bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sound features and vocal rhythms as a proxy for locating the spawning ground ofSciaena umbrain the wild
Authors: Picciulin Marta , Fiorin Riccardo , Facca Chiara , Malavasi Stefano 
Published: June 2020

AbstractThe brown meagre (Sciaena umbra) is a demersal sciaenid fish recognized as indicative of good environmental quality and is defined as an umbrella species for the ecological community of rocky coastal habitats.Sciaena umbrais classified as a Vulnerable fish species by the International Union for Conservation of Nature (IUCN) and knowledge on the distribution of its spawning habitats is essential for its conservation.Passive acoustic monitoring (PAM) is a suitable tool to monitorS. umbradistribution because of the high consistency, over space and time, of the communication sounds that this species emits during the reproductive period, with irregular or regular rhythms, or with calls merging into a chorus.During the summer of 2019, the presence of this species was investigated acoustically at 40 listening points distributed along the tidal inlets that connect the Venice lagoon with the open sea.Longer sounds, comprising a higher number of faster repeated pulses, were found during the chorus and were used as a proxy of spawning activity; similar sound features have been recorded in different captive Sciaenids during spawning.The three inlets were classified as more or less suitable for spawning on the basis of the vocal rhythms identified, demonstrating a clear preference along a north–south gradient and indicating higher spawning activity in the internal‐facing areas of the inlets, compared with the seaward‐facing areas. The chorus occurred in localized areas consistently throughout the breeding season, suggesting that spawning is concentrated in preferred areas.For the first time a relationship between the sound features and vocal rhythms of fish has been highlighted by anin situstudy. This validates the use of the chorus as a reliable natural indicator ofS. umbrabreeding sites, and in turn suggests a potential non‐invasive approach based on PAM for mapping the key reproductive areas of this vulnerable species in the Mediterranean Sea.
Rapid Synthesis of Zwitterionic Phosphonium Benzoates by a Three‐Component Coupling Involving Phosphines, Arynes and CO2
Authors: Bhattacharjee Subrata , Raju Anjali , Gaykar Rahul N. , Gonnade Rajesh G. , Roy Tony , Biju Akkattu T. 
Published: June 2020

AbstractA mild and easy to perform multicomponent coupling involving phosphines, arynes generated from 2‐(trimethylsilyl)aryl triflates, and CO2 allowing the transition‐metal‐free synthesis of zwitterionic phosphonium benzoates has been developed. The reaction proceeds via the generation of 1 : 1 zwitterionic intermediates from phosphines and arynes followed by the interception with CO2 to deliver the carboxylates in moderate to good yields instead of the anticipated benzooxaphosphol‐3(1H)‐ones.
Semi‐rational engineering of an amino acid racemase that is stabilized in aqueous/organic solvent mixtures
Authors: Femmer Christian , Bechtold Matthias , Panke Sven 
Published: June 2020

AbstractEnzymes are industrially applied under increasingly diverse environmental conditions that are dictated by the efforts to optimize overall process efficiency. Engineering the operational stability of biocatalysts to enhance their half‐lives under the desired process conditions is a widely applied strategy to reduce costs. Here, we present a simple method to enhance enzyme stability in the presence of monophasic aqueous/organic solvent mixtures based on the concept of strengthening the enzyme's surface hydrogen‐bond network by exchanging surface‐located amino acid residues for arginine. Suitable residues are identified from sequence comparisons with homologous enzymes from thermophilic organisms and combined using a shuffling approach to obtain an enzyme variant with increased stability in monophasic aqueous/organic solvent mixtures. With this approach, we increase the stability of the broad‐spectrum amino acid racemase of Pseudomonas putida DSM 3263 eightfold in mixtures with 40% methanol and sixfold in mixtures with 30% acetonitrile.
Long noncoding RNA MSC‐AS1 promotes hepatocellular carcinoma oncogenesis via inducing the expression of phosphoglycerate kinase 1
Authors: Cao Cong , Zhong Qiuhong , Lu Liuxue , Huang Bin , Li Jun , Meng Lianxin , Wei Hua 
Published: June 2020

