is believed to be different from that of myocardial ischemia. In sepsis, chemical mediators, such as endotoxins, cytokines, and nitric oxide, cause metabolic abnormalities, mitochondrial dysfunction, and downregulation of β-adrenergic receptors. These factors inhibit the production of ATP, essential for myocardial energy metabolism, resulting in cardiac dysfunction. This review focuses on the metabolic changes in sepsis, particularly in the heart. In addition to managing inflammation, interventions focusing on metabolism may be a new therapeutic strategy for cardiac dysfunction due to sepsis.
Methodology for Evaluating the Cutting Force of Planar Technical Blades Used in Flatfish Processing
Authors: Zieliński Bartosz , Chaciński Tomasz , Pimenov Danil Yurievich , Nadolny Krzysztof
Published: December 2021

In the food industry, there are many varieties of technical blades with different contours as well as different cutting edge geometries. The evaluation of the ability of technical blades to separate (cut) animal tissues is not a simple task and is usually based on the evaluation of the cutting effects in a technological process. This paper presents a methodology for evaluating the cutting force of technical blades used in food processing. A specially made test stand with numerical control was used in the study. Its application enabled a comparison of cutting force values for four different cutting edge geometries of planar knives used in the skinning operation of flat fishes. A unique feature of the conducted research was the use of a relatively high cutting speed value of vf = 214 mm/s, which corresponded to the real conditions of this process carried out in the industry. Obtained test results allow unambiguously choosing the most advantageous variant of knife geometry from among four different variants used for the tests. The results showed a clear relationship between the cutting force value and the value of the tip angle of the blades tested: for blades with the lowest tip angle, the lowest cutting force values were obtained.
Theoretical and Experimental Research on Multi-Layer Vessel-like Structure Printing Based on 3D Bio-Printing Technology
Authors: Liu Huanbao , Yang Xianhai , Cheng Xiang , Zhao Guangxi , Zheng Guangming , Li Xuewei , Dong Ruichun
Published: December 2021

Cardiovascular disease is the leading cause of death worldwide. Traditional autologous transplantation has become a severe issue due to insufficient donors. Artificial blood vessel is an effective method for the treatment of major vascular diseases, such as heart and peripheral blood vessel diseases. However, the traditional single-material printing technology has been unable to meet the users’ demand for product functional complexity, which is not only reflected in the field of industrial manufacturing, but also in the field of functional vessel-like structure regeneration. In order to achieve the printing and forming of multi-layer vessel-like structures, this paper carries out theoretical and experimental research on the printing and forming of a multi-layer vessel-like structure based on multi-material 3D bioprinting technology. Firstly, theoretical analysis has been explored to research the relationship among the different parameters in the process of vessel forming, and further confirm the synchronous relationship among the extrusion rate of material, the tangential speed of the rotating rod, and the movement speed of the platform. Secondly, sodium alginate and gelatin have been used as the experimental materials to manufacture the vessel-like structure, and the corrected parameter of the theoretical analysis is further verified. Finally, the cell-loaded materials have been printed and analyzed, and cell viability is more than 90%, which provides support for the research of multi-layer vessel-like structure printing.
Comparative Analysis of Salmon Cell Lines and Zebrafish Primary Cell Cultures Infection with the Fish Pathogen Piscirickettsia salmonis
Authors: Ortiz-Severín Javiera , Tandberg Julia I. , Winther-Larsen Hanne C. , Chávez Francisco P. , Cambiazo Verónica
Published: December 2021

