bluuebunny/crossref_metadata_2025 huggingface dataset:
Multi-Omic Analysis to Characterize Metabolic Adaptation of the E. coli Lipidome in Response to Environmental Stress
Authors: Kralj Thomas , Nuske Madison , Hofferek Vinzenz , Sani Marc-Antoine , Lee Tzong-Hsien , Separovic Frances , Aguilar Marie-Isabel , Reid Gavin E.
Published: February 2022

As an adaptive survival response to exogenous stress, bacteria undergo dynamic remodelling of their lipid metabolism pathways to alter the composition of their cellular membranes. Here, using Escherichia coli as a well characterised model system, we report the development and application of a ‘multi-omics’ strategy for comprehensive quantitative analysis of the temporal changes in the lipidome and proteome profiles that occur under exponential growth phase versus stationary growth phase conditions i.e., nutrient depletion stress. Lipidome analysis performed using ‘shotgun’ direct infusion-based ultra-high resolution accurate mass spectrometry revealed a quantitative decrease in total lipid content under stationary growth phase conditions, along with a significant increase in the mol% composition of total cardiolipin, and an increase in ‘odd-numbered’ acyl-chain length containing glycerophospholipids. The inclusion of field asymmetry ion mobility spectrometry was shown to enable the enrichment and improved depth of coverage of low-abundance cardiolipins, while ultraviolet photodissociation-tandem mass spectrometry facilitated more complete lipid structural characterisation compared with conventional collision-induced dissociation, including unambiguous assignment of the odd-numbered acyl-chains as containing cyclopropyl modifications. Proteome analysis using data-dependent acquisition nano-liquid chromatography mass spectrometry and tandem mass spectrometry analysis identified 83% of the predicted E. coli lipid metabolism enzymes, which enabled the temporal dependence associated with the expression of key enzymes responsible for the observed adaptive lipid metabolism to be determined, including those involved in phospholipid metabolism (e.g., ClsB and Cfa), fatty acid synthesis (e.g., FabH) and degradation (e.g., FadA/B,D,E,I,J and M), and proteins involved in the oxidative stress response resulting from the generation of reactive oxygen species during β-oxidation or lipid degradation.
2-Year-Old and 3-Year-Old Italian ALS Patients with Novel ALS2 Mutations: Identification of Key Metabolites in Their Serum and Plasma
Authors: Gautam Mukesh , Carratore Renata Del , Helmold Benjamin , Tessa Alessandra , Gozutok Oge , Chandel Navdeep , Idrisoglu Halil , Bongioanni Paolo , Battini Roberta , Ozdinler P.Hande
Published: February 2022

Pathogenic variants in ALS2 have been detected mostly in juvenile cases of amyotrophic lateral sclerosis (ALS), affecting mainly children and teenagers. Patients with ALS2 mutations demonstrate early onset cortical involvement in ALS. Currently, there are no effective treatment options. There is an immense need to reveal the underlying causes of the disease and to identify potential biomarkers. To shed light onto the metabolomic events that are perturbed with respect to ALS2 mutations, we investigated the metabolites present in the serum and plasma of a three-year-old female patient (AO) harboring pathogenic variants in ALS2, together with her relatives, healthy male and female controls, as well as another two-year-old patient DH, who had mutations at different locations and domains of ALS2. Serum and plasma samples were analyzed with a quantitative metabolomic approach to reveal the identity of metabolites present in serum and plasma. This study not only shed light onto the perturbed cellular pathways, but also began to reveal the presence of a distinct set of key metabolites that are selectively present or absent with respect to ALS2 mutations, laying the foundation for utilizing metabolites as potential biomarkers for a subset of ALS.
Differences between Arterial and Venous Umbilical Cord Plasma Metabolome and Association with Parity
Authors: Hartvigsson Olle , Barman Malin , Savolainen Otto , Ross Alastair B. , Sandin Anna , Jacobsson Bo , Wold Agnes E. , Sandberg Ann-Sofie , Brunius Carl
Published: February 2022

Umbilical cord blood is frequently used in health monitoring of the neonate. Results may be affected by the proportion of arterial and venous cord blood, the venous blood coming from the mother to supply oxygen and nutrients to the infant, and the arterial carrying waste products from the fetus. Here, we sampled arterial and venous umbilical cords separately from 48 newly delivered infants and examined plasma metabolomes using GC-MS/MS metabolomics. We investigated differences in metabolomes between arterial and venous blood and their associations with gestational length, birth weight, sex, and whether the baby was the first born or not, as well as maternal age and BMI. Using multilevel random forest analysis, a classification rate of 79% was achieved for arteriovenous differences (p = 0.004). Several monosaccharides had higher concentrations in the arterial cord plasma while amino acids were higher in venous plasma, suggesting that the main differences in the measured arterial and venous plasma metabolomes are related to amino acid and energy metabolism. Venous cord plasma metabolites related to energy metabolism were positively associated with parity (77% classification rate, p = 0.004) while arterial cord plasma metabolites were not. This underlines the importance of defining cord blood type for metabolomic studies.
Expanded Reactor Engineering Calculations for the Oxidative Coupling of Methane
Authors: Molla Andrin , Rivera Sonya , Pera Phillip , Landaverde Michael , Barat Robert
Published: February 2022

