bluuebunny/crossref_metadata_2025_split huggingface dataset:
Novel inhibitors of phosphorylation independent activity of GRK2 modulate cAMP signaling
Authors: Echeverría Emiliana , Ripoll Sonia , Fabián Lucas , Shayo Carina , Monczor Federico , Fernández Natalia C. 
Published: February 2022

AbstractG protein‐coupled receptors kinase 2 (GRK2) plays a major role in receptor regulation and, as a consequence, in cell biology and physiology. GRK2‐mediated receptor desensitization is performed by its kinase domain, which exerts receptor phosphorylation promoting G protein uncoupling and the cessation of signaling, and by its RGS homology (RH) domain, able to interrupt G protein signaling. Since GRK2 activity is exacerbated in several pathologies, many efforts to develop inhibitors have been conducted. Most of them were directed toward GRK2 kinase activity and showed encouraging results on in vitro systems and animal models. Nevertheless, limitations including unspecific effects or pharmacokinetics issues prevented them from advancing to clinical trials. Surprisingly, even though the RH domain demonstrated the ability to desensitize GPCRs, this domain has been less explored. Herein, we show in vitro activity of a series of compounds that, by inhibiting GRK2 RH domain, increase receptor cAMP response, avoid GRK2 translocation to the plasma membrane, inhibit coimmunoprecipitation of GRK2 with Gαs subunit of heterotrimeric G protein, and prevent receptor desensitization. Also, we preliminarily evaluated candidates’ ADMET properties and observed suitable lipophilicity and cytotoxicity. These novel inhibitors of phosphorylation‐independent actions of GRK2 might be useful in elucidating other RH domain roles and lay the foundation for the development of innovative pharmacologic therapy for diseases where GRK2 activity is exacerbated.
First principles study of layered silicon carbide as anode in lithium ion battery
Authors: Fatima Afrinish , Majid Abdul , Haider Sajjad , Akhtar Muhammad Saeed , Alkhedher Mohammad 
Published: February 2022

AbstractIn order to advance the current technology to cope with the future challenges, the search of anode materials beyond‐graphite for use in lithium ion battery is in progress. First principles calculations were conducted to investigate the prospects of SiC layers as lithium intercalation compound. In order to investigate electrolyte decomposition triggered by high lithium reactivity in Li:SiC anode the molecular dynamics computations were performed. The simulations to model the electrode‐electrolyte interface and temperature profiling were studied via reactive force field calculations that ruled out the reactivity at room temperature whereas uniform temperature afterwards sheds light on performance of the system. The diffusion coefficient of Li in layered SiC is calculated at different values of temperature. The ionic diffusion shown an activation energy of 0.046 eV whereas diffusion coefficient is found of the order 10−11 m2/s. The intercalation voltage calculated with grand canonical Monte Carlo simulation is found as 1.85 V. The ReaxFF simulations predicted that volume expansion in SiC layers appeared less than Si which shows the improved performance of the anode material.
Quantification of physical soil crust thickness and its effects on runoff and sediment yield
Authors: Zhu Xuchao , Liang Yin , Qu Lili , Cao Longxi , Tian Zhiyuan , Gu Zhenkui , Guo Hongli , Li Meng 
Published: February 2022

