bluuebunny/crossref_metadata_2025 huggingface dataset:
Effects of Resin Chemistries on the Selective Removal of Industrially Relevant Metal Ions Using Wafer-Enhanced Electrodeionization
Authors: Ulusoy Erol Humeyra B. , Hestekin Christa N. , Hestekin Jamie A.
Published: January 2021

Wafer-enhanced electrodeionization (WE-EDI) is an electrically driven separations technology that occurs under the influence of an applied electric field and heavily depends on ion exchange resin chemistry. Unlike filtration processes, WE-EDI can be used to selectively remove ions even from high concentration systems. Because every excess ion transported increases the operating costs, the selective separation offered by WE-EDI can provide a more energy-efficient and cost-effective process, especially for highly concentrated salt solutions. This work reports the performance comparison of four commonly used cation exchange resins (Amberlite IR120 Na+, Amberlite IRP 69, Dowex MAC 3 H+, and Amberlite CG 50) and their influence on the current efficiency and selectivity for the removal of cations from a highly concentrated salt stream. The current efficiencies were high for all the resin types studied. Results also revealed that weak cation exchange resins favor the transport of the monovalent ion (Na+) while strong cation exchange resins either had no strong preference or preferred to transport the divalent ions (Ca2+ and Mg2+). Moreover, the strong cation exchange resins in powder form generally performed better in wafers than those in the bead form for the selective removal of divalent ions (selectivity > 1). To further understand the impact of particle size, resins in the bead form were ground into a powder. After grinding the strong cation resins displayed similar behavior (more consistent current efficiency and preference for transporting divalent ions) to the strong cation resins in powder form. This indicates the importance of resin size in the performance of wafers.
Effect of Processing Parameters on Interphase Precipitation and Mechanical Properties in Novel CrVNb Microalloyed Steel
Authors: Kostryzhev Andrii , Killmore Chris , Pereloma Elena
Published: January 2021

Novel steel microalloyed with 0.73 (Cr + V + Nb) has been subjected to thermomechanical processing (TMP) with varying parameters to simultaneously maximise the steel strength and ductility. Optical and electron microscopy studies coupled with uniaxial tensile testing were carried out to analyse the processing-microstructure-properties relationship. For the suggested steel composition, the simultaneously highest yield stress (960 MPa), ultimate tensile strength (1100 MPa), and elongation to failure (25%) were achieved following simulated coiling at 650 °C and holding for 30 min. The variation in the finish rolling temperature affects the ferrite grain size and the ratio of precipitates formed in austenite and ferrite. If a significant amount of solute is consumed for precipitation in austenite and during subsequent growth of strain-induced precipitates, then a lower fraction of interphase and random precipitates forms in ferrite resulting in a lower strength. Extended time at a simulated coiling temperature resulted in the growth of interphase precipitates and precipitation of random ones in ferrite. Fine tuning of TMP parameters is required to maximise the contribution to strength arising from different microstructural features.
Design Optimization of Selective Lithium Leaching of Cathodic Active Materials from Spent Lithium-Ion Batteries Based on the Taguchi Method
Authors: Jung Yeon Jae , Yoo Bong Young , Park Sung Cheol , Son Seong Ho
Published: January 2021

The use of lithium-ion batteries (LIBs) has increased in recent years. Thus, efficient recycling is important. In this study, the Taguchi method was used to find the optimal selective lithium leaching parameters for spent LIB recycling. Orthogonal array, signal-to-noise ratio, and analysis of variance were employed to investigate the optimization of selective lithium leaching. The experimental parameters were heat treatment and leaching conditions. The lithium leaching ratio was analyzed by inductively coupled plasma (ICP). The reaction temperature was analyzed by thermogravimetry differential scanning calorimetry (TG-DSC) using lithium cobalt oxide (LCO) and carbon powder, and X-ray diffraction (XRD) was performed after heat treatment at different temperatures. From the XRD analysis, a Li2CO3 peak was observed at 700 °C. After heat treatment at 850 °C, a peak of Li2O was confirmed as Li2CO3 decomposed into Li2O and CO2 over 723 °C. The Li2O reacts with Co3O4 at a high temperature to form LCO. The phase of lithium in the LIB changes according to the conditional heat treatment, affecting the lithium leaching rates. As heat treatment conditions, N2 atmosphere combined with 700 °C heat treatment is suitable, and the solid–liquid ratio is important as a leaching factor for selective lithium leaching.
Role of Nickel Content in One-Way and Two-Way Shape Recovery in Binary Ti-Ni Alloys
Authors: Ryklina Elena P. , Polyakova Kristina A. , Prokoshkin Sergey D.
Published: January 2021

The shape recovery characteristics of titanium nickelide with an Ni content of 50.0 at % and 50.7 at % were studied in a wide range of structures obtained as a result of cold drawing with an accumulated true strain of e = 0.52 and subsequent annealing in the 250 to 700 °C temperature range. Shape memory effect (SME) inducing was carried out by bending using a non-isothermal loading mode, which made it possible to reveal implementing elastic strain in the equiatomic alloy up to 12% and thereby increase the total shape recovery by a factor of 1.5. The obtained results prove that the Ni content strongly affects the value and specific features of changes of the shape recovery characteristics with loading strain as well as grain/subgrain size. In equiatomic alloy, the total recovery strain manifests its maximum of 13.5–15% and the recovery strain of 9% at a loading strain range of 12 to 14%. In Ni-rich alloy, the total recovery strain manifests its maximum of 20% and the recovery strain of 14% at a loading strain range of 15 to 21%. The maximum two-way SME value correlates with the residual strain in both alloys and reaches its maximum of 3.0% in a material with a recrystallized structure. Varying the loading strain value under bending in the 11 to 21% range allows regulation of the temperature of shape recovery in Ni-rich alloy in the 45 to 80 °C range.
Effect of Aging Process on the Strain Rate Sensitivity in V-Containing TWIP Steel
Authors: Sun Shaoheng , Xue Zhiyong
Published: January 2021