The catalytic activation of CH4 by limited amounts of O2 produces a mixture of synthesis gas (CO, H2) and light hydrocarbons (C2Hx), the relative amounts of each depending on catalyst type and process conditions. Using an elementary reaction mechanism for the oxidative coupling of methane (OCM) on a La2O3/CeO2 catalyst derived from the literature, this study replaces the activating O2 with moist H2O2 vapor to reduce synthesis gas production while improving C2Hx yields and selectivities. As the H2O2 content of the activating oxidant rises, more of the CH4 conversion occurs in the gas phase instead of with the catalytic surface. In a packed bed reactor (PBR), the use of H2O2 allows the PBR “light-off” to occur using a lower feed temperature. In exchange for a small decline in CH4 conversion, C2Hx selectivity increases while synthesis gas production drops. In a continuous stirred tank reactor (CSTR), H2O2 improves C2Hx over synthesis gas across a wider range of feed temperatures than is possible with the PBR. This suggests the CSTR will likely reduce OCM preheating requirements.
Acetylcholinesterase Activity Influenced by Lipid Membrane Area and Surface Acoustic Waves
Authors: Schnitzler Lukas G. , Baumgartner Kathrin , Kolb Anna , Braun Benedikt , Westerhausen Christoph
Published: February 2022

According to the current model of nerve propagation, the function of acetylcholinesterase (AChE) is to terminate synaptic transmission of nerve signals by hydrolyzing the neurotransmitter acetylcholine (ACh) in the synaptic cleft to acetic acid (acetate) and choline. However, extra-synaptic roles, which are known as ‘non-classical’ roles, have not been fully elucidated. Here, we measured AChE activity with the enzyme bound to lipid membranes of varying area per enzyme in vitro using the Ellman assay. We found that the activity was not affected by density fluctuations in a supported lipid bilayer (SLB) induced by standing surface acoustic waves. Nevertheless, we found twice as high activity in the presence of small unilamellar vesicles (SUV) compared to lipid-free samples. We also showed that the increase in activity scaled with the available membrane area per enzyme.
Particle-Induced Electrostatic Repulsion within an Electric Curtain Operating below the Paschen Limit
Authors: Williams Stuart J. , Schneider Joseph D. , King Benjamin C. , Green Nicolas G.
Published: February 2022

The electric curtain is a platform developed to lift and transport charged particles in air. Its premise is the manipulation of charged particles; however, fewer investigations isolate dielectric forces that are observed at lower voltages (i.e., less than the Paschen limit). This work focuses on observations of simultaneous dielectrophoretic and electrostatic forces. The electric curtain was a printed circuit board with interdigitated electrodes (0.020 inch width and spacing) coated with a layer of polypropylene, where a standing wave or travelling wave AC signal was applied (50 Hz) to produce an electric field below the Paschen limit. Soda lime glass beads (180–212 µm) demonstrated oscillatory rolling via dielectrophoretic forces. In addition, several particles simultaneously experienced rapid projectile repulsion, a behavior consistent with electrostatic phenomena. This second result is discussed as a particle-induced local increase in the electric field, with simulations demonstrating that a particle in close proximity to the curtain’s surface produces a local field enhancement of over 2.5 times. The significance of this is that individual particles themselves can trigger electrostatic repulsion in an otherwise dielectric system. These results could be used for advanced applications where particles themselves provided triggered responses, perhaps for selective sorting of micrometer particles in air.
Wireless Control Combining Myoelectric Signal and Human Body Communication for Wearable Robots
Authors: Iguchi Taisuke , Kondo Ikuma , Wang Jianqing
Published: February 2022

In this study, a communication module based on human body communication was developed to wirelessly control a wearable robot hand based on myoelectric signals. The communication module adopts 10–60 MHz band and an impulse radio multi-pulse position modulation method to achieve low transmission loss and high data rate. A technique to reduce the module size was developed by sharing the myoelectric signal detection electrode and transmitting electrode, and three receiving electrode structures were investigated to improve signal transmission performance. As a result, the developed communication module provides a packet detection rate of 100% and a bit error rate of less than 10−6 up to at least 110 cm along the arm, and a wearable robot hand was demonstrated to be properly controlled based on a human subject’s myoelectric signals.
Test and Improvement of a Fuze MEMS Setback Arming Device Based on the EDM Process
Authors: Qin Yu , Shen Yanbai , Zou Xiannan , Hao Yongping
Published: February 2022

This paper introduces the working principle of a MEMS safety and arming (S&A) device for a fuze that is installed perpendicular to the axis of the projectile. Additionally, the application of low-speed wire electrical discharge machining (EDM) in the fabrication of the device is proposed. Microsprings are susceptible to flexural deformation and secondary deformation in the EDM process, a problem that is solved by designing the auxiliary support beam, using multiple cuts, destress annealing and optimizing the processing parameters. The difficult problem of setback slider deformation in the principle prototype test is properly solved by establishing V-shaped grooves at both ends of the setback slider. The connection mode between the microspring and the frame is changed to a clearance fit connection. The improved setback arming device can guarantee service process safety and launch reliability. The maximum overload that can be withstood in service processing is 20,000 g, and the minimum overload for safety release during launch is 12,000 g. The results show that the EDM process can greatly reduce the machining cost while improving the machining precision and machining speed, which can compensate for the defects of the current manufacturing technology.
Microscopic Swarms: From Active Matter Physics to Biomedical and Environmental Applications
Authors: Fu Yulei , Yu Hengao , Zhang Xinli , Malgaretti Paolo , Kishore Vimal , Wang Wendong
Published: February 2022