AbstractPhysical soil crusts will form on most soils during and after rainfall and it has important effects on the runoff and sediment on slopes. However, objective and effective methods for quantifying the characteristics of physical soil crusts (such as the thickness) are not currently available. A new method was used for determining the thickness of physical soil crusts based on X‐ray computed tomography (CT) in order to quantify the thickness of the structural crust (SC) and depositional crust (DC) for two typical erodible soils comprising granite red soil (GRS) and Quaternary red clay (QRC) in the red soil region of southern China. The pores in the GRS and QRC were characterized as finely and densely spatially distributed, with an average porosity of 15.47% and a range of 1.66–28.83%. The soil porosity increased rapidly in the 0‐to‐3‐mm depth, but the porosity of the SC and DC soil samples generally decreased or was stable in the 3‐to‐30‐mm depth. The average thickness of the soil crust was 1.31 mm, and the average thicknesses of SC and DC were 1.16 and 1.46 mm, respectively. The thickness of SC of GRS decreased with the slope, whereas the thickness of DC of QRC generally increased with the slope. The thickness of SC increased with runoff yield and its contribution rate to the runoff and sediment yield cannot be neglected. The study provides a method for the objective quantification of physical soil crust and can deepen the research on slope erosion process and influencing factors.
Enhanced Electrochemical O2‐to‐H2O2 Synthesis Via Cu‐Pb Synergistic Interplay
Authors: Yang Yulu , Wu Wenjie , Wang Ya , Liu Jiao , Li Ningxu , Fan Yulong , Zhang Shiyang , Dong Qingsong , Zhao Junwei , Niu Jingyang , Liu Qingchao , Hao Zhaomin 
Published: February 2022

AbstractElectrocatalytic reduction of oxygen (O2) to produce hydrogen peroxide (H2O2) frequently suffers from the low activity and poor selectivity of catalysts owing to the lack of systematic strategies. The resulting enhancement to enable the further design of a new bimetallic catalyst with the synergistic interplay, as exemplified by Cu–Pb catalyst for two‐electron oxygen reduction reaction (2e− ORR), is reported here. Critically, in‐depth evidence, including density functional theory (DFT) calculations, electrochemical signals, in‐situ Raman, and H2O2‐proof work, allude to a catalytic favor to the 2e− ORR of Cu‐Pb.
A Ternary Molten Salt Approach for Direct Regeneration of LiNi0.5Co0.2Mn0.3O2 Cathode
Authors: Qin Zuoyu , Wen Zuxin , Xu Yifei , Zheng Zhicheng , Bai Mingliang , Zhang Ning , Jia Chuankun , Wu Hao Bin , Chen Gen 
Published: February 2022

AbstractRecycling spent lithium‐ion batteries (LIBs) is an urgent task in view of the resource shortage and environmental concerns. Here, a facile ternary molten salt approach is presented for efficiently regenerating the LiNi0.5Co0.2Mn0.3O2 (NCM523) cathode of spent LIBs. Such an approach involves the treatment of spent cathode powder in the ternary molten salt at a moderate temperature (400 °C) and subsequent annealing in oxygen. The Li loss and degraded phases in spent NCM that cause the capacity decay can be fully remedied after the regeneration process. As a result, the regenerated cathode delivers a reversible capacity of 160 mAh g−1 at 0.5 C with retention of 93.7% after 100 cycles and maintains a high capacity of 132 mAh g−1 at a high rate of 5 C. The electrochemical performance of regenerated NCM cathode is compared favorably to the fresh NCM cathode, which demonstrates the feasibility of the molten salt approach to directly regenerate spent NCM cathode.
Drawn‐on‐Skin Sensors from Fully Biocompatible Inks toward High‐Quality Electrophysiology
Authors: Patel Shubham , Ershad Faheem , Lee Jimmy , Chacon‐Alberty Lourdes , Wang Yifan , Morales‐Garza Marco A. , Haces‐Garcia Arturo , Jang Seonmin , Gonzalez Lei , Contreras Luis , Agarwal Aman , Rao Zhoulyu , Liu Grace , Efimov Igor R. , Zhang Yu Shrike , Zhao Min , Isseroff Roslyn Rivkah , Karim Alamgir , Elgalad Abdelmotagaly , Zhu Weihang , Wu Xiaoyang , Yu Cunjiang 
Published: February 2022