Piscirickettsia salmonis is the etiologic agent of piscirickettsiosis, a disease that causes significant losses in the salmon farming industry. In order to unveil the pathogenic mechanisms of P. salmonis, appropriate molecular and cellular studies in multiple cell lines with different origins need to be conducted. Toward that end, we established a cell viability assay that is suitable for high-throughput analysis using the alamarBlue reagent to follow the distinct stages of the bacterial infection cycle. Changes in host cell viability can be easily detected using either an absorbance- or fluorescence-based plate reader. Our method accurately tracked the infection cycle across two different Atlantic salmon-derived cell lines, with macrophage and epithelial cell properties, and zebrafish primary cell cultures. Analyses were also carried out to quantify intracellular bacterial replication in combination with fluorescence microscopy to visualize P. salmonis and cellular structures in fixed cells. In addition, dual gene expression analysis showed that the pro-inflammatory cytokines IL-6, IL-12, and TNFα were upregulated, while the cytokines IL1b and IFNγ were downregulated in the three cell culture types. The expression of the P. salmonis metal uptake and heme acquisition genes, together with the toxin and effector genes ospD3, ymt, pipB2 and pepO, were upregulated at the early and late stages of infection regardless of the cell culture type. On the other hand, Dot/Icm secretion system genes as well as stationary state and nutrient scarcity-related genes were upregulated only at the late stage of P. salmonis intracellular infection. We propose that these genes encoding putative P. salmonis virulence factors and immune-related proteins could be suitable biomarkers of P. salmonis infection. The infection protocol and cell viability assay described here provide a reliable method to compare the molecular and cellular changes induced by P. salmonis in other cell lines and has the potential to be used for high-throughput screenings of novel antimicrobials targeting this important fish intracellular pathogen.
Toxoplasma gondii Genotypes Circulating in Serbia—Insight into the Population Structure and Diversity of the Species in Southeastern Europe, a Region of Intercontinental Strain Exchange
Authors: Uzelac Aleksandra , Klun Ivana , Ćirković Vladimir , Bauman Neda , Bobić Branko , Štajner Tijana , Srbljanović Jelena , Lijeskić Olivera , Djurković-Djaković Olgica
Published: December 2021

In Europe, Toxoplasma gondii lineage II is dominant, and ToxoDB#1 the most frequently occurring genotype. The abundance of lineage III genotypes varies geographically and lineage I are rare, yet present in several regions of the continent. Data on the T. gondii population structure in southeastern Europe (SEE) are scarce, yet necessary to appreciate the diversity of the species in Europe. To help fill this gap, we genotyped 67 strains from nine species of intermediate hosts in Serbia by MnPCR-RFLP, determined the population structure, and identified the genotypes using ToxoDB. A neighbor-joining tree was also constructed from the isolates genotyped on nine loci. While 42% of the total genotype population consisted of ToxoDB#1 and ToxoDB#2, variant genotypes of both lineages comprised 46% of the population in wildlife and 28% in domestic animals and humans. One genotype of Africa 4 lineage was detected in a human sample. Interestingly, the findings include one lineage III variant and one II/III recombinant isolate with intercontinental distribution, which appear to be moderately related to South American genotypes. Based on these findings, SEE is a region of underappreciated T. gondii genetic diversity and possible strain exchange between Europe and Africa.
Wine Spoilage Control: Impact of Saccharomycin on Brettanomyces bruxellensis and Its Conjugated Effect with Sulfur Dioxide
Authors: Branco Patrícia , Coutinho Rute , Malfeito-Ferreira Manuel , Prista Catarina , Albergaria Helena
Published: December 2021

The yeast Brettanomyces bruxellensis is one of the most dangerous wine contaminants due to the production of phenolic off-flavors such as 4-ethylphenol. This microbial hazard is regularly tackled by addition of sulfur dioxide (SO2). Nevertheless, B. bruxellensis is frequently found at low levels (ca 103 cells/mL) in finished wines. Besides, consumers health concerns regarding the use of sulfur dioxide encouraged the search for alternative biocontrol measures. Recently, we found that Saccharomyces cerevisiae secretes a natural biocide (saccharomycin) that inhibits the growth of different B. bruxellensis strains during alcoholic fermentation. Here we investigated the ability of S. cerevisiae CCMI 885 to prevent B. bruxellensis ISA 2211 growth and 4-ethylphenol production in synthetic and true grape must fermentations. Results showed that B. bruxellensis growth and 4-ethylphenol production was significantly inhibited in both media, although the effect was more pronounced in synthetic grape must. The natural biocide was added to a simulated wine inoculated with 5 × 102 cells/mL of B. bruxellensis, which led to loss of culturability and viability (100% dead cells at day-12). The conjugated effect of saccharomycin with SO2 was evaluated in simulated wines at 10, 12, 13 and 14% (v/v) ethanol. Results showed that B. bruxellensis proliferation in wines at 13 and 14% (v/v) ethanol was completely prevented by addition of 1.0 mg/mL of saccharomycin with 25 mg/L of SO2, thus allowing to significantly reduce the SO2 levels commonly used in wines (150–200 mg/L).
Influence of the Incubator as Direct Patient Environment on Bacterial Colonization of Neonates
Authors: Lange Isabel , Edel Birgit , Dawczynski Kristin , Proquitté Hans , Pletz Mathias W. , Kipp Frank , Stein Claudia
Published: December 2021