Microscopic swarms consisting of, e.g., active colloidal particles or microorganisms, display emergent behaviors not seen in equilibrium systems. They represent an emerging field of research that generates both fundamental scientific interest and practical technological value. This review seeks to unite the perspective of fundamental active matter physics and the perspective of practical applications of microscopic swarms. We first summarize experimental and theoretical results related to a few key aspects unique to active matter systems: the existence of long-range order, the prediction and observation of giant number fluctuations and motility-induced phase separation, and the exploration of the relations between information and order in the self-organizing patterns. Then we discuss microscopic swarms, particularly microrobotic swarms, from the perspective of applications. We introduce common methods to control and manipulate microrobotic swarms and summarize their potential applications in fields such as targeted delivery, in vivo imaging, biofilm removal, and wastewater treatment. We aim at bridging the gap between the community of active matter physics and the community of micromachines or microrobotics, and in doing so, we seek to inspire fruitful collaborations between the two communities.
Light-Induced Dynamic Holography
Authors: Lucchetta Daniele Eugenio , Di Donato Andrea , Paturzo Melania , Singh Gautam , Castagna Riccardo
Published: February 2022

Holographic photomobile polymers (H-PMP) are a novel class of photomobile materials in which holograms can be optically recorded. They can be used in a large variety of applications, including optical switches and color selectors. In this work, we show one of the most important properties of the photomobile film, which is the photophobicity of the unpolymerized parts of the photomobile mixture. In order to investigate this property, we recorded a transmission phase grating on an H-PMP film, and used a different experimental technique to measure the diffraction efficiency, surface tension, and mixture properties. The results allowed for a better understanding of the mechanism of the light-controlled bending observed in these compounds.
Diffusion and Sorption Studies of Cs, Sr and Co in Intact Crystalline Rock
Authors: Li Xiaodong , Sammaljärvi Juuso , Meng Shuo , Liu Longcheng , Siitari-Kauppi Marja , Martin Andrew
Published: February 2022

Three cationic tracers, Sr2+, Co2+ and Cs+ were tested with a modified electromigration device by applying 2V, 3V and 4V voltage gradients over an intact Grimsel granodiorite rock sample. An ideal plug-flow model and an advection-dispersion model were applied to analyze the breakthrough curves. Matrix characterization by C-14-PMMA autoradiography and scanning electron microscopy showed that in the centimeter scale of Grimsel granodiorite rock, the interconnected matrix porosity forms a well-connected network for diffusion. Micrometer-scale fissures are transecting biotite and chlorite minerals, indicating sorption of the studied cations. The ideal plug-flow model indicated that the effective diffusion coefficients (De values) for Sr2+, Co2+ and Cs+ tracer ions within the Grimsel granodiorite rock were 3.20 × 10−13 m2/s, 1.23 × 10−13 m2/s and 2.25 × 10−12 m2/s, respectively. De values were also derived from the advection-dispersion model, from which 2.86 × 10−13 m2/s, 1.35 × 10−13 m2/s and 2.26 × 10−12 m2/s were calculated. The diffusion speed for the tracers was in the sequence of Cs+ > Sr2+ > Co2+ that is in the same sequence as their diffusion in diluted water. The distribution coefficients (Kd values) calculated from the models covered the range of two magnitudes (from 10−7 m3/kg to 10−5 m3/kg). The result indicated that the sorption process of the studied elements did not reach equilibrium during the electromigration process, mainly due to the too much acceleration of the migration speed by the voltage gradients applied over the rock sample.
Sr-Nd Isotopic Composition of Pyroxenes as a Provenance Indicator of a Double-Volcanic Source in Sands of the Ofanto River (Southern Italy)
Authors: Donato Paola , De Rosa Rosanna , Tenuta Mariano , Iovine Raffaella Silvia , Totaro Federica , D’Antonio Massimo
Published: February 2022

The sands of the Ofanto River (Southern Italy) include a volcaniclastic component represented by clinopyroxene, melanite garnet, amphibole and subordinate volcanic lithics. In order to infer the provenance of this component, we have conducted a microanalytical and isotopic study on the volcanic minerals of the sands collected in three different sites along the Ofanto River: (1) upstream sector, where only sedimentary rocks are drained; (2) middle course, along a tributary draining only the Monte Vulture volcanic rocks, (3) the mouth of the Ofanto. Moreover, minerals of the beach sands of the Tyrrhenian Cilento coast were analyzed for comparison. The microanalytical study and the Sr-Nd isotopic composition reveal the existence of two populations of pyroxenes characterized by distinct isotopic signatures and indicating a provenance from two different volcanic sources. One is confidently identifiable with Monte Vulture, and is evident in the minerals of the middle course and mouth sands. The pyroxenes of the upstream sector, isotopically similar to those of the Cilento coast, have a Campanian signature. The simultaneous occurrence of amphibole and garnet point to the explosive eruptions of Mount Vesuvius as the most probable sources of these minerals. The absence of Campanian pyroxenes at the mouth of the Ofanto River could be related to the occurrence of dams limiting the transport of solids along the river.
X-ray Diffraction Phase Analysis of Changes in the Lattice of Pervouralsk Quartzite upon Heating
Authors: Kukartsev Viktor Alekseevich , Cherepanov Aleksandr Ivanovich , Kukartsev Vladislav Viktorovich , Tynchenko Vadim Sergeevich , Bukhtoyarov Vladimir Viktorovich , Popov Aleksei Mikhailovich , Sergienko Roman Borisovich , Tynchenko Sergei Vasilievich
Published: February 2022