AbstractThe need to develop wearable devices for personal health monitoring, diagnostics, and therapy has inspired the production of innovative on‐demand, customizable technologies. Several of these technologies enable printing of raw electronic materials directly onto biological organs and tissues. However, few of them have been thoroughly investigated for biocompatibility of the raw materials on the cellular, tissue, and organ levels or with different cell types. In addition, highly accurate multiday in vivo monitoring using such on‐demand, in situ fabricated devices has yet to be done. Presented herein is the first fully biocompatible, on‐skin fabricated electronics for multiple cell types and tissues that can capture electrophysiological signals with high fidelity. While also demonstrating improved mechanical and electrical properties, the drawn‐on‐skin ink retains its properties under various writing conditions, which minimizes the variation in electrical performance. Furthermore, the drawn‐on‐skin ink shows excellent biocompatibility with cardiomyocytes, neurons, mice skin tissue, and human skin. The high signal‐to‐noise ratios of the electrophysiological signals recorded with the DoS sensor over multiple days demonstrate its potential for personalized, long‐term, and accurate electrophysiological health monitoring.
Electronic Regulation of ZnCo Dual‐Atomic Active Sites Entrapped in 1D@2D Hierarchical N‐Doped Carbon for Efficient Synergistic Catalysis of Oxygen Reduction in Zn–Air Battery
Authors: Lin Shi‐Yi , Xia Li‐Xue , Cao Ying , Meng Hong‐Ling , Zhang Lu , Feng Jiu‐Ju , Zhao Yan , Wang Ai‐Jun 
Published: February 2022

AbstractTransition metal‐based nitrogen‐doped carbon (M‐Nx‐C) is considered as a promising catalyst for the oxygen reduction reaction (ORR) in clean energy storage and conversion devices. Herein, ZnCo dual‐atomic sites are incorporated in hierarchical N‐doped carbon (HNC), with 1D nanotubes wrapped in 2D nanosheets structure (termed as 1D@2D ZnCo‐HNC), via a one‐step bio‐inspired pyrolysis. The feeding ratio of Zn to Co precursor and pyrolytic temperature are critically modulated to achieve well‐defined morphologies of the products, endowing them with the integrated merits of nanotubes and nanosheets as efficient ORR catalysts. Benefiting from the particular structure and electronic regulation of Zn on Co, the ZnCo‐Nx dual‐atomic system exhibits excellent ORR catalytic characteristics with an onset potential of 1.05 V and a half‐wave potential of 0.82 V. Density functional theory calculations further explain the regulating role of Zn, such that the adjusted Co in ZnCo‐Nx sites significantly reduces the energy cost to ultimately facilitate the ORR. Moreover, the Zn–air battery assembled with ZnCo‐HNC is capable of delivering the maximum power density of 123.7 mW cm−2 and robust stability for 110 h (330 cycles). This method provides a promising strategy for fabricating efficient transition metal‐based carbon catalysts for green energy devices.
Single‐run chemo‐ and enantio‐selective high‐performance liquid chromatography separation of tramadol and its principal metabolite, O‐desmethyltramadol, using a chlorinated immobilized amylose‐based chiral stationary phase under multimodal elution conditions
Authors: Cantatore Chiara , La Regina Giuseppe , Ferretti Rosella , Silvestri Romano , Cirilli Roberto 
Published: February 2022

AbstractA direct enantio‐ and chemo‐selective high‐performance liquid chromatography method was developed for separating the enantiomers of the pain medicine tramadol and its O‐desmethyl active metabolite in a single run. The simultaneous separation was achieved on the immobilized‐type amylose tris(3‐chloro‐5‐methylphenylcarbamate) chiral stationary phase. The method was optimized in normal‐phase and reversed‐phase using ethanol as an organic modifier. It was demonstrated that ethanol is a valid alternative to the predominant high‐performance liquid chromatography solvents in use for the preparation of reversed‐phase eluents such as methanol and acetonitrile. With the green mobile phase ethanol‐water‐diethylamine, 80:20:0.1 (v/v/v) the limits of quantification for the (+)/(‐)‐enantiomers of tramadol and its O‐desmethyl active metabolite were 1.14/1.16 and 1.33/1.40 μg mL–1, respectively.
Physicochemical, Thermal, and Pasting Properties of Starch Separated from Various Timely Sown and Delayed Sown (Heat Stressed) Wheat of Different Wheat Lines/Variety
Authors: Katyal Mehak , Singh Narpinder , Kaur Simarjit 
Published: February 2022