Background: Preventing healthcare-associated infections (HAI) in neonatal intensive care units is a challenge of highest priority. For further insight into the incubator as direct patient environment and potential source for contamination, we present data correlating microbiological samples of very low birthweight infants in the form of colonization results of surveillance screenings with samples of their associated incubator in this study. Methods: Samples were taken via rectal and throat swabs of neonates as well as Polywipe® sponges for the incubator. If the same bacterial species was found in corresponding neonate and incubator samples, whole genome sequencing via Illumina technology was performed. Results: 52 microbiological species matches were found, and 30 matches were sequenced where we found 26 clonal pairs (12 E. faecalis, 10 S. aureus, 2 E. coli, 1 E. cloacae, and 1 E. faecium). Conclusion: The combinations of measurements of weekly screenings swabs, probing of surfaces with Polywipes®, and whole genome sequencing showed transmissions of microorganism and risk for potential non-physiological colonization of neonatal infants.
Leaching of Rare Earth Elements from NdFeB Magnets without Mechanical Pretreatment by Sulfuric (H2SO4) and Hydrochloric (HCl) Acids
Authors: Klemettinen Anna , Żak Andrzej , Chojnacka Ida , Matuska Sabina , Leśniewicz Anna , Wełna Maja , Adamski Zbigniew , Klemettinen Lassi , Rycerz Leszek
Published: December 2021

A simplified approach for rare earth elements leaching from NdFeB (neodymium-iron-boron) magnets was investigated. The possibility of simplifying the magnet recycling process by excluding grinding, milling and oxidative roasting unit operations was studied. Attempts to skip the demagnetization step were also conducted by using whole, non-demagnetized magnets in the leaching process. The presented experiments were conducted to optimize the operating conditions with respect to the leaching agent and its concentration, leaching time, leaching temperature and the form of the feed material. The use of hydrochloric and sulfuric acids as the leaching agents allowed selective leaching of NdFeB magnets to be achieved while leaving nickel, which is covering the magnets, in a solid state. The application of higher leaching temperatures (40 and 60 °C for sulfuric acid and 40 °C for hydrochloric acid) allowed us to shorten the leaching times. When using broken demagnetized magnets as the feed material, the resulting rare earth ion concentrations in the obtained solutions were significantly higher compared to using whole, non-demagnetized magnets.
Effect of Sodium Metabisulfite on Selective Flotation of Chalcopyrite and Molybdenite
Authors: Semoto Yuki , Suyantara Gde Pandhe Wisnu , Miki Hajime , Sasaki Keiko , Hirajima Tsuyoshi , Tanaka Yoshiyuki , Aoki Yuji , Ura Kumika
Published: December 2021

Sodium metabisulfite (MBS) was used in this study for selective flotation of chalcopyrite and molybdenite. Microflotation tests of single and mixed minerals were performed to assess the floatability of chalcopyrite and molybdenite. The results of microflotation of single minerals showed that MBS treatment significantly depressed the floatability of chalcopyrite and slightly reduced the floatability of molybdenite. The results of microflotation of mixed minerals demonstrated that the MBS treatment could be used as a selective chalcopyrite depressant in the selective flotation of chalcopyrite and molybdenite. Furthermore, the addition of diesel oil or kerosene could significantly improve the separation efficiency of selective flotation of chalcopyrite and molybdenite using MBS treatment. A mechanism based on X-ray photoelectron spectroscopy analysis results is proposed in this study to explain the selective depressing effect of MBS on the flotation of chalcopyrite and molybdenite.
A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond
Authors: Barone Vincenzo , Fusè Marco , Pinto Sandra Mónica Vieira , Tasinato Nicola
Published: December 2021

Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However, the interpretation of spectroscopic parameters in structural and dynamic terms requires the aid of accurate quantum chemical computations. In this paper we validate a computational model rooted into double-hybrid functionals and second order vibrational perturbation theory. Then, we provide reference quantum chemical results for the structures, vibrational frequencies and other spectroscopic features of a large panel of nitroxides of current biological and/or technological interest.
Analyzing Grid-Based Direct Quantum Molecular Dynamics Using Non-Linear Dimensionality Reduction
Authors: Richings Gareth W. , Habershon Scott
Published: December 2021