At present, quartzite is widely used across many industries. The properties of quartzite significantly affect the technology used during the preparation of the raw materials as well as the technology used for manufacturing the final product, which may be intended for further operation at different temperatures. The purpose of the study was to create a scheme for the transformation of quartzite that would describe the changes in the parameters of its lattice parameter upon heating and would offer guidance regarding the drying technology and technology required to obtain tridymite. A Bruker D8 Advance diffractometer was used to study changes in the phase composition of quartzite at the temperatures of 200, 400, 600, 879, 1000, 1200, 1470, and 1550 °C. A detailed scheme of transformations of PKMVI-1 quartzite with a SiO2 content of at least 97.5% at normal pressure was proposed for crystalline modifications formed during its heating. As a result of this research, the changes in the parameters of the lattice parameter—such as the average interplanar distance davg, the volume of the unit cell Vavg, the density of the unit cell Davg, and the molecular weight Mavg—were established.
Three-Dimensional Quantitative Recognition of Filler Materials Ahead of a Tunnel Face via Time-Energy Density Analysis of Wavelet Transforms
Authors: Zhang Sheng , Zhang Liang , He Wenchao , Ling Tonghua , Deng Zongwei , Fu Guihai
Published: February 2022

Advanced geological prediction of tunnels has become an indispensable task to ensure the safety and effectiveness of tunnel construction before excavation in karst areas. Geological disasters caused by unfavorable geological conditions, such as karst caves, faults, and broken zones ahead of a tunnel face, are highly sudden and destructive. Determining how to predict the spatial location and geometric size of unfavorable geological bodies accurately is a challenging problem. In order to facilitate a three-dimensional quantitative analysis of the filler material ahead of the tunnel face, a biorthogonal wavelet with short support, linear phase, and highly matching waveform of ground penetrating radar (GPR) wavelet is constructed by lifting a simple and general initial filter on the basis of lifting wavelet theory. A method for a time-energy density analysis of wavelet transforms (TEDAWT) is proposed in accordance with the biorthogonal wavelet. Fifteen longitudinal and horizontal survey lines are used to detect void fillers of different heights. Then, static correction, DC bias, gain, band-pass filtering, and offset processing are performed in the original GPR profile to enhance reflected signals and converge diffraction signals. A slice map of GPR profile is generated in accordance with the relative position of longitudinal and horizontal survey lines in space. The wavelet transform analysis of a single-channel signal of each survey line is performed by adopting the TEDAWT method because of the similar rule of the single-channel signal of GPR on the waveform overlay and the ability of the constructed wavelet basis to highlight the time-frequency characteristics of GPR signals. The characteristic value points of the first and second interfaces of the void fillers can be clearly determined, and the three-dimensional spatial position and geometric sizes of different void fillers can be obtained. Therefore, the three-dimensional visualization of GPR data is realized. Results show that the TEDAWT method has a good practical application effect in the quantitative identification of void fillers, which provides a basis for the interpretation of advanced geological prediction data of tunnels and for the construction decision.
A Hybrid Experimental and Theoretical Approach to Optimize Recovery of Rare Earth Elements from Acid Mine Drainage Precipitates by Oxalic Acid Precipitation
Authors: Wang Yan , Ziemkiewicz Paul , Noble Aaron
Published: February 2022

The development of processing techniques for the extraction of rare earth elements and critical minerals (REE/CM) from acid mine drainage precipitates (AMDp) has attracted increased interest in recent years. Processes under development often utilize a standard hydrometallurgical approach that includes leaching and solvent extraction followed by oxalic acid precipitation and calcination to produce a final rare earth oxide product. Impurities such as Ca, Al, Mn, Fe and Mg can be detrimental in the oxalate precipitation step and a survey of the literature showed limited data pertaining to the REE precipitation efficiency in solutions with high impurity concentrations. As such, a systematic laboratory-scale precipitation study was performed on a strip solution generated by the acid leaching and solvent extraction of an AMDp feedstock to identify the optimal processing conditions that maximize REE precipitation efficiency and product purity while minimizing the oxalic acid dosage. Given the unique chemical characteristics of AMDp, the feed solution utilized in this study contained a moderate concentration of REEs (440 mg/L) as well a significant concentration (>7000 mg/L total) of non-REE contaminants such as Ca, Al, Mn, Fe and Mg. Initially, a theoretical basis for the required oxalic acid dose, optimal pH and predicted precipitation efficiency was established by solution equilibrium calculations. Following the solution chemistry calculations, bench-scale precipitation experiments were conducted and these test results indicate that a pH of 1.5 to 2, a reaction time of more than 2 h and an oxalic acid dosage of 30 to 40 g/L optimized the REEs recovery of at ~95% to nearly 100% for individual REE species. The test results validated the optimal pH predicted by the solution chemistry calculations (1.5 to 5); however, the predicted dosage needed for complete REE recovery (10 g/L) was significantly lower than the experimentally-determined dosage of 30 to 40 g/L. The reason for this discrepancy was determined to be due to the large concentration of impurities and large number of potential metal complexes that cause inaccuracies in the solution equilibrium calculations. Based on these findings, a hybrid experimental and theoretical approach is proposed for future oxalic acid precipitation optimization studies.
Structural Breakdown of Natural Epidote and Clinozoisite in High-T and Low-P Conditions and Characterization of Its Products
Authors: Kozáková Petra , Miglierini Marcel , Čaplovičová Mária , Škoda Radek , Bačík Peter
Published: February 2022