The dynamic tensile behavior of the twinning-induced plasticity (TWIP) steel with the vanadium carbide is investigated at different strain rates of 10−4, 10−3, 10−2 and 0.05 s−1. Microstructure characterization, carried out using back scatter electron diffraction (EBSD) and transmission electron microscopy (TEM), shows a homogeneous face center cubic structured matrix with uniformly dispersed vanadium carbide. The vanadium carbide is controlled by the aging temperature and time. The best comprehensive mechanical properties are achieved when the tested steel is aged at 550 °C for 5 h. With the increase of strain rate, the tensile strength and work hardening rate decrease, and the tested material shows negative strain rate sensitivity. This would be due to an increase in stacking fault energy caused by temperature rise by adiabatic heating, which must suppress the formation of twinning. On the other hand, the strain rate sensitivity is affected by dynamic strain aging (DSA). With the increase of strain rate, the DSA weakens, which causes negative strain rate sensitivity. The tensile strength and strain rate sensitivity value both increase first and then decrease with the increase of vanadium carbide size. This is because the tensile strength is mainly affected by the vanadium carbide. In addition to the vanadium carbide, the strain rate sensitivity is also affected by the amount of solute atom (V and C) during the dynamic strain aging process.
Microstructure and Mechanical Properties of Dissimilar Friction Stir Welded AA2024-T4/AA7075-T6 T-Butt Joints
Authors: Ahmed Mohamed M.Z. , El-Sayed Seleman Mohamed M. , Zidan Zeinab A. , Ramadan Rashad M. , Ataya Sabbah , Alsaleh Naser A.
Published: January 2021

Aircraft skin and stringer elements are typically fabricated from 2xxx and 7xxx series high strength aluminum alloys. A single friction stir welding (FSW) pass using a specially designed tool with shoulder/pin diameter ratio (D/d) of 3.20 is used to produce dissimilar T-butt welds between AA2024-T4 and AA7075-T6 aluminum alloys at a constant travel speed of 50 mm/min and different rotational speeds of 400, 600 and 800 rpm. The AA2024-T4 is the skin and the AA7075-T6 is the stringer. Sound joints are produced without macro defects in both the weld top surfaces and the joint corners at all rotational speeds used (400, 600, and 800 rpm). The hardness value of the nugget zone increases by increasing the rotational speed from 150 ± 4 Hv at 400 rpm to 167 ± 3 Hv at 600 rpm, while decreases to reach the as-received AA2024-T4 hardness value (132 ± 3 Hv) at 800 rpm. Joint efficiency along the skin exhibits higher values than that along the stringer. Four morphologies of precipitates were detected in the stir zone (SZ); irregular, almost-spherical, spherical and rod-like. Investigations by electron back scattered diffraction (EBSD) technique showed significant grain refinement in the sir zone of the T-welds compared with the as-received aluminum alloys at 600 rpm due to dynamic recrystallization. The grain size reduction percentages reach 85 and 90 % for AA2024 and AA7075 regions in the mixed zone, respectively. Fracture surfaces along the skin and stringer of T-welds indicate that the joints failed through mixed modes of fracture.
Local-Induction-Heating Bending Process of B1500HS Thin-Walled Rectangular Steel Tubes: A Simulation and Experimental Investigation
Authors: Cai Tingjun , Lei Chengxi , Yang Wenyu , Fu Hongya , Xing Zhongwen
Published: January 2021

To lighten and stiffen the structural components used in automobile bodies, the variable curvature local-induction-heating bending forming (VC-LIHBF) technology was developed. However, few studies have been conducted on the optimization of the structural and geometric parameters of the inductor and the parameters of the LIHBF process. This paper focuses on the improvement of the cross-sectional distortion and the forming limit of the thin-walled rectangular steel tubes (TWRSTs) without the mandrel support. In this work, a coupled thermo-mechanical finite element analysis (FEA) method is developed to investigate the structural and geometric parameters of the inductor and the deformation behavior during VC-LIHBF. The temperature distribution is calculated by the electromagnetic and heat transfer analysis, and the stress distribution is obtained by the deformation analysis. Experiments were carried out to validate the reliability of the proposed finite element model (FEM). The results indicate that the forming quality of the TWRST is significantly affected by the structural and geometric parameters of the inductor, the feed rate of the tube, the push speed of the bending roller and the distance between the inductor and the bending roller. The appropriate inductor and process parameters for a B1500HS TWRST were determined. The findings of this study may provide important guidance for practical manufacturing via the LIHBF process.
HPLC-HRMS Global Metabolomics Approach for the Diagnosis of “Olive Quick Decline Syndrome” Markers in Olive Trees Leaves
Authors: Asteggiano Alberto , Franceschi Pietro , Zorzi Michael , Aigotti Riccardo , Dal Bello Federica , Baldassarre Francesca , Lops Francesco , Carlucci Antonia , Medana Claudio , Ciccarella Giuseppe
Published: January 2021