Grid-based schemes for simulating quantum dynamics, such as the multi-configuration time-dependent Hartree (MCTDH) method, provide highly accurate predictions of the coupled nuclear and electronic dynamics in molecular systems. Such approaches provide a multi-dimensional, time-dependent view of the system wavefunction represented on a coordinate grid; in the case of non-adiabatic simulations, additional information about the state populations adds a further layer of complexity. As such, wavepacket motion on potential energy surfaces which couple many nuclear and electronic degrees-of-freedom can be extremely challenging to analyse in order to extract physical insight beyond the usual expectation-value picture. Here, we show that non-linear dimensionality reduction (NLDR) methods, notably diffusion maps, can be adapted to extract information from grid-based wavefunction dynamics simulations, providing insight into key nuclear motions which explain the observed dynamics. This approach is demonstrated for 2-D and 9-D models of proton transfer in salicylaldimine, as well as 8-D and full 12-D simulations of cis-trans isomerization in ethene; these simulations demonstrate how NLDR can provide alternative views of wavefunction dynamics, and also highlight future developments.
Band Structure and Energy Level Alignment of Chiral Graphene Nanoribbons on Silver Surfaces
Authors: Corso Martina , Menchón Rodrigo E. , Piquero-Zulaica Ignacio , Vilas-Varela Manuel , Ortega J. Enrique , Peña Diego , Garcia-Lekue Aran , de Oteyza Dimas G.
Published: December 2021

Chiral graphene nanoribbons are extremely interesting structures due to their narrow band gaps and potential development of spin-polarized edge states. Here, we study their band structure on low work function silver surfaces. The use of a curved Ag single crystal provides, within the same sample, regions of disparate step structure and step density. Whereas the former leads to distinct azimuthal growth orientations of the graphene nanoribbons atop, the latter modulates the substrate’s work function and thereby the interface energy level alignment. In turn, we disclose the associated charge transfer from the substrate to the ribbon and assess its effect on the nanoribbon’s properties and the edge state magnetization.
In Situ Assembly of Nanomaterials and Molecules for the Signal Enhancement of Electrochemical Biosensors
Authors: Chang Yong , Xia Ning , Huang Yaliang , Sun Zhifang , Liu Lin
Published: December 2021

The physiochemical properties of nanomaterials have a close relationship with their status in solution. As a result of its better simplicity than that of pre-assembled aggregates, the in situ assembly of nanomaterials has been integrated into the design of electrochemical biosensors for the signal output and amplification. In this review, we highlight the significant progress in the in situ assembly of nanomaterials as the nanolabels for enhancing the performances of electrochemical biosensors. The works are discussed based on the difference in the interactions for the assembly of nanomaterials, including DNA hybridization, metal ion–ligand coordination, metal–thiol and boronate ester interactions, aptamer–target binding, electrostatic attraction, and streptavidin (SA)–biotin conjugate. We further expand the range of the assembly units from nanomaterials to small organic molecules and biomolecules, which endow the signal-amplified strategies with more potential applications.
Polarization Angle Dependence of Optical Gain in a Hybrid Structure of Alexa-Flour 488/M13 Bacteriophage
Authors: Kim Inhong , Jang Juyeong , Lee Seunghwan , Kim Won-Geun , Oh Jin-Woo , Wang Irène , Vial Jean-Claude , Kyhm Kwangseuk
Published: December 2021

We measured optical modal gain of a dye–virus hybrid structure using a variable stripe length method, where Alexa-fluor-488 dye was coated on a virus assembly of M13 bacteriophage. Inspired by the structural periodicity of the wrinkle-like virus assembly, the edge emission of amplified spontaneous emission was measured for increasing excited optical stripe length, which was aligned to be either parallel or perpendicular to the wrinkle alignment. We found that the edge emission showed a strong optical anisotropy, and a spectral etalon also appeared in the gain spectrum. These results can be attributed to the corrugated structure, which causes a similar effect to a DFB laser, and we also estimated effective cavity lengths.
Enhancement of InSe Field-Effect-Transistor Performance against Degradation of InSe Film in Air Environment
Authors: Zhang Yadong , Sun Xiaoting , Jia Kunpeng , Yin Huaxiang , Luo Kun , Yu Jiahan , Wu Zhenhua
Published: December 2021