AbstractThe effects of heat stress (HS) on physicochemical, pasting, and thermal properties of starch from various wheat lines/varieties are evaluated. Wheat varieties/lines are exposed to high temperature during grain filling by delayed sowing to understand the effect of HS on starch characteristics. Heat stressed wheat starch shows a greater proportion of A‐type granules and amylose content while showing less swelling, C and B‐type granules. Starch from heat stressed wheat shows higher transition temperatures and melting of amylose‐lipids complex than normal wheat starch. Starch from the majority of heat stressed wheat shows greater final, peak, and setback viscosity but lesser breakdown viscosity. The results clearly reflect the variable effects of HS on different variety/lines indicating variation in response towards stress conditions. Heat stressed wheat starch with high paste viscosity may be used to increase viscosity of flours with lower viscosity. The results clearly indicate the changes in starch characteristics caused by delayed sowing may lead to variation in suitability for different products.
Study of morphological, structural, and thermal changes of biodegradable material in simulated natural environmental conditions
Authors: Imbachi‐Hoyos Rosmery Carolina , Salazar‐Sánchez Margarita del Rosario , Solanilla‐Duque José Fernando 
Published: February 2022

AbstractPolymers with low environmental impact are of great interest worldwide to reduce greenhouse gases (CO2 and CH4) and soil and water contamination. Evaluating the biodegradation process of biopolymeric matrices obtained from different biodegradable biopolymers is a priority. This work evaluated the behavior of a foamed material based on biopolymers under the ISO 14855‐2: 2007 standard under simulated natural environmental conditions and its ecotoxic potential of the material residues in the growth of seeds Phaseolus vulgaris. A percentage of biodegradation was obtained in the TPS/PLA samples: 84.7 ± 0.3%; 0% MG: 89.1 ± 0.4%; 2% MG: 82.4 ± 0.4%; 3% MG: 82.0 ± 0.%1; 6% MG: 81.0 ± 0.3%; TPSEG: 66.7 ± 2.4%, and TPSE: 62.9 ± 1.0%; having microcrystalline cellulose as a control sample. CH stretch bands were identified at 728 cm–1 related to PBAT vibration that remained constant in the samples containing PHA, evidencing that this material is not an alternative to elaborate foamed materials to improve their biodegradation. Protein‐based samples increase their biodegradation rate, while based samples PHA remain resilient over time due to the blend of the polymer and the presence of PLA (1437.5 cm–1). The low or high decomposition of the material in weight loss corroborated this behavior of both blends. Regarding the ecotoxicity of the samples, there was no significant difference.
Retracted: Novel NAD‐independent Avibacterium paragallinarum: Isolation, characterization and molecular identification in Iran
Authors: Beiranvand Sheida , Piri‐Gharaghie Tohid , Dehganzad Behnaz , Khedmati Faranak , Jalali Fatemeh , AsadAlizadeh Mahya , Momtaz Hassan 
Published: February 2022

AbstractBackgroundInfectious coryza (IC) is an invasive upper respiratory disease caused by Avibacterium paragallinarum that affects birds, particularly chickens. The objective of this study is to isolate, characterize and molecularly identify the bacterium A. paragallinarum in poultry birds, as well as to determine its antibiotic sensitivity and resistance.MethodsA total of 10 chickens from four different Iranian farms with typical IC symptoms were used in this study. The nasal swabs were streaked onto chocolate agar plates and blood agar plates and incubated at 37°C in 5% CO2 for 24 to 48 h. As part of the identification of bacteria, bacteriological observations and polymerase chain reaction (PCR) testing are conducted. The antibiotic sensitivity tests were also performed using the disk diffusion method against A. paragallinarum and the prevalence in different farms was determined.ResultsBy using biochemical assays and PCR analyses, seven strains of A. paragallinarum were isolated from samples of four chicken farms with typical IC clinical signs. Most isolates (4/7) showed the typical requirement for nicotinamide adenine dinucleotide (NAD) and an enriched CO2 atmosphere for growth. Three of the seven strains of A. paragallinarum were found to be novel NAD‐independent under anaerobic conditions. There was one biochemical biovar identified in terms of carbohydrate fermentation patterns, although changes in maltose carbohydrate fermentation patterns were detected in the No. 5 strain. All isolates were sensitive to gentamicin and spectinomycin. Three novel NAD‐independent strains (Nos.1, 5 and 7) were found to be multidrug‐resistant (MDR) and resistant to at least three classes of antibiotics. There was greater antibiotic resistance in the three NAD‐independent isolates than in normal NAD‐dependent bacteria.ConclusionBy discovering NAD‐independent forms of A. paragallinarum, these species have a greater range than previously believed. A clear, cautious approach should be taken in diagnosing and possibly controlling IC.
Prevalence and antimicrobial susceptibility of CTX‐M‐type‐producing Escherichia coli from a wildlife zoo in China
Authors: Zeng Ziyue , Yang Jie , Gu Jinrong , Liu Zhihong , Hu Jufang , Li Xiangyong , Chen Xiaojun , Sun Zhiliang , Li Jiyun 
Published: February 2022