AbstractBackground and ObjectivesIncreasing studies report that lncRNAs are dysregulated in hepatocellular carcinoma (HCC), which might function as significant diagnostic biomarkers of HCC. LncRNA MSC‐AS1 has been newly discovered in several cancers. However, its biological effect in HCC remains to be clearly elucidated. The aim of our work was to test MSC‐AS1 expression level and assess its function in HCC progression.MethodsExpression levels of MSC‐AS1 and PGK1 in HCC were tested by qRT‐PCR in HCC cells including HUH‐7, BEL‐7404, SNU449, HepG2, QGY‐7701, and human normal liver cells (HL‐7702 cells). Association of MSC‐AS1 expression with various clinicopathological features and patients’ survival were analyzed by chi‐squared test and Kaplan‐Meier, respectively. The functions of MSC‐AS1 in HCC cells were investigated using EdU assay, colony formation, flow cytometry, would healing assay, and Transwell matrigel invasion assays. The correlation between MSC‐AS1 and PGK1 was confirmed using a RIP assay. Protein expression of PGK1 was evaluated using a western blot assay.ResultsMSC‐AS1 was obviously upregulated in HCC tissues and HCC cells. Knockdown of MSC‐AS1 repressed HepG2 and BEL‐7404 cell proliferation, colony formation capacity, and triggered cell apoptosis. HepG2 and BEL‐7404 cell cycle was blocked in G1 phase and cell migration/invasion was remarkably depressed. Downregulation of MSC‐AS1 in HCC cells reduced PGK1 expression. In vivo data demonstrated that silence of MSC‐AS1 suppressed HCC development via activating PGK1.ConclusionsTaken these together, we indicated that MSC‐AS1 promoted HCC oncogenesis via inducing the expression of PGK1.
Design of an Accurate Machine Learning Algorithm to Predict the Binding Energies of Several Adsorbates on Multiple Sites of Metal Surfaces
Authors: Praveen C. S. , Comas‐Vives Aleix 
Published: June 2020

AbstractIn the current work, we design a single unique machine learning (ML) algorithm capable of predicting the binding energies of several C, N and O‐based adsorbates and atomic hydrogen on different facets (100, 111, 211) of eleven transition‐metals considering an FCC bulk structure (Co, Rh, Ir, Ni, Pd, Pt, Ru, Os, Cu, Ag, Au) with high accuracy with respect to the reference DFT calculations. The selected properties/features are based on already available data or electronic properties easily obtained from DFT calculations of the free adsorbates and on the clean metal surfaces. The mean average error (MAE) for the training set is equal to 0.074 eV, while for the test set (data not used in training) is equal to 0.174 eV, thus having a very small error with respect to the reference DFT calculations. Further modifications of the present algorithm, which is based on an Extragradient boost (XGBoost) regressor in combination with a tree booster, with the addition of few more features might set the ground to develop ML algorithms able to predict the binding energies of adsorbates on more complex catalytic surfaces.
Accurate prediction of binding energies for two‐dimensional catalytic materials using machine learning
Authors: Melisande Fischer Julia , Hunter Michelle , Hankel Marlies , Searles Debra J. , Parker Amanda J. , Barnard Amanda S. 
Published: June 2020