The degradation of InSe film and its impact on field effect transistors are investigated. After the exposure to atmospheric environment, 2D InSe flakes produce irreversible degradation that cannot be stopped by the passivation layer of h-BN, causing a rapid decrease for InSe FETs performance, which is attributed to the large number of traps formed by the oxidation of 2D InSe and adsorption to impurities. The residual photoresist in lithography can cause unwanted doping to the material and reduce the performance of the device. To avoid contamination, a high-performance InSe FET is achieved by a using hard shadow mask instead of the lithography process. The high-quality channel surface is manifested by the hysteresis of the transfer characteristic curve. The hysteresis of InSe FET is less than 0.1 V at Vd of 0.2, 0.5, and 1 V. And a high on/off ratio of 1.25 × 108 is achieved, as well relative high Ion of 1.98 × 10−4 A and low SS of 70.4 mV/dec at Vd = 1 V are obtained, demonstrating the potential for InSe high-performance logic device.
Photo-Responsivity Improvement of Photo-Mobile Polymers Actuators Based on a Novel LCs/Azobenzene Copolymer and ZnO Nanoparticles Network
Authors: Sagnelli Domenico , Calabrese Marcella , Kaczmarczyk Olga , Rippa Massimo , Vestri Ambra , Marchesano Valentina , Kortsen Kristoffer , Cuzzucoli Crucitti Valentina , Villani Fulvia , Loffredo Fausta , Borriello Carmela , Nenna Giuseppe , Cocca Mariacristina , Ambrogi Veronica , Matczyszyn Katarzyna , Simoni Francesco , Petti Lucia
Published: December 2021

The efficiency of photomobile polymers (PMP) in the conversion of light into mechanical work plays a fundamental role in achieving cutting-edge innovation in the development of novel applications ranging from energy harvesting to sensor approaches. Because of their photochromic properties, azobenzene monomers have been shown to be an efficient material for the preparation of PMPs with appropriate photoresponsivity. Upon integration of the azobenzene molecules as moieties into a polymer, they act as an engine, allowing fast movements of up to 50 Hz. In this work we show a promising approach for integrating ZnO nanoparticles into a liquid crystalline polymer network. The addition of such nanoparticles allows the trapping of incoming light, which acts as diffusive points in the polymer matrix. We characterized the achieved nanocomposite material in terms of thermomechanical and optical properties and finally demonstrated that the doped PMP was better performing that the undoped PMP film.
Oral Intake of Enzymatically Decomposed AP Collagen Peptides Improves Skin Moisture and Ceramide and Natural Moisturizing Factor Contents in the Stratum Corneum
Authors: Jung Kyoungmi , Kim Seung-Hun , Joo Kyung-Mi , Lim Sung-Hwan , Shin Jin-Hee , Roh Jonghwa , Kim Eunjoo , Park Chan Woong , Kim Wangi
Published: December 2021

The stratum corneum (SC) is the outermost layer of the epidermis and plays an important role in maintaining skin moisture and protecting the skin from the external environment. Ceramide and natural moisturizing factor (NMF) are the major SC components that maintain skin moisture. In this study, we investigated whether the oral intake of enzymatically decomposed AP collagen peptides (APCPs) can improve skin moisture and barrier function by assessing changes in the ceramide and NMF contents in the SC after APCP ingestion with the aim to develop a skin functional food. Fifty participants orally ingested APCP (1000 mg) or placebo for 12 weeks, and then, skin hydration and skin texture were evaluated. SC samples were collected to analyze skin scaling, ceramide, and NMF contents. Participants in the APCP group exhibited improved skin moisture content by 7.33% (p = 0.031) and roughness by −4.09% (p = 0.036) when compared with those in the placebo group. NMF content; the amounts of amino acids (AA), including glycine and proline; and AA derivatives were significantly increased in the APCP group (31.98 μg/mg protein) compared to those in the placebo group (−16.01 μg/mg protein) (p = 0.006). The amounts of total ceramides and ceramide subclasses were significantly higher in the APCP group than in the placebo group (p = 0.014). In conclusion, our results demonstrate that APCP intake improves skin moisture and increase the ceramide and NMF contents in the SC, thereby enhancing the skin barrier function.
The Beneficial Effects of Astaxanthin on Glucose Metabolism and Modified Low-Density Lipoprotein in Healthy Volunteers and Subjects with Prediabetes
Authors: Urakaze Masaharu , Kobashi Chikaaki , Satou Yukihiro , Shigeta Kouichi , Toshima Masahiro , Takagi Masatoshi , Takahashi Jiro , Nishida Hiroshi
Published: December 2021