Olive quick decline syndrome (OQDS) is a multifactorial disease affecting olive plants. The onset of this economically devastating disease has been associated with a Gram-negative plant pathogen called Xylella fastidiosa (Xf). Liquid chromatography separation coupled to high-resolution mass spectrometry detection is one the most widely applied technologies in metabolomics, as it provides a blend of rapid, sensitive, and selective qualitative and quantitative analyses with the ability to identify metabolites. The purpose of this work is the development of a global metabolomics mass spectrometry assay able to identify OQDS molecular markers that could discriminate between healthy (HP) and infected (OP) olive tree leaves. Results obtained via multivariate analysis through an HPLC-ESI HRMS platform (LTQ-Orbitrap from Thermo Scientific) show a clear separation between HP and OP samples. Among the differentially expressed metabolites, 18 different organic compounds highly expressed in the OP group were annotated; results obtained by this metabolomic approach could be used as a fast and reliable method for the biochemical characterization of OQDS and to develop targeted MS approaches for OQDS detection by foliage analysis.
Comprehensive Meta-Analysis of COVID-19 Global Metabolomics Datasets
Authors: Pang Zhiqiang , Zhou Guangyan , Chong Jasmine , Xia Jianguo
Published: January 2021

The novel coronavirus SARS-CoV-2 has spread across the world since 2019, causing a global pandemic. The pathogenesis of the viral infection and the associated clinical presentations depend primarily on host factors such as age and immunity, rather than the viral load or its genetic variations. A growing number of omics studies have been conducted to characterize the host immune and metabolic responses underlying the disease progression. Meta-analyses of these datasets have great potential to identify robust molecular signatures to inform clinical care and to facilitate therapeutics development. In this study, we performed a comprehensive meta-analysis of publicly available global metabolomics datasets obtained from three countries (United States, China and Brazil). To overcome high heterogeneity inherent in these datasets, we have (a) implemented a computational pipeline to perform consistent raw spectra processing; (b) conducted meta-analyses at pathway levels instead of individual feature levels; and (c) performed visual data mining on consistent patterns of change between disease severities for individual studies. Our analyses have yielded several key metabolic signatures characterizing disease progression and clinical outcomes. Their biological interpretations were discussed within the context of the current literature. To the best of our knowledge, this is the first comprehensive meta-analysis of global metabolomics datasets of COVID-19.
Tissue-Specific 1H-NMR Metabolomic Profiling in Mice with Adenine-Induced Chronic Kidney Disease
Authors: Khattri Ram B. , Thome Trace , Ryan Terence E.
Published: January 2021

Chronic kidney disease (CKD) results in the impaired filtration of metabolites, which may be toxic or harmful to organs/tissues. The objective of this study was to perform unbiased 1H nuclear magnetic resonance (NMR)-based metabolomics profiling of tissues from mice with CKD. Five-month-old male C57BL6J mice were placed on either a casein control diet or adenine-supplemented diet to induce CKD for 24 weeks. CKD was confirmed by significant increases in blood urea nitrogen (24.1 ± 7.7 vs. 105.3 ± 18.3 mg/dL, p < 0.0001) in adenine-fed mice. Following this chronic adenine diet, the kidney, heart, liver, and quadriceps muscles were rapidly dissected; snap-frozen in liquid nitrogen; and the metabolites were extracted. Metabolomic profiling coupled with multivariate analyses confirm clear separation in both aqueous and organic phases between control and CKD mice. Severe energetic stress and apparent impaired mitochondrial metabolism were observed in CKD kidneys evidenced by the depletion of ATP and NAD+, along with significant alterations in tricarboxylic acid (TCA) cycle intermediates. Altered amino acid metabolism was observed in all tissues, although significant differences in specific amino acids varied across tissue types. Taken together, this study provides a metabolomics fingerprint of multiple tissues from mice with and without severe CKD induced by chronic adenine feeding.
Analytical Methods for Quantification and Identification of Intact Glucosinolates in Arabidopsis Roots Using LC-QqQ(LIT)-MS/MS
Authors: Hooshmand Kourosh , Fomsgaard Inge S.
Published: January 2021

Glucosinolates are biologically active secondary metabolites in Brassicaceae plants that play a critical role in positive and negative interactions between plants and root-associated microbial communities. The aim of this study was to develop a reversed-phase liquid chromatography method to quantify and identify intact glucosinolates in the root of Arabidopsis thaliana (Arabidopsis) grown in non-sterile natural soil by using liquid chromatography-hybrid triple quadruple-linear ion trap (LC-QqQ(LIT)) mass spectrometry. The Synergi Fusion C18-based column was found to be effective for sufficient retention and separation of nine intact glucosinolates without the need for time-consuming desulfation or ion-pairing steps. Method validation results showed satisfactory inter-day and intra-day precision for all glucosinolates except for 4-hydroxyglucobrassicin. Good inter-day and intra-day accuracy and recovery results were observed for glucoiberin, gluconapin, glucobrassicin, 4-methoxyglucobrassicin and neoglucobrassicin. However, for 4-hydroxyglucobrassicin, glucoraphanin and glucoerucin corrections to quantification results might be necessary since the recovery and accuracy results were not optimal. Matrix effects were shown to have a negligible effect on the ionization of all target analytes. The established liquid chromatography–tandem mass spectrometry (LC-MS/MS) method was applied to quantify target intact glucosinolates in Arabidopsis root crude extract of four different wild-type accessions where differences in terms of concentration and composition of intact glucosinolates were observed. Employment of sensitive and selective precursor ion survey scan of m/z 97 in combination with the information-dependent acquisition (IDA) of the enhanced product ion (EPI) dependent scan (Prec97-IDA-EPI) using LC-QqQ(LIT) provided high confidence in structural characterization of diverse intact glucosinolate profiles in complex Arabidopsis root crude extract.
Next-Generation Wearable Biosensors Developed with Flexible Bio-Chips
Authors: Nam Dahyun , Cha Jae Min , Park Kiwon
Published: January 2021