AbstractThe binding energy of small molecules on two‐dimensional (2D) single atom catalysts influences their reaction efficiency and suitability for different applications. In this study, the binding energy on single metal atoms to N‐doped graphene defects was predicted using random forest regression based on approximately 1700 previously generated density functional theory simulations of catalytic reactions. Three different structural feature groups containing hundreds of individual structural features were created and used to characterise the active sites. This approach was found to be accurate and reliable using either fully relaxed output structures or pre‐simulation input structures, with coefficients of determination of
=0.952 and
=0.865, respectively. The ability to predict optimal 2D‐catalysts before undertaking expensive quantum chemical calculations is an attractive basis for future research, and could be extended to other 2D‐materials.
Designed Boron‐Rich Polymeric Nanoparticles Based on Nano‐ion Pairing for Boron Delivery
Authors: Li Jianwei , Janoušková Olga , Fernandez‐Alvarez Roberto , Mesíková Soňa , Tošner Zdeněk , Kereïche Sami , Uchman Mariusz , Matějíček Pavel 
Published: June 2020

AbstractBoron‐rich particles with the boron fraction ca.10–20 wt % of controllable shape and size that can be easily prepared via simple ion co‐assembly are promising material for tumor treatment by boron neutron capture therapy. Electroneutral, dynamic core‐shell polymeric nanoparticles were prepared by co‐assembly of cationic PEO‐block‐PGEA diblock copolymer with sodium closo‐dodecaborate, Na2[B12H12]. This is the first example of polymer nanoparticles based on [B12H12]2−nano‐ion pairing. The high [B12H12]2− loading is proven by calorimetry at physiological salt concentration. As a result of rational design, rod‐, worm‐ and sphere‐like particles were produced and further tested using human glioblastoma and cervical carcinoma cell lines. Rod‐like particles yielded the highest internalization capability in all tested cell lines.
Permethylated NHC‐Capped α‐ and β‐Cyclodextrins (ICyDMe) Regioselective and Enantioselective Gold‐Catalysis in Pure Water
Authors: Zhu Xiaolei , Xu Guangcan , Chamoreau Lise‐Marie , Zhang Yongmin , Mouriès‐Mansuy Virginie , Fensterbank Louis , Bistri‐Aslanoff Olivia , Roland Sylvain , Sollogoub Matthieu 
Published: June 2020

AbstractA series of water‐soluble encapsulated copper(I), silver(I) or gold(I) complexes based on NHC‐capped permethylated cyclodextrins (ICyDMe) were developed and used as catalysts in pure water for hydration, lactonization, hydroarylation and cycloisomerization reactions. ICyDMe ligands gave cavity‐based high regioselectivity in hydroarylations, and high enantioselectivities in gold‐catalyzed cycloisomerizations reactions giving up to 98 % ee in water. These ICyDMe are therefore useful ligands for selective catalysis in pure water.
Enantiomerically Pure Quinoline‐Based κ‐Opioid Receptor Agonists: Chemoenzymatic Synthesis and Pharmacological Evaluation
Authors: Martin Benedikt , Schepmann Dirk , Bernal Freddy A. , Schmidt Thomas J. , Che Tao , Loser Karin , Wünsch Bernhard 
Published: June 2020