Astaxanthin (ASTX) is an antioxidant agent. Recently, its use has been focused on the prevention of diabetes and atherosclerosis. We examined the effects of astaxanthin supplementation for 12 weeks on glucose metabolism, glycemic control, insulin sensitivity, lipid profiles and anthropometric indices in healthy volunteers including subjects with prediabetes with a randomized, placebo-controlled trial. Methods: We enrolled 53 subjects who met our inclusion criteria and administered them with 12 mg astaxanthin or a placebo once daily for 12 weeks. Subsequently, their HbA1c levels, lipid profiles and biochemical parameters were determined. The participants also underwent a 75 g oral glucose tolerance test (OGTT), vascular endothelial function test and measurement of the visceral fat area. Results: After astaxanthin supplementation for 12 weeks, glucose levels after 120 min in a 75 g OGTT significantly decreased compared to those before supplementation. Furthermore, the levels of HbA1c (5.64 ± 0.33 vs. 5.57 ± 0.39%, p < 0.05), apo E (4.43 ± 1.29 vs. 4.13 ± 1.24 mg/dL, p < 0.05) and malondialdehyde-modified low-density lipoprotein (87.3 ± 28.6 vs. 76.3 ± 24.6 U/L, p < 0.05) were also reduced, whereas total cholesterol (TC), triglyceride (TG) and high-density lipoprotein-C (HDL-C) levels were unaltered. The Matuda index, which is one of the parameters of insulin resistance, was improved in the ASTX group compared to that before supplementation. Conclusions: our results suggest that ASTX may have preventive effects against diabetes and atherosclerosis and may be a novel complementary treatment option for the prevention of diabetes in healthy volunteers, including subjects with prediabetes, without adverse effects.
Different Physiology in the Jellyfish Cassiopea xamachana and C. frondosa in Florida Bay
Authors: Fitt William K. , Hofmann Dietrich K. , Kemp Dustin W. , Ohdera Aki H.
Published: December 2021

The jellyfish Cassiopea xamachana and C. frondosa co-occur within some habitats in the Florida Keys, but the frequency with which this occurs is low. It is hypothesized that the symbiosis with different dinoflagellates in the Symbiodiniaceae is the reason: the medusae of C. xamachana contain heat-resistant Symbiodinium microadriaticum (ITS-type A1), whereas C. frondosa has heat-sensitive Breviolum sp. (ITS-type B19). Cohabitation occurs at depths of about 3–4 m in Florida Bay, where the water is on average 0.36 °C cooler, or up to 1.1 °C cooler per day. C. frondosa tends not to be found in the warmer and shallower (<2 m) depths of Florida Bay. While the density of symbionts is about equal in the small jellyfish of the two species, large C. frondosa medusae have a greater density of symbionts and appear darker in color compared to large C. xamachana. However, the number of symbionts per amebocyte are about the same, which implies that the large C. frondosa has more amebocytes than the large C. xamachana. The photosynthetic rate is similar in small medusae, but a greater reduction in photosynthesis is observed in the larger medusae of C. xamachana compared to those of C. frondosa. Medusae of C. xamachana have greater pulse rates than medusae of C. frondosa, suggestive of a greater metabolic demand. The differences in life history traits of the two species were also investigated to understand the factors that contribute to observed differences in habitat selection. The larvae of C. xamachana require lower concentrations of inducer to settle/metamorphose, and they readily settle on mangrove leaves, submerged rock, and sand compared to the larvae of C. frondosa. The asexual buds of C. xamachana are of a uniform and similar shape as compared to the variably sized and shaped buds of C. frondosa. The larger polyps of C. frondosa can have more than one attachment site compared to the single holdfast of C. xamachana. This appears to be an example of niche diversification that is likely influenced by the symbiont, with the ecological generalist and heat-resistant S. microadriaticum thriving in C. xamachana in a wider range of habitats as compared to the heat-sensitive symbiont Breviolum sp., which is only found in C. frondosa in the cooler and deeper waters.
Insects as Diet and Therapy: Perspectives on Their Use for Combating Diabetes Mellitus in Tanzania
Authors: Verheyen Geert René , Pieters Luc , Maregesi Sheila , Van Miert Sabine
Published: December 2021