The development of biosensors that measure various biosignals from our body is an indispensable research field for health monitoring. In recent years, as the demand to monitor the health conditions of individuals in real time have increased, wearable-type biosensors have received more attention as an alternative to laboratory equipment. These biosensors have been embedded into smart watches, clothes, and accessories to collect various biosignals in real time. Although wearable biosensors attached to the human body can conveniently collect biosignals, there are reliability issues due to noise generated in data collection. In order for wearable biosensors to be more widely used, the reliability of collected data should be improved. Research on flexible bio-chips in the field of material science and engineering might help develop new types of biosensors that resolve the issues of conventional wearable biosensors. Flexible bio-chips with higher precision can be used to collect various human data in academic research and in our daily lives. In this review, we present various types of conventional biosensors that have been used and discuss associated issues such as noise and inaccuracy. We then introduce recent studies on flexible bio-chips as a solution to these issues.
Application of Natural Neutrophil Products for Stimulation of Monocyte-Derived Macrophages Obtained before and after Osteochondral or Bone Injury
Authors: Zdziennicka Joanna , Szponder Tomasz , Wessely-Szponder Joanna
Published: January 2021

We evaluated the use of some neutrophil products, namely; autologous rabbit antimicrobial neutrophil extract (rANE), heterologous porcine antimicrobial neutrophil extract (pANE), neutrophil degranulation products (DGP) and neutrophil microvesicles (MVs) for stimulation of monocyte-derived macrophages (MDMs) to improve healing. Two animal models were evaluated; the rabbit model for autologous osteochondral transplantation (OT) with application of rabbit ANE, DGP or MVs for MDMs stimulation, and the ovine model of the insertion of a Ti implant with the use of porcine ANE, and ovine DGP or MVs for MDMs stimulation. Macrophage activity was assessed on the basis of free radical generation and arginase activity. We estimated that DGP acted in a pro-inflammatory way both on rabbit and ovine MDMs. On the other hand, MVs acted as anti-inflammatory stimulator on MDMs in both experiments. The response to ANE depended on origin of extract (autologous or heterologous). Macrophages from rabbits before and after OT stimulated with autologous extract generated lower amount of NO and superoxide, especially after transplantation. In the ovine model of Ti implant insertion, heterologous ANE evoked increased macrophage pro-inflammatory activity. Our study revealed that these neutrophil products could regulate activity of macrophages, polarizing them into pro-or anti-inflammatory phenotypes that could enhance bone and osteochondral tissue healing.
Intracellular Presence of Helicobacter pylori and Its Virulence-Associated Genotypes within the Vaginal Yeast of Term Pregnant Women
Authors: Sánchez-Alonzo Kimberly , Matamala-Valdés Lillian , Parra-Sepúlveda Cristian , Bernasconi Humberto , Campos Víctor L. , Smith Carlos T. , Sáez Katia , García-Cancino Apolinaria
Published: January 2021

Background: Helicobacter pylori transmission routes are not entirely elucidated. Since yeasts are postulated to transmit this pathogen, this study aimed to detect and genotype intracellular H. pylori harbored within vaginal yeast cells. Methods: A questionnaire was used to determine risk factors of H. pylori infection. Samples were seeded on Sabouraud Dextrose Agar and horse blood-supplemented Columbia agar. Isolated yeasts were identified using and observed by optical microscopy searching for intra-yeast H. pylori. Total yeast DNA, from one random sample, was extracted to search for H. pylori virulence genes by PCR and bacterial identification by sequencing. Results: 43% of samples contained yeasts, mainly Candida albicans (91%). Microscopy detected bacteria such as bodies and anti-H. pylori antibodies binding particles in 50% of the isolated yeasts. Total DNA extracted showed that 50% of the isolated yeasts were positive for H. pylori 16S rDNA and the sequence showed 99.8% similarity with H. pylori. In total, 32% of H. pylori DNA positive samples were cagA+ vacAs1a vacAm1 dupA−. No relationship was observed between possible H. pylori infection risk factors and vaginal yeasts harboring this bacterium. Conclusion: H. pylori having virulent genotypes were detected within vaginal yeasts constituting a risk for vertical transmission of this pathogen.
Atlantic Forest Malaria: A Review of More than 20 Years of Epidemiological Investigation
Authors: Buery Julyana Cerqueira , de Alencar Filomena Euridice Carvalho de , Duarte Ana Maria Ribeiro de Castro , Loss Ana Carolina , Vicente Creuza Rachel , Ferreira Lucas Mendes , Fux Blima , Medeiros Márcia Melo , Cravo Pedro , Arez Ana Paula , Cerutti Junior Crispim
Published: January 2021