A heat treatment was performed on selected epidote and clinozoisite crystals to establish the nature of any changes in the optical and crystal-chemical properties and to identify a breakdown product using a wide spectrum of analytical methods. Natural samples were heated from 900 to 1200 °C under atmospheric pressure in ambient oxidation conditions for 12 h. Epidote and clinozoisite were stable at 900 °C; those heated at 1000 °C, 1100 °C, and 1200 °C exhibited signs of breakdown, with the development of cracks and fissures. The average chemical composition of epidote is Ca2.000Al2.211Fe0.742Si2.994O12(OH), while that of clinozoisite is Ca2.017A12.626Fe0.319Si3.002O12(OH). The breakdown products identified by electron microanalysis, powder X-ray diffraction, Raman spectroscopy, and high-resolution transmission electron microscopy were anorthite, pyroxene compositionally close to esseneite, and wollastonite. The decomposition of the epidote-clinozoisite solid solution is controlled by the following reaction: 4 epidote/clinozoisite → 2 pyroxene + 2 wollastonite + 4 anorthite + 2 H2O. Pyroxene likely contains a significant proportion of tetrahedral Fe3+ as documented by the Mössbauer spectroscopy. Moreover, the presence of hematite in the Mössbauer spectrum of the clinozoisite sample heated at 1200 °C can result from the following reaction: 4 epidote → pyroxene + 3 wollastonite + 4 anorthite + hematite + 2 H2O.
Anti-Tumor Active Isopropylated Fused Azaisocytosine-Containing Congeners Are Safe for Developing Danio rerio as Well as Red Blood Cells and Activate Apoptotic Caspases in Human Breast Carcinoma Cells
Authors: Sztanke Małgorzata , Rzymowska Jolanta , Sztanke Krzysztof
Published: February 2022

New isopropylated fused azaisocytosine-containing congeners (I–VI) have previously been reported as promising anticancer drug candidates, so further research on these molecules in the preclinical development phase is fully justified and necessary. For this reason, in the present paper, we assess the toxicity/safety profiles of all the compounds using Danio rerio and red blood cell models, and examine the effect of the most selective congeners on the activation of apoptotic caspases in cancer and normal cells. In order to evaluate the effect of each molecule on the development of zebrafish embryos/larvae and to select the safest compounds for further study, various phenotypic parameters (i.e., mortality, hatchability, heart rate, heart oedema, yolk sac utilization, swim bladder development and body shape) were observed, and the half maximal lethal concentration, the maximal non-lethal concentration and no observed adverse effect concentration for each compound were established. The effect of all the isopropylated molecules was compared to that of an anticancer agent pemetrexed. The lipophilicity-dependent structure–toxicity correlations were also determined. To establish the possible interaction of the compounds with red blood cells, an ex vivo hemolysis test was performed. It was shown that almost all of the investigated isopropylated congeners have no adverse phenotypic effect on zebrafish development during five-day exposure at concentrations up to 50 μM (I–III) or up to 20 μM (IV–V), and that they are less toxic for embryos/larvae than pemetrexed, demonstrating their safety. At the same time, all the molecules did not adversely affect the red blood cells, which confirms their very good hemocompatibility. Moreover, they proved to be activators of apoptotic caspases, as they increased caspase-3, -7 and -9 levels in human breast carcinoma cells. The conducted research allows us to select—from among the anticancer active drug candidates—compounds that are safe for developing zebrafish and red blood cells, suitable for further in vivo pharmacological tests.
Novel Evidence-Based Combination of Plant Extracts with Multitarget Mechanisms of Action for the Elimination of Hot Flashes during Menopause
Authors: Tsoumani Maria , Nikolaou Panagiota Efstathia , Argyropoulou Aikaterini , Tseti Ioulia , Mitakou Sofia , Andreadou Ioanna
Published: February 2022

Hot flashes are considered the most bothersome complaint during menopause. Although hormone therapy is an effective option to relieve hot flashes, it has been associated with significant side effects. The aim of our study is to suggest a novel combination of different plant extracts with distinct mechanisms of action against hot flashes. We selected the rhizome of Glycyrrhiza glabra L. (Fabaceae), the rhizome of Actaea racemosa L. (Ranunculaceae), the aerial parts of Hypericum perforatum L. (Hypericaceae) to produce extracts rich in bioactive phytochemicals and the seed oil of Oenothera biennis L. (Onagraceae). We investigated their estrogenic and antioxidant potential and their inhibitory effect against prostaglandin D2 receptor 1 (DP1) as a novel mechanistic pathway for vasodilation in hot flashes, alone or in combination. The phytochemical footprint of the extracts was analyzed using HPLC-PDA and UPLC-HRMS. We observed that the tested extracts possess different mechanisms of action. A. racemosa exerts a beneficial activation of the estrogen receptor, H. perforatum possesses the highest antioxidant capacity and the seed oil of O. biennis inhibits the DP1 receptor. The triple combination in the optimal doses pertains to efficacy against all three mechanisms of action, serves as a multitarget plant-based therapy and could serve as a novel strategy for the alleviation of hot flashes in postmenopausal women.
Intermolecular Interactions and Spectroscopic Signatures of the Hydrogen-Bonded System—n-Octanol in Experimental and Theoretical Studies
Authors: Pocheć Michał , Krupka Katarzyna M. , Panek Jarosław J. , Orzechowski Kazimierz , Jezierska Aneta
Published: February 2022