More than 450 million people worldwide are suffering from diabetes and this number is expected to increase. In developing countries, such as Tanzania, the number of patients suffering from diabetes and associated diseases is increasing as well. Up to 80% of the Tanzanian people rely on traditional medicines for their health care services. The nature of Tanzanian is very rich in different plant and insect species, and this could be exploited through their implementation in preventive and/or curative approaches in the battle against diabetes. The implementation of healthy insects in the diets of people may help in the prevention of obesity, which is a risk factor in the etiology of diabetes, while the identification of small molecules in insects may help in the discovery of potential new drugs that can be used in the treatment of diabetes. In this paper, an overview on the potential implementation of insects against diabetes is presented.
Pyrrolotriazinone as an Underexplored Scaffold in Drug Discovery
Authors: Ge Tony , Cintrat Jean-Christophe
Published: December 2021

Heterocyclic amino derivatives have been extensively synthesized and validated as potent bioactive compounds, and nowadays, numerous marketed drugs share these scaffolds, from very simple structures (monoamino, monocyclic compounds) to much more complex molecules (polycyclic derivatives with two or more nitrogen atoms within the (fused) rings). In a constant quest for new chemical entities in drug discovery, a few novel heterocycles have emerged in recent years as promising building blocks for the obtainment of bioactive modulators. In this context, pyrrolotriazinones have attracted attention, and some show promising biological activities. Here, we offer an extensive review of pyrrolo[2,1-f][1,2,4]triazin-4(1H)-one and pyrrolo[1,2-d][1,2,4]triazin-4(3H)-one, describing their biological properties en route to drug discovery.
A Deep-Learning Proteomic-Scale Approach for Drug Design
Authors: Overhoff Brennan , Falls Zackary , Mangione William , Samudrala Ram
Published: December 2021

Computational approaches have accelerated novel therapeutic discovery in recent decades. The Computational Analysis of Novel Drug Opportunities (CANDO) platform for shotgun multitarget therapeutic discovery, repurposing, and design aims to improve their efficacy and safety by employing a holistic approach that computes interaction signatures between every drug/compound and a large library of non-redundant protein structures corresponding to the human proteome fold space. These signatures are compared and analyzed to determine if a given drug/compound is efficacious and safe for a given indication/disease. In this study, we used a deep learning-based autoencoder to first reduce the dimensionality of CANDO-computed drug–proteome interaction signatures. We then employed a reduced conditional variational autoencoder to generate novel drug-like compounds when given a target encoded “objective” signature. Using this approach, we designed compounds to recreate the interaction signatures for twenty approved and experimental drugs and showed that 16/20 designed compounds were predicted to be significantly (p-value ≤ 0.05) more behaviorally similar relative to all corresponding controls, and 20/20 were predicted to be more behaviorally similar relative to a random control. We further observed that redesigns of objectives developed via rational drug design performed significantly better than those derived from natural sources (p-value ≤ 0.05), suggesting that the model learned an abstraction of rational drug design. We also show that the designed compounds are structurally diverse and synthetically feasible when compared to their respective objective drugs despite consistently high predicted behavioral similarity. Finally, we generated new designs that enhanced thirteen drugs/compounds associated with non-small cell lung cancer and anti-aging properties using their predicted proteomic interaction signatures. his study represents a significant step forward in automating holistic therapeutic design with machine learning, enabling the rapid generation of novel, effective, and safe drug leads for any indication.
29th Annual GP2A Medicinal Chemistry Conference
Authors: Helesbeux Jean-Jacques , Carro Laura , McCarthy Florence O. , Moreira Vânia M. , Giuntini Francesca , O’Boyle Niamh , Matthews Susan E. , Bayraktar Gülşah , Bertrand Samuel , Rochais Christophe , Marchand Pascal
Published: December 2021

The 29th Annual GP2A (Group for the Promotion of Pharmaceutical chemistry in Academia) Conference was a virtual event this year due to the COVID-19 pandemic and spanned three days from Wednesday 25 to Friday 27 August 2021. The meeting brought together an international delegation of researchers with interests in medicinal chemistry and interfacing disciplines. Abstracts of keynote lectures given by the 10 invited speakers, along with those of the 8 young researcher talks and the 50 flash presentation posters, are included in this report. Like previous editions, the conference was a real success, with high-level scientific discussions on cutting-edge advances in the fields of pharmaceutical chemistry.