In the south and southeast regions of Brazil, cases of malaria occur outside the endemic Amazon region near the Atlantic Forest in some coastal states, where Plasmodium vivax is the recognized parasite. Characteristics of cases and vectors, especially Anopheles (Kerteszia) cruzii, raise the hypothesis of a zoonosis with simians as reservoirs. The present review aims to report on investigations of the disease over a 23-year period. Two main sources have provided epidemiological data: the behavior of Anopheles vectors and the genetic and immunological aspects of Plasmodium spp. obtained from humans, Alouatta simians, and Anopheles spp. mosquitoes. Anopheles (K.) cruzii is the most captured species in the forest canopy and is the recognized vector. The similarity between P. vivax and Plasmodium simium and that between Plasmodium malariae and Plasmodium brasilianum shared between simian and human hosts and the involvement of the same vector in the transmission to both hosts suggest interspecies transfer of the parasites. Finally, recent evidence points to the presence of Plasmodium falciparum in a silent cycle, detected only by molecular methods in asymptomatic individuals and An. (K.) cruzii. In the context of malaria elimination, it is paramount to assemble data about transmission in such non-endemic low-incidence areas.
Conservation and Loss of a Putative Iron Utilization Gene Cluster among Genotypes of Aspergillus flavus
Authors: Adhikari Bishwo N. , Callicott Kenneth A. , Cotty Peter J.
Published: January 2021

Iron is an essential component for growth and development. Despite relative abundance in the environment, bioavailability of iron is limited due to oxidation by atmospheric oxygen into insoluble ferric iron. Filamentous fungi have developed diverse pathways to uptake and use iron. In the current study, a putative iron utilization gene cluster (IUC) in Aspergillus flavus was identified and characterized. Gene analyses indicate A. flavus may use reductive as well as siderophore-mediated iron uptake and utilization pathways. The ferroxidation and iron permeation process, in which iron transport depends on the coupling of these two activities, mediates the reductive pathway. The IUC identified in this work includes six genes and is located in a highly polymorphic region of the genome. Diversity among A. flavus genotypes is manifested in the structure of the IUC, which ranged from complete deletion to a region disabled by multiple indels. Molecular profiling of A. flavus populations suggests lineage-specific loss of IUC. The observed variation among A. flavus genotypes in iron utilization and the lineage-specific loss of the iron utilization genes in several A. flavus clonal lineages provide insight on evolution of iron acquisition and utilization within Aspergillus section Flavi. The potential divergence in capacity to acquire iron should be taken into account when selecting A. flavus active ingredients for biocontrol in niches where climate change may alter iron availability.
Identifying the Biogeographic Patterns of Rare and Abundant Bacterial Communities Using Different Primer Sets on the Loess Plateau
Authors: Zeng Quanchao , An Shaoshan
Published: January 2021

High-throughput sequencing is commonly used to study soil microbial communities. However, different primers targeting different 16S rRNA hypervariable regions often generate different microbial communities and result in different values of diversity and community structure. This study determined the consequences of using two bacterial primers (338f/806r, targeting the V3–V4 region, and 520f/802r, targeting the V4 region) to assess bacterial communities in the soils of different land uses along a latitudinal gradient. The results showed that the variations in the soil bacterial diversity in different land uses were more evident based on the former pair. The statistical results showed that land use had no significant impact on soil bacterial diversity when primer pair 520f/802r was used. In contrast, when primer pair 338f/806r was used, the cropland and orchard soils had significantly higher operational taxonomic units (OTUs) and Shannon diversity index values than those of the shrubland and grassland soils. Similarly, the soil bacterial diversity generated by primer pair 338f/806r was significantly impacted by mean annual precipitation, soil total phosphorus (TP), soil total nitrogen (TN), and soil available phosphorus (AVP), while the soil bacterial diversity generated by primer pair 520f/802r showed no significant correlations with most of these environmental factors. Multiple regression models indicated that soil pH and soil organic carbon (SOC) shaped the soil bacterial community structure on the Loess Plateau regardless of what primer pair was used. Climatic conditions mainly affected the diversity of rare bacteria. Abundant bacteria are more sensitive than rare bacteria to environmental changes. Very little of the variation in the rare bacterial community was explained by environmental factors or geographic distance, suggesting that the communities of rare bacteria are unpredictable. The distributions of the abundant taxa were mainly determined by variations in environmental factors.
Anti-Infective Antibody-Derived Peptides Active against Endogenous and Exogenous Fungi
Authors: Ciociola Tecla , Giovati Laura , Conti Stefania , Magliani Walter
Published: January 2021