n-Octanol is the object of experimental and theoretical study of spectroscopic signatures and intermolecular interactions. The FTIR measurements were carried out at 293 K for n-octanol and its deuterated form. Special attention was paid to the vibrational features associated with the O-H stretching and the isotope effect. Density Functional Theory (DFT) in its classical formulations was applied to develop static models describing intermolecular hydrogen bond (HB) and isotope effect in the gas phase and using solvent reaction field reproduced by Polarizable Continuum Model (PCM). The Atoms in Molecules (AIM) theory enabled electronic structure and molecular topology study. The Symmetry-Adapted Perturbation Theory (SAPT) was used for energy decomposition in the dimers of n-octanol. Finally, time-evolution methods, namely classical molecular dynamics (MD) and Car-Parrinello Molecular Dynamics (CPMD) were employed to shed light onto dynamical nature of liquid n-octanol with emphasis put on metric and vibrational features. As a reference, CPMD gas phase results were applied. Nuclear quantum effects were included using Path Integral Molecular Dynamics (PIMD) and a posteriori method by solving vibrational Schrödinger equation. The latter applied procedure allowed to study the deuterium isotope effect.
Acknowledgment to Reviewers of Molecules in 2021
Authors:   Molecules Editorial Office
Published: February 2022

Rigorous peer-reviews are the basis of high-quality academic publishing [...]
Chitosan Sensitivity of Fungi Isolated from Mango (Mangifera indica L.) with Anthracnose
Authors: Valenzuela-Ortiz Griselda , Gaxiola-Camacho Soila Maribel , San-Martín-Hernández Cesar , Martínez-Téllez Miguel Ángel , Aispuro-Hernández Emmanuel , Lizardi-Mendoza Jaime , Quintana-Obregón Eber Addí
Published: February 2022

In Mexico, the mango crop is affected by anthracnose caused by Colletotrichum species. In the search for environmentally friendly fungicides, chitosan has shown antifungal activity. Therefore, fungal isolates were obtained from plant tissue with anthracnose symptoms from the state of Guerrero in Mexico and identified with the ITS and β-Tub2 genetic markers. Isolates of the Colletotrichum gloeosporioides complex were again identified with the markers ITS, Act, β-Tub2, GADPH, CHS-1, CaM, and ApMat. Commercial chitosan (Aldrich, lot # STBF3282V) was characterized, and its antifungal activity was evaluated on the radial growth of the fungal isolates. The isolated anthracnose-causing species were C. chrysophilum, C. fructicola, C. siamense, and C. musae. Other fungi found were Alternaria sp., Alternaria tenuissima, Fusarium sp., Pestalotiopsis sp., Curvularia lunata, Diaporthe pseudomangiferae, and Epicoccum nigrum. Chitosan showed 78% deacetylation degree and a molecular weight of 32 kDa. Most of the Colletotrichum species and the other identified fungi were susceptible to 1 g L−1 chitosan. However, two C. fructicola isolates were less susceptible to chitosan. Although chitosan has antifungal activity, the interactions between species of the Colletotrichum gloeosporioides complex and their effect on chitosan susceptibility should be studied based on genomic changes with molecular evidence.
Comparative Study on Volatile Compounds and Taste Components of Different Durian Cultivars Based on GC-MS, UHPLC, HPAEC-PAD, E-Tongue and E-Nose
Authors: Xiao Zuobing , Niu Minxing , Niu Yunwei
Published: February 2022

In order to comprehensively evaluate the aroma-active substances and taste components of durian, solid-phase microextraction combined with gas chromatography mass spectrometry (SPME/GC-MS), high-performance anion-exchange chromatography with pulsed amperometric detection (HPAEC-PAD) and ultra-high-performance liquid chromatography (UHPLC) were used to test the key components of three popular durian cultivars. A total of 27 volatile compounds, 5 sugars, 27 organic acids and 19 free amino acids were detected in Black Thorn (BT) durian. A total of 38 volatile compounds, 4 sugars, 27 organic acids and 19 free amino acids were detected in Monthong (MT) durian. A total of 36 volatile compounds, 4 sugars, 27 organic acids and 20 free amino acids were detected in Musang King (MK) durian. Finally, the flavor differences of the three durians were evaluated using electronic nose (e-nose) and electronic tongue (e-tongue), and different cultivars were classified through principal component analysis (PCA).
Reduced Electron Temperature in Silicon Multi-Quantum-Dot Single-Electron Tunneling Devices
Authors: Lee Youngmin , Lee So Hyun , Son Hyo Seok , Lee Sejoon
Published: February 2022

The high-performance room-temperature-operating Si single-electron transistors (SETs) were devised in the form of the multiple quantum-dot (MQD) multiple tunnel junction (MTJ) system. The key device architecture of the Si MQD MTJ system was self-formed along the volumetrically undulated [110] Si nanowire that was fabricated by isotropic wet etching and subsequent oxidation of the e-beam-lithographically patterned [110] Si nanowire. The strong subband modulation in the volumetrically undulated [110] Si nanowire could create both the large quantum level spacings and the high tunnel barriers in the Si MQD MTJ system. Such a device scheme can not only decrease the cotunneling effect, but also reduce the effective electron temperature. These eventually led to the energetic stability for both the Coulomb blockade and the negative differential conductance characteristics at room temperature. The results suggest that the present device scheme (i.e., [110] Si MQD MTJ) holds great promise for the room-temperature demonstration of the high-performance Si SETs.
Synthesis and Characterization of Silver-Gold Bimetallic Nanoparticles for Random Lasing
Authors: Ismail Wan Zakiah Wan , Dawes Judith M.
Published: February 2022