AbstractBackgroundWildlife zoos provide the opportunity for children and adults to interact with animals, However, it's unknown that the risk of contact with animals, which carried zoonotic pathogens and antimicrobial resistant bacteria.ObjectivesThis study aimed to investigate the prevalence and antimicrobial susceptibility of extended‐spectrum β‐lactamases Escherichia coli (ESBLs‐EC) from a wildlife zoo in China.MethodsA total of 93 wildlife faecal samples were collected from a wildlife zoo. Agar dilution method was used to determine the resistant phenotype. Whole genomes sequencing and bioinformatic analysis were employed to evaluate the molecular typing and genetic relationships of ESBLs‐EC.ResultsA total of 23 CTX‐M‐positive ESBLs‐EC were isolated from swan (n = 14), squirrel monkey (n = 5), black hat hanging monkey (n = 2), gibbon monkey (n = 1) and phoenicopteridae (n = 1) respectively. All ESBLs‐EC strains were resistant to cefotaxime, tetracycline, ciprofloxacin and trimethoprim‐sulfamethoxazole, but susceptible to colistin, tigecycline, meropenem and amikacin. By screening whole genome sequences, ESBLs‐EC strains main carried blaCTX‐M‐55 (34.8%, 8/23) and blaCTX‐M‐14 (26.0%, 6/23), following by blaCTX‐M‐27 (21.7%, 5/23), blaCTX‐M‐15 (13.0%, 3/23) and blaCTX‐M‐121 (4.3%, 1/23). ESBLs‐EC strains mainly belonged to phylogroup A (60.9%, 14/23), and ST48, ST746 and ST616 (3 strains respectively, 13.0%) were major ST types. Core genome‐based single nucleotide polymorphism (SNP) analysis suggested that strains from the swan, over the phylogenetic tree, have a closer genetic relationship with strains from other animals (black hat hanging monkey, gibbon monkey, phoenicopteridae and squirrel monkey).ConclusionsCTX‐M type ESBLs‐EC can transmit between animals in wildlife zoos, which may be a risk of spread to animal keepers, veterinarians and visitors when contact with animals. Our study provides that the importance of hygiene measures to minimise the risk of transmission of ESBLs‐EC to visitors in wildlife zoos.
A review of molecular representation in the age of machine learning
Authors: Wigh Daniel S. , Goodman Jonathan M. , Lapkin Alexei A. 
Published: February 2022