Mycoses still represent relevant opportunistic infections worldwide, although overshadowed in recent years by other severe and more widespread infections. Moreover, deep-seated mycoses are often accompanied by unacceptably high mortality rates. Etiologic agents include endogenous components of the mycobiota, Candida and Malassezia species above all, and exogenous species, both yeasts and filamentous fungi. Old and new fungal pathogens are increasingly characterized by resistance to the existing antifungal agents, making imperative the search for effective and safe new therapeutics. Among the candidate molecules proposed in recent decades, synthetic peptides derived from the complementarity determining and constant regions of diverse antibodies (Abs), as well as the translated products of Ab-encoding genes, have proved of considerable interest. Their anti-infective activities, regardless of the specificity and isotype of the originating Ab, will be briefly presented and discussed in the light of their different mechanisms of action. Intriguing suggestions on the possible function of Abs after their half-life will be presented, following the recent detection, in human serum, of an antimicrobial Ab-derived peptide. Overall, Abs could represent a source of biologically active, highly flexible peptides, devoid of detectable toxicity, which can be easily synthesized and manipulated to be used, alone or in association with already available drugs, for new anti-infective strategies.
Biomonitoring of the Urban Environment of Kielce and Olsztyn (Poland) Based on Studies of Total and Bioavailable Lead Content in Soils and Common Dandelion (Taraxacum officinale agg.)
Authors: Zajęcka Ewelina , Świercz Anna
Published: January 2021

Kielce and Olsztyn are two different urban ecosystems. They differ from each other in terms of geological and climatic conditions, as well as spatial development and industrial past. The aim of this article is to assess and compare the degree of lead contamination of the natural environment in both cities based on the conducted tests of soils, as well as a common dandelion’s roots and leaves. For this study’s purpose, 60 samples of soils and common dandelion’s roots and leaves were collected in each city, according to four land-use types, namely industrial areas, urban green areas, urban allotment gardens, and urban forests. Basic physico-chemical properties and concentrations of lead, i.e., total content and bioavailable content were determined in the soils, using speciation analysis. Lead concentrations in the roots and leaves of common dandelion were, in turn, determined using the ICP-OES method. By using kriging models, spots with excessive lead concentrations differing from the geochemical background were identified in each city. The number of spots was comparable for both cities; however, the values for this metal differed significantly. No relationship has been found between land-use types and concentrations of lead in soils and common dandelions. The results of the study, as well as statistical and spatial analyses show that this species may be recommended as an indicator for biomonitoring of urban environments.
Preferential Elimination of Ba2+ through Irreversible Biogenic Manganese Oxide Sequestration
Authors: Tani Yukinori , Kakinuma Satomi , Chang Jianing , Tanaka Kazuya , Miyata Naoyuki
Published: January 2021

Biogenic manganese oxides (BMOs) formed in a culture of the Mn(II)-oxidizing fungus Acremonium strictum strain KR21-2 are known to retain enzymatic Mn(II) oxidation activity. Consequently, these are increasingly attracting attention as a substrate for eliminating toxic elements from contaminated wastewaters. In this study, we examined the Ba2+ sequestration potential of enzymatically active BMOs with and without exogenous Mn2+. The BMOs readily oxidized exogenous Mn2+ to produce another BMO phase, and subsequently sequestered Ba2+ at a pH of 7.0, with irreversible Ba2+ sequestration as the dominant pathway. Extended X-ray absorption fine structure spectroscopy and X-ray diffraction analyses demonstrated alteration from turbostratic to tightly stacked birnessite through possible Ba2+ incorporation into the interlayer. The irreversible sequestration of Sr2+, Ca2+, and Mg2+ was insignificant, and the turbostratic birnessite structure was preserved. Results from competitive sequestration experiments revealed that the BMOs favored Ba2+ over Sr2+, Ca2+, and Mg2+. These results explain the preferential accumulation of Ba2+ in natural Mn oxide phases produced by microbes under circumneutral environmental conditions. These findings highlight the potential for applying enzymatically active BMOs for eliminating Ba2+ from contaminated wastewaters.
Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study
Authors: Corbin Gwenaëlle , Vulliet Emmanuelle , Lanson Bruno , Rimola Albert , Mignon Pierre
Published: January 2021

The adsorption of two pharmaceuticals, carbamazepine and paracetamol, onto the expandable clay mineral saponite has been studied through the combination of kinetic experiments, X-ray diffraction, and theoretical modeling. Kinetic experiments indicate low adsorption for carbamazepine and paracetamol on expandable smectite clay. Accordingly, X-ray diffraction experiments show that neither compound enters smectite interlayer space. Molecular dynamics simulations were carried out to understand the interactions between the two pharmaceuticals and the saponite basal surface in the presence of Na+ cations. Calculations reveal that paracetamol almost does not coordinate solution cations, whereas a rather low coordination to cation is observed for carbamazepine. As a result, the adsorption onto the clay surface results mainly from van der Waals interactions for both pharmaceuticals. Carbamazepine does adsorb the surface via two configurations, one involving cation coordination, which corresponds to a rather stable adsorption compared to paracetamol. This is confirmed by structural analyses completed with desorption free energy profile.
Removal of Pb from Water: The Effectiveness of Gypsum and Calcite Mixtures
Authors: Roza Llera Ana , Jimenez Amalia , Fernández-Díaz Lurdes
Published: January 2021