We developed rough silver-gold bimetallic nanoparticles for random lasing. Silver nanoparticles were synthesized based on a citrate-reduction method and the gold (III) chloride trihydrate was added to produce bimetallic nanoparticles. Gold atoms were deposited on the surface of the silver (Ag) through galvanic replacement reactions after the solution was stored at room temperature. Sample characterization and a spectrometry experiment were performed where bimetallic nanoparticles with nanogaps and the extinction of the nanoparticles were observed. The aim of this research is to synthesize nanoparticles for random dye laser in a weakly scattering regime. The novel bimetallic nanoparticles were added to Rhodamine 640 solution to produce random lasing. We found that random dye laser with bimetallic nanoparticles produced spectral narrowing and lasing threshold compared to random dye laser with silver nanoparticles. We attribute that to the localized surface plasmon effects which increase local electromagnetic field to provide sufficient optical gain for random lasing. The rough surface of bimetallic nanoparticles also contributes to the properties of random lasing. Thus, we suggest that the rough bimetallic nanoparticles can be used to develop random lasers.
Comparable Studies on Nanoscale Antibacterial Polymer Coatings Based on Different Coating Procedures
Authors: Laube Thorsten , Weisser Jürgen , Sachse Svea , Seemann Thomas , Wyrwa Ralf , Schnabelrauch Matthias
Published: February 2022

The antibacterial activity of different antibiotic and metal-free thin polymer coatings was investigated. The films comprised quaternary ammonium compounds (QAC) based on a vinyl benzyl chloride (VBC) building block. Two monomeric QAC of different alkyl chain lengths were prepared, and then polymerized by two different polymerization processes to apply them onto Ti surfaces. At first, the polymeric layer was generated directly on the surface by atom transfer radical polymerization (ATRP). For comparison purposes, in a classical route a copolymerization of the QAC-containing monomers with a metal adhesion mediating phosphonate (VBPOH) monomers was carried out and the Ti surfaces were coated via drop coating. The different coatings were characterized by X-ray photoelectron spectroscopy (XPS) illustrating a thickness in the nanomolecular range. The cytocompatibility in vitro was confirmed by both live/dead and WST-1 assay. The antimicrobial activity was evaluated by two different assays (CFU and BTG, resp.,), showing for both coating processes similar results to kill bacteria on contact. These antibacterial coatings present a simple method to protect metallic devices against microbial contamination.
Nanomaterial-Based Therapy for Wound Healing
Authors: Kushwaha Anamika , Goswami Lalit , Kim Beom Soo
Published: February 2022

Poor wound healing affects millions of people globally, resulting in increased mortality rates and associated expenses. The three major complications associated with wounds are: (i) the lack of an appropriate environment to enable the cell migration, proliferation, and angiogenesis; (ii) the microbial infection; (iii) unstable and protracted inflammation. Unfortunately, existing therapeutic methods have not solved these primary problems completely, and, thus, they have an inadequate medical accomplishment. Over the years, the integration of the remarkable properties of nanomaterials into wound healing has produced significant results. Nanomaterials can stimulate numerous cellular and molecular processes that aid in the wound microenvironment via antimicrobial, anti-inflammatory, and angiogenic effects, possibly changing the milieu from nonhealing to healing. The present article highlights the mechanism and pathophysiology of wound healing. Further, it discusses the current findings concerning the prospects and challenges of nanomaterial usage in the management of chronic wounds.
Fabrication of Biomimetic 2D Nanostructures through Irradiation of Stainless Steel Surfaces with Double Femtosecond Pulses
Authors: Vlahou Matina , Fraggelakis Fotis , Manganas Phanee , Tsibidis George D. , Ranella Anthi , Stratakis Emmanuel
Published: February 2022

Femtosecond laser induced changes on the topography of stainless steel with double pulses is investigated to reveal the role of parameters such as the fluence, the energy dose and the interpulse delay on the features of the produced patterns. Our results indicate that short pulse separation (Δτ = 5 ps) favors the formation of 2D Low Spatially Frequency Laser Induced Periodic Surface Structures (LSFL) while longer interpulse delays (Δτ = 20 ps) lead to 2D High Spatially Frequency LIPSS (HSFL). The detailed investigation is complemented with an analysis of the produced surface patterns and characterization of their wetting and cell-adhesion properties. A correlation between the surface roughness and the contact angle is presented which confirms that topographies of variable roughness and complexity exhibit different wetting properties. Furthermore, our analysis indicates that patterns with different spatial characteristics demonstrate variable cell adhesion response which suggests that the methodology can be used as a strategy towards the fabrication of tailored surfaces for the development of functional implants.
Effect of L-Ascorbic Acid Solution Concentration on the Thermoelectric Properties of Silver Selenide Flexible Films Prepared by Vacuum-Assisted Filtration
Authors: Zhang Yanjun , Zhao Yaxin , Guo Rui , Zhang Zengxing , Liu Dan , Xue Chenyang
Published: February 2022