AbstractRacemic K‐opioid receptor (KOR) agonist 2‐(3,4‐dichlorophenyl)‐1‐[(4aRS,8SR,8aSR)‐8‐(pyrrolidin‐1‐yl)‐3,4,4a,5,6,7,8,8a‐octahydroquinolin‐1(2H)‐yl]ethan‐1‐one ((±)‐4) was prepared in a diastereoselective synthesis. The first key step of the synthesis was the diastereoselective hydrogenation of the silyl ether of 1,2,3,4‐tetrahydroquinoin‐8‐ol ((±)‐9) to afford cis,cis‐configured perhydroquinoline derivative (±)‐10. Removal of the TBDMS protecting group led to a β‐aminoalcohol that reacted with SO2Cl2 to form an oxathiazolidine. Nucleophilic substitution with pyrrolidine resulted in the desired cis,trans‐configured perhydroquinoline upon inversion of the configuration. In order to obtain enantiomerically pure KOR agonists 4 (99.8 % ee) and ent‐4 (99.0 % ee), 1,2,3,4‐tetrahydroquinolin‐8‐ols (R)‐8 (99.1 % ee) and (S)‐8 (98.4 % ee) were resolved by an enantioselective acetylation catalyzed by Amano lipase PS‐IM. The absolute configuration was determined by CD spectroscopy. The 4aR,8S,8aS‐configured enantiomer 4 showed sub‐nanomolar KOR affinity (Ki=0.81 nM), which is more than 200 times higher than the KOR affinity of its enantiomer ent‐4. In the cAMP assay and the Tango β‐arrestin‐2 recruitment assay, 4 behaved as a KOR agonist. Upon incubation of human macrophages, human dendritic cells, and mouse myeloid immune cells with 4, the number of cells expressing co‐stimulatory receptor CD86 and proinflammatory cytokines interleukin 6 and tumor necrosis factor α was significantly reduced; this indicates the strong anti‐inflammatory activity of 4. The anti‐inflammatory effects correlated well with the KOR affinity: (4aR,8S,8aS)‐4 was slightly more potent than the racemic mixture (±)‐4, and the distomer ent‐4 was almost inactive.
Anaplastic large cell lymphoma: Report of two cases with rare patterns (carcinomatous and sarcomatous) in fine needle aspiration cytology and histopathology
Authors: Das Dilip K. , Mallik Mrinmay K. , Ali Abdullah E. , Khadom Fatemah ASK , John Bency , Al‐Ayanti Mamoun 
Published: June 2020

AbstractAnaplastic large cell lymphoma (ALCL) is a non‐Hodgkin lymphoma of T‐cell or null‐cell lineage with variable cytomorphology. We report two rare ALCL cases with carcinomatous and sarcomatous patterns, respectively, in fine needle aspiration (FNA) cytology and histopathology. The first case was a 56‐year‐old man with enlarged left inguinal lymph node. FNA smears showed a malignant small round cell tumor with nuclear molding. In addition, there were large bi‐nucleated and multinucleated cells with wreath‐like arrangement of nuclei. ALCL and small cell (neuroendocrine) carcinoma were the possibilities considered. Immunocytochemical studies on FNA smears showed positive reaction for leukocyte common antigen (LCA) and negative results for cytokeratin (CK) and chromogranin. Histopathological examination of the lymph node showed features of ALCL with following immunohistochemical staining results: LCA+, CD30+, CD45RO+, CD20−, CD3+ (weak), and Alk1−. During review of sections, areas resembling a small cell anaplastic carcinoma were observed. The second case was a 24‐year‐old woman with right cervical lymphadenopathy. FNA smears showed an ALCL with highly atypical large cells including bi‐nucleated and donut shaped cells, which were positive for CD30, EMA, and Alk‐1 protein, and negative for CD20, CD3, and CK. Histopathological examination corroborated the cytodiagnosis of ALCL, and with positive immunohistochemical staining for CD30, EMA, Alk‐1 protein+, BCL6+, and Ki67+ (40% cells) and negative results for CD20, CD10, CD3, CD5, CD15, BCl2, CD79a, and CD68. Sarcomatous components were noticed during review of cytologic and histopathological specimen. Awareness about these unusual cytomorphological patterns in ALCL may be of help in proper diagnosis of this neoplasm.
In vitro activity profiling of Cumyl‐PEGACLONE variants at the CB1 receptor: Fluorination versus isomer exploration
Authors: Janssens Liesl , Cannaert Annelies , Connolly Matthew J. , Liu Huiling , Stove Christophe P. 
Published: June 2020