Anthropogenic lead pollution is an environmental problem that threatens the quality of soils and waters and endangers living organisms in numerous surface and subsurface habitats. Lead coprecipitation on mineral surfaces through dissolution-recrystallization processes has long-term effects on lead bioavailability. Gypsum and calcite are among the most abundant and reactive rock forming minerals present in numerous geological settings. In this work, we studied the interaction of slightly acidic (pHi = 5.5) Pb-bearing aqueous solutions ([Pb]i = 1 and 10 mM) with crystals of gypsum and/or calcite under atmospheric conditions. This interaction resulted in a reduction of the concentration of lead in the liquid phase due to the precipitation of newly formed Pb-bearing solid phases. The extent of this Pb removal mainly depended on the nature of the primary mineral phase involved in the interaction. Thus, when gypsum was the only solid phase initially present in the system, the Pb-bearing liquid-gypsum interaction resulted in Pb removals in the 98–99.8% range, regardless of [Pb]i. In contrast, when the interaction took place with calcite, Pb removal strongly depended on [Pb]i. It reached 99% when [Pb]i = 1 mM, while it was much more modest (~13%) when [Pb]i = 10 mM. Interestingly, Pb-removal was maximized for both [Pb]i (99.9% for solutions with [Pb]i = 10 mM and 99.7% for solutions with [Pb]i = 1 mM) when Pb-polluted solutions simultaneously interacted with gypsum and calcite crystals. Despite the large Pb removals found in most of the cases studied, the final Pb concentration ([Pb]f) in the liquid phase was always well above the maximum permitted in drinking water (0.01 ppm), with the minimum ([Pb]f = 0.7 ppm) being obtained for solutions with [Pb]i = 1 mM after their interaction with mixtures of gypsum and calcite crystals. This result suggests that integrating the use of mixtures of gypsum-calcite crystals might help to develop more efficient strategies for in-situ decontaminating Pb-polluted waters through mineral coprecipitation processes.
Aggregation-Induced Generation of Reactive Oxygen Species: Mechanism and Photosensitizer Construction
Authors: Ni Juechen , Wang Yijia , Zhang Haoke , Sun Jing Zhi , Tang Ben Zhong
Published: January 2021

Luminogens with aggregation-induced emission (AIEgens) have been widely applied in the field of photodynamic therapy. Among them, aggregation-induced emission photosensitizers (AIE–PSs) are demonstrated with high capability in fluorescence and photoacoustic bimodal imaging, as well as in fluorescence imaging-guided photodynamic therapy. They not only improve diagnosis accuracy but also provide an efficient theranostic platform to accelerate preclinical translation as well. In this short review, we divide AIE–PSs into three categories. Through the analysis of such classification and construction methods, it will be helpful for scientists to further develop various types of AIE–PSs with superior performance.
Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory
Authors: Sugita Masatake , Onishi Itaru , Irisa Masayuki , Yoshida Norio , Hirata Fumio
Published: January 2021

There are two molecular processes that are essential for living bodies to maintain their life: the molecular recognition, and the self-organization or self-assembly. Binding of a substrate by an enzyme is an example of the molecular recognition, while the protein folding is a good example of the self-organization process. The two processes are further governed by the other two physicochemical processes: solvation and the structural fluctuation. In the present article, the studies concerning the two molecular processes carried out by Hirata and his coworkers, based on the statistical mechanics of molecular liquids or the RISM/3D-RISM theory, are reviewed.
Validation of an HPLC–MS/MS Method for the Determination of Plasma Ticagrelor and Its Active Metabolite Useful for Research and Clinical Practice
Authors: Lagoutte-Renosi Jennifer , Royer Bernard , Rabani Vahideh , Davani Siamak
Published: January 2021

Ticagrelor is an antiplatelet agent which is extensively metabolized in an active metabolite: AR-C124910XX. Ticagrelor antagonizes P2Y12 receptors, but recently, this effect on the central nervous system has been linked to the development of dyspnea. Ticagrelor-related dyspnea has been linked to persistently high plasma concentrations of ticagrelor. Therefore, there is a need to develop a simple, rapid, and sensitive method for simultaneous determination of ticagrelor and its active metabolite in human plasma to further investigate the link between concentrations of ticagrelor, its active metabolite, and side effects in routine practice. We present here a new method of quantifying both molecules, suitable for routine practice, validated according to the latest Food and Drug Administration (FDA) guidelines, with a good accuracy and precision (<15% respectively), except for the lower limit of quantification (<20%). We further describe its successful application to plasma samples for a population pharmacokinetics study. The simplicity and rapidity, the wide range of the calibration curve (2–5000 µg/L for ticagrelor and its metabolite), and high throughput make a broad spectrum of applications possible for our method, which can easily be implemented for research, or in daily routine practice such as therapeutic drug monitoring to prevent overdosage and occurrence of adverse events in patients.
The Impact of Olive Oil Compounds on the Metabolic Reprogramming of Cutaneous Melanoma Cell Models
Authors: Brito Cheila , Tomás Ana , Silva Sandra , Bronze Maria Rosário , Serra Ana Teresa , Pojo Marta
Published: January 2021