AbstractResearch in chemistry increasingly requires interdisciplinary work prompted by, among other things, advances in computing, machine learning, and artificial intelligence. Everyone working with molecules, whether chemist or not, needs an understanding of the representation of molecules in a machine‐readable format, as this is central to computational chemistry. Four classes of representations are introduced: string, connection table, feature‐based, and computer‐learned representations. Three of the most significant representations are simplified molecular‐input line‐entry system (SMILES), International Chemical Identifier (InChI), and the MDL molfile, of which SMILES was the first to successfully be used in conjunction with a variational autoencoder (VAE) to yield a continuous representation of molecules. This is noteworthy because a continuous representation allows for efficient navigation of the immensely large chemical space of possible molecules. Since 2018, when the first model of this type was published, considerable effort has been put into developing novel and improved methodologies. Most, if not all, researchers in the community make their work easily accessible on GitHub, though discussion of computation time and domain of applicability is often overlooked. Herein, we present questions for consideration in future work which we believe will make chemical VAEs even more accessible.This article is categorized under:
Data Science > Chemoinformatics
Synthesis and Structural Characterization of a Series of Homoleptic First‐Row Transition Metal Tris(alkynyl‐amidinates)
Authors: Wang Sida , Liebing Phil , Engelhardt Felix , Hilfert Liane , Busse Sabine , Goldhahn Rüdiger , Edelmann Frank T. 
Published: February 2022

AbstractA series of new homoleptic first‐row transition metal and yttrium tris(alkynylamidinate) complexes have been synthesized and fully characterized. The starting materials [c‐C3H5−C≡C−C(NR)2]Li⋅THF (1: R=iPr, 2: R=Cy; Cy=Cyclohexyl) were obtained in high yields by employing a modified literature procedure. In the course of this study, the unprecedented tetrameric, unsolvated lithium amidinate [Li{c‐C3H5−C≡C−C(NiPr)2}]4 (1 a) could be isolated and structurally characterized. In addition to the Li salts, two new potassium cyclopropylethinylamidinates, K[c‐C3H5−C≡C−C(NR)2]⋅THF (3: R=iPr, 4: R=Cy) were prepared by nucleophilic addition of potassium cyclopropylacetylide to N,N′‐di‐iso‐propylcarbodiimide or N,N′‐dicyclohexylcarbodiimide. The new homoleptic first‐row transition metal and yttrium complexes M[c‐C3H5−C≡C−C(NiPr)2]3 (M=Y (5), Cr (6), Fe (7)) and M[c‐C3H5−C≡C−C(NCy)2]3 (M=Y (8), Ti (9), V (10), Cr (11), Fe (12)) were found to be readily available by treatment of MCl3 precursors with 3 equiv. of the alkali metal cyclopropylethinylamidinates. An alternative synthetic route to the titanium(III) complex 9 was found in the reaction of trichloro(cyclopentadienyl)titanium(IV) and lithium amidinate 2 in a 1 : 3 molar ratio. Compounds 5–12 were fully characterized by the usual set of analytical and spectroscopic methods as well as single‐crystal X‐ray diffraction studies. All eight complexes represent unsolvated, homoleptic metal(III) tris(amidinates).
Metal Halide Exchange in Benzylborane NHC‐Adducts: The Effect of Backbone Alkylation in the N‐Heterocyclic Carbene
Authors: Wullschläger Daniela , Denker Lars , Frank René 
Published: February 2022

AbstractAmong other main group elements, the chemistry of boron has been stimulated by N‐heterocyclic carbenes (NHCs) as important ligands, the nature of which can significantly control the outcome of reactions. In four‐coordinate benzyl boranes of type (NHC)BH2CH2(o‐BrC6H4), we demonstrate this effect at the example of a lithiation silylation procedure. For NHC=IiPr lithiation of the arene ring by lithium‐bromide exchange with tBuLi ultimately leads to backbone substitution with proton rearrangement, as demonstrated by trapping with trimethylsilyl chloride. In contrast, such process is suppressed for NHC=IiPrMe, which undergoes lithiation and subsequent trimethyl‐silylation at the arene moiety.
Small‐amplitude homogenization of elastic plates via H‐measures
Authors: Antonić Nenad , Burazin Krešimir , Jankov Jelena 
Published: February 2022

AbstractSmall‐amplitude homogenization is a procedure for computing the first correction in the homogenization limit. By using H‐measures, we calculate the first correction in the small‐amplitude homogenization limit of a non‐periodic sequence of tensors describing material properties in the Kirchhoff‐Love model for pure bending of a thin solid symmetric plate under a transverse load.