AbstractSynthetic cannabinoid receptor agonists (SCRAs) are one of the largest groups of new psychoactive substances monitored in Europe. SCRAs are known to typically exert higher cannabinoid activity than tetrahydrocannabinol from cannabis, thereby entailing a greater health risk. Both Cumyl‐PEGACLONE and 5F‐Cumyl‐PEGACLONE were not controlled by the national legislation upon their first detection in Germany in 2016 and 2017, respectively, and have been linked to several fatalities. In this study, the CB1 receptor activity of these compounds, together with two newly synthesized structural isomers (Cumyl‐PEGACLONE ethylbenzyl isomer and n‐propylphenyl isomer), was assessed using two different in vitro receptor‐proximal bioassays, monitoring the recruitment of either β‐arrestin2 (β‐arr2) or a modified G protein (mini‐Gαi) to the activated CB1 receptor. In terms of both potency and relative efficacy, Cumyl‐PEGACLONE and 5F‐Cumyl‐PEGACLONE were found to exert strong CB1 activation, with sub‐nanomolar EC50 values and efficacy values exceeding those of the reference agonist JWH‐018 threefold (β‐arr2 assay) or almost twofold (mini‐Gαi assay). The ethylbenzyl and n‐propylphenyl isomers exhibited a strongly reduced CB1 activity (EC50 values >100 nM; efficacy <40% relative to JWH‐018), which is hypothesized to originate from steric hindrance in the ligand‐binding pocket. None of the evaluated compounds exhibited significant biased agonism. In conclusion, the functional assays applied here allowed us to demonstrate that 5‐fluorination of Cumyl‐PEGACLONE is not linked to an intrinsically higher CB1 activation potential and that the ethylbenzyl and n‐propylphenyl isomers yield a strongly reduced CB1 activation.
A developmental staging system and musculoskeletal development sequence of the common musk turtle (Sternotherus odoratus)
Authors: Smith Paredes Daniel , Lord Arianna , Meyer Dalton , Bhullar Bhart‐Anjan S. 
Published: June 2020

AbstractBackgroundThe extremely derived body plan of turtles has sparked a great interest in studying their developmental biology. Here, we describe the embryonic development of the Stinkpot, or common musk turtle (Sternotherus odoratus), a small aquatic turtle from the family Kinosternidae.ResultsWe identify 20 distinct developmental stages, some comparable to stages described by previous studies on other turtles and some in between these, improving the resolution of the generalities of turtle development. We provide a detailed account of both the external morphology and skeletal development, as well as a general look at the early stages of muscular development until the attainment of the adult muscular anatomical pattern.ConclusionsSeveral potential skeletal and muscular apomorphies of turtles are identified or elaborated. The musk turtle, with its small size and hard‐shelled egg, could become an important species for the study of turtle evolution and development, suitable for in ovo experimentation and late stage imaging of well‐advanced anatomical features.
Can ancestry and morphology be used as surrogates for species niche relationships?
Authors: Keppeler Friedrich W. , Winemiller Kirk O. 
Published: June 2020

AbstractSpecies interactions are difficult to quantify, and, consequently, many studies have used species traits and phylogeny as proxies under an assumption of niche conservatism (i.e., closely related and morphologically similar species should have similar niches). However, few studies have investigated whether niches actually are conserved within and across diverse communities.Here, we tested the degree to which phylogenetic relatedness and morphological similarity predict diets and stable isotopic ratios (δ15N andδ13C), two common descriptors of the trophic niche, in fish assemblages of two small streams in the Neotropics. We also tested the strength of the association between isotopic ratios and diet composition and found significant correlations implying that isotopic signals reveal trophic structure despite error associated with estimates of trophic enrichment and variation associated with tissue preservation, metabolism, and other factors affecting isotopic ratios. Morphological traits yielded a significant phylogenetic signal, and both morphological traits and phylogeny were correlated with diet composition, with morphological traits being a stronger predictor. We infer that functionally relevant morphological traits of fish can be used to infer trophic niches for certain kinds of questions and analyses when trophic data are lacking. However, we highlight that using phylogenetic and morphological data in combination with dietary and/or isotopic data can improve resolution of assemblage trophic structure and niche diversification.
Sensitive Quantification of Fe(III) in Food Samples at Screen Printed Carbon Electrode Modified with Graphene and Piroxicam by Catalytic Adsorptive Voltammetry
Authors: Sadeghi Susan , Ebadi Samaneh 
Published: June 2020