Cutaneous melanoma is the deadliest type of skin cancer, characterized by a high molecular and metabolic heterogeneity which contributes to therapy resistance. Despite advances in treatment, more efficient therapies are needed. Olive oil compounds have been described as having anti-cancer properties. Here, we clarified the cytotoxic potential of oleic acid, homovanillyl alcohol, and hydroxytyrosol on melanoma cells. Metabolic viability was determined 48 h post treatment of A375 and MNT1 cells. Metabolic gene expression was assessed by qRT-PCR and Mitogen-Activated Protein Kinase (MAPK) activation by Western blot. Hydroxytyrosol treatment (100 and 200 µM) significantly reduced A375 cell viability (p = 0.0249; p < 0.0001) which, based on the expression analysis performed, is more compatible with a predominant glycolytic profile and c-Jun N-terminal kinase (JNK) activation. By contrast, hydroxytyrosol had no effect on MNT1 cell viability, which demonstrates an enhanced oxidative metabolism and extracellular signal-regulated kinase (ERK) activation. This compound triggered cell detoxification and the use of alternative energy sources in A375 cells, inhibiting JNK and ERK pathways. Despite oleic acid and homovanillyl alcohol demonstrating no effect on melanoma cell viability, they influenced the MNT1 glycolytic rate and A375 detoxification mechanisms, respectively. Both compounds suppressed ERK activation in MNT1 cells. The distinct cell responses to olive oil compounds depend on the metabolic and molecular mechanisms preferentially activated. Hydroxytyrosol may have a cytotoxic potential in melanoma cells with predominant glycolytic metabolism and JNK activation.
Anisotropic Photoluminescence of Poly(3-hexyl thiophene) and Their Composites with Single-Walled Carbon Nanotubes Highly Separated in Metallic and Semiconducting Tubes
Authors: Baibarac Mihaela , Arzumanyan Grigory , Daescu Monica , Udrescu Adelina , Mamatkulov Kahramon
Published: January 2021

In this work, the effect of the single-walled carbon nanotubes (SWNTs) as the mixtures of metallic and semiconducting tubes (M + S-SWNTs) as well as highly separated semiconducting (S-SWNTs) and metallic (M-SWNTs) tubes on the photoluminescence (PL) of poly(3-hexyl thiophene) (P3HT) was reported. Two methods were used to prepare such composites, that is, the chemical interaction of the two constituents and the electrochemical polymerization of the 3-hexyl thiophene onto the rough Au supports modified with carbon nanotubes (CNTs). The measurements of the anisotropic PL of these composites have highlighted a significant diminution of the angle of the binding of the P3HT films electrochemical synthetized onto Au electrodes covered with M + S-SWNTs. This change was attributed to metallic tubes, as was demonstrated using the anisotropic PL measurements carried out on the P3HT/M-SWNTs and P3HT/S-SWNTs composites. Small variations in the angle of the binding were reported in the case of the composites prepared by chemical interaction of the two constituents. The proposed mechanism to explain this behavior took into account the functionalization process of CNTs with P3HT. The experimental arguments of the functionalization process of CNTs with P3HT were shown by the UV-VIS-NIR and FTIR spectroscopy as well as surface-enhanced Raman scattering (SERS). A PL quenching process of P3HT induced both in the presence of S-SWNTs and M-SWNTs was reported, too. This process origins in the various de-excitation pathways which can be developed considering the energy levels diagram of the two constituents of each studied composite.
Investigation of Solubility Behavior of Canagliflozin Hydrate Crystals Combining Crystallographic and Hirshfeld Surface Calculations
Authors: Zhu Yefen , Kang Yanlei , Zhu Ling , Yu Kaxi , Chen Shuai , Tang Guping , Hu Xiurong
Published: January 2021

Canagliflozin (CG) was a highly effective, selective and reversible inhibitor of sodium-dependent glucose co-transporter 2 developed for the treatment of type 2 diabetes mellitus. The crystal structure of CG monohydrate (CG-H2O) was reported for the first time while CG hemihydrate (CG-Hemi) had been reported in our previous research. Solubility and dissolution rate results showed that the solubility of CG-Hemi was 1.4 times higher than that of CG-H2O in water and hydrochloric acid solution, and the dissolution rates of CG-Hemi were more than 3 folds than CG-H2O in both solutions. Hirshfeld surface analysis showed that CG-H2O had stronger intermolecular forces than CG-Hemi, and water molecules in CG-H2O participated three hydrogen bonds, forming hydrogen bond networks. These crystal structure features might make it more difficult for solvent molecules to dissolve CG-H2O than CG-Hemi. All these analyses might explain why the dissolution performance of CG-Hemi was better than CG-H2O. This work provided an approach to predict the dissolution performance of the drug based on its crystal structure.
Analysis and Authentication of Avocado Oil Using High Resolution NMR Spectroscopy
Authors: Tang Fenfen , Green Hilary S. , Wang Selina C. , Hatzakis Emmanuel
Published: January 2021

Avocado oil is a food product of high commercial and nutritional value. As a result, it can be a subject of adulteration similar to other high-value edible oils, such as olive oil. For olive oil and many other foods products, NMR spectroscopy has been successfully used for authentication and quality assessment. In this study, we apply NMR analysis to avocado oil to differentiate it from other oils including olive, canola, high-oleic (HO) safflower, HO sunflower and soybean oil using commercial and lab-made samples of avocado oils. NMR allowed the rapid analysis of the fatty acid profile and detection of minor compounds, such as sterols, oxidation products, and hydrolysis products, which can be used to assess oil quality and authenticity. The NMR assignment was conducted using traditional 2D NMR and the novel NOAH super-sequences. Combining chemometrics with NMR enabled us to differentiate between avocado oil and other oils. Avocado oil has compositional similarities with other vegetable oils, such as HO sunflower and HO safflower oil, which can be used as potential adulterants. Despite these similarities, NMR-based metabolomics captured differences in the levels of certain compounds including fatty acids, terpenes, sterols, and oxidation products to detect adulteration and for quality control purposes.