Currently, there are several thermoelectric materials, such as Ag2Te, Bi2Te3, and Sb2Te3, that have been investigated for thermoelectric applications. However, the toxicity and rarity of most of these materials make them unsuitable for practical applications. In contrast, silver selenide (Ag2Se) is an abundant and environment-friendly thermoelectric material. This study provides a facile synthetic approach for preparing high-performance, low-cost, and flexible Ag2Se thermoelectric films. Ag2Se nanomaterials were prepared based on the chemical template method, and the reaction solution concentration was varied to systematically investigate the effects of reaction solution concentration on the characterization and thermoelectric properties of Ag2Se nanomaterials. For convenience of testing, the flexible Ag2Se films were prepared on porous nylon membranes using vacuum-assisted filtration. The prepared thermoelectric films were tested using an X-ray diffractometer, scanning electron microscope, Seebeck coefficient tester, and Hall tester. The film prepared from the solution with the lowest concentration (18.0 mM) demonstrated the best thermoelectric performance, with a maximum power factor of 382.18 μW∙m−1∙K−2 at ~400 K. Additionally, a cold-pressing treatment could effectively enhance the electrical conductivity of the film, without damaging the substrate, as the conductivity of the film remained at 90% of the original value after 1500 bending cycles.
Concentrically Encapsulated Dual-Enzyme Capsules for Synergistic Metabolic Disorder Redressing and Cytotoxic Intermediates Scavenging
Authors: Deng Chao , Li Xianghai , Jin Qianru , Yi Deliang
Published: February 2022

Enzyme therapy has important implications for the treatment of metabolic disorders and biological detoxification. It remains challenging to prepare enzymatic nanoreactors with high therapeutic efficiency and low emission of cytotoxic reaction intermediates. Here, we propose a novel strategy for the preparation of enzymes-loaded polypeptide microcapsules (EPM) with concentrically encapsulated enzymes to achieve higher cascade reaction rates and minimal emission of cytotoxic intermediates. Mesoporous silica spheres (MSS) are used as a highly porous matrix to efficiently load a therapeutic enzyme (glucose oxidase, GOx), and a layer-by-layer (LbL) assembly strategy is employed to assemble the scavenging enzyme (catalase) and polyelectrolyte multilayers on the MSS surface. After removal of the MSS, a concentrically encapsulated EPM is obtained with the therapeutic enzyme encapsulated inside the capsule, and the scavenging enzyme immobilized in the polypeptide multilayer shell. Performance of the concentrically encapsulated GOx-catalase capsules is investigated for synergistic glucose metabolism disturbance correction and cytotoxic intermediate H2O2 clearance. The results show that the EPM can simultaneously achieve 99% H2O2 clearance and doubled glucose consumption rate. This strategy can be extended to the preparation of other dual- or multi-enzyme therapeutic nanoreactors, showing great promise in the treatment of metabolic disorders.
Implementation of Ambipolar Polysilicon Thin-Film Transistors with Nickel Silicide Schottky Junctions by Low-Thermal-Budget Microwave Annealing
Authors: Min Jin-Gi , Lee Dong-Hee , Kim Yeong-Ung , Cho Won-Ju
Published: February 2022

In this study, the efficient fabrication of nickel silicide (NiSix) Schottky barrier thin-film transistors (SB-TFTs) via microwave annealing (MWA) technology is proposed, and complementary metal-oxide-semiconductor (CMOS) inverters are implemented in a simplified process using ambipolar transistor properties. To validate the efficacy of the NiSix formation process by MWA, NiSix is also prepared via the conventional rapid thermal annealing (RTA) process. The Rs of the MWA NiSix decreases with increasing microwave power, and becomes saturated at 600 W, thus showing lower resistance than the 500 °C RTA NiSix. Further, SB-diodes formed on n-type and p-type bulk silicon are found to have optimal rectification characteristics at 600 W microwave power, and exhibit superior characteristics to the RTA SB-diodes. Evaluation of the electrical properties of NiSix SB-TFTs on excimer-laser-annealed (ELA) poly-Si substrates indicates that the MWA NiSix junction exhibits better ambipolar operation and transistor performance, along with improved stability. Furthermore, CMOS inverters, constructed using the ambipolar SB-TFTs, exhibit better voltage transfer characteristics, voltage gains, and dynamic inverting behavior by incorporating the MWA NiSix source-and-drain (S/D) junctions. Therefore, MWA is an effective process for silicide formation, and ambipolar SB-TFTs using MWA NiSix junctions provide a promising future for CMOS technology.
On the Near-Pole Hole Insertion Layer and the Far-Pole Hole Insertion Layer for Multi-Quantum-Well Deep Ultraviolet Light-Emitting Diodes
Authors: Fang Guanting , Zhang Min , Xiong Dayuan
Published: February 2022

A novel Multi-Quantum-Well Deep Ultra Violet Light Emitting Diode (DUV-LED) device with a near-pole hole insertion layer and far-pole hole insertion layer was proposed and carefully studied. It was found that remarkable enhancements both in the light output power (LOP) and the internal quantum efficiency (IQE) could be realized by using the far-electrode hole insertion layer and near-electrode hole insertion layer compared to the conventional DUV-LED device. Inserting the near-polar hole insertion layer can increase the electric field in the hole injection layer, which will promote the ionization of the acceptor, increase the hole concentration, and enhance the light-emitting performance of the device. In addition, inserting the far-pole hole insertion layer can suppress electron leakage and promote the hole injection. At the same time, the updated electron barrier height of P-AlGaN/GaN will indirectly weaken the electrostatic field in the hole injection layer, which remains inconducive to the ionization of the acceptor, implying that the electrostatic field between the P-AGaN/GaN layer can optimize the efficiency droop of the device.