AbstractA new disposable sensitive voltammetric sensor for the determination of Fe(III) based on a graphene (G) and piroxicam (Pir) modified screen printed carbon electrode (Pir/G/SPCE) has been developed. The developed method is based on accumulation of Fe(III) on the surface of the prepared sensor strip, formation a complex with Pir and subsequent reduction the adsorbed chelated Fe(III) at −0.03 V (vs. Ag/AgCl) coupled with the catalytic enhancement of bromate. Characterizations of the modified electrode surface were performed by field emission scanning electron microscopy (FE‐SEM), energy dispersive X‐ray spectroscopy (EDX) and electrochemical impedance spectroscopy (EIS). Electrochemical behavior of the modified SPCEs was investigated by cyclic voltammetry (CV) and differential pulse voltammetry (DPV). Under the optimum conditions, the catalytic voltammetric method exhibited linear calibration plot in the concentration ranges of 1–100 ng mL−1 and 100–3500 ng mL−1 Fe(III) with a limit of detection of 0.3 ng mL−1. The sensor strip displayed good reproducibility with 1.7 % relative standard deviation (RSD%). The developed method was successfully applied for the determination of iron in food samples such as vegetables, fruit, and cereal.
Design and synthesis of high performance flexible and green supercapacitors made of manganese‐dioxide‐decorated alkali lignin
Authors: Jha Swarn , Mehta Siddhi , Chen Yan , Likhari Raj , Stewart Weston , Parkinson Dilworth , Liang Hong 
Published: June 2020

AbstractState‐of‐the‐art flexible supercapacitors suffer from electrochemical and environmental performance issues including manufacturing expense limitations. Therefore, a highly effective and low‐cost strategy to develop supercapacitors is needed. To address this, a plant‐based, high‐performance, lightweight, low‐cost, quasi‐solid state, and composite electrode for flexible supercapacitors has been synthesized using the hydrothermal method. The composite electrode is made of alkali lignin and is decorated with MnO2 particles including an Al substrate. An Al/lig/MnO2 based anode and an Al/AC (activated carbon) based cathode were sandwiched using an inorganic polymer gel‐type electrolyte made of PVA/H3PO4 in order to assemble the supercapacitor. Synchrotron tomography and SEM are employed to study the detailed electrode morphology. Electrochemical impedance spectroscopy (EIS), cyclic charge‐discharge (CCD), and cyclic voltammetry (CV) have been used to assess electrochemical performance. Optimization is carried out using a series of lignin:MnO2 samples with varying constituent ratios. After 3000 charge‐discharge cycles, the highest specific capacitance value achieved at 40 mA g−1 reached 379 mF cm−2, (900 times reported). The capacitance retention, maximum energy density, and maximum power density are 80%, 6 Wh kg−1, and 355 W kg−1 respectively. Due to the superior electrochemical performance, the supercapacitor shows exceptional potential for future sustainable and green electronics.
The antiproliferative and antioxidant activities of the essential oils of Juniperus species from Turkey
Authors: Sahin Yaglioglu Ayse , Eser Ferda , Yaglioglu Muhammet Samil , Demirtas Ibrahim 
Published: June 2020

AbstractThe present study aimed to determine the essential oil compositions of four different types of Juniperus species including Juniperus oxycedrus ssp oxycedrus L., Juniperus foetidissima Willd., Juniperus excelsa M. Bieb, and Juniperus communis L. with their antioxidant and antiproliferative activities. The antiproliferative activity of the essential oils was determined against HeLa (human cervix carcinoma) and C6 (rat brain tumor cell) cell lines by BrdU cell proliferation assay. The essential oils were tested for their total reducing power activity, DPPH (2,2'‐diphenyl‐1‐picrylhydrazyl) free radical scavenging activities, and hydrogen peroxide scavenging activities. The overall results of the study showed that the needles of Juniperus species have strong antiproliferative activities as cell selective against C6 cells.