bluuebunny/crossref_metadata_2025_split huggingface dataset:
Static Scanning Tunneling Microscopy Images Reveal the Mechanism of Supramolecular Polymerization of an Oligopyridine on Graphite
Authors: Goll Felix D. , Taubmann Gerhard , Ziener Ulrich 
Published: February 2022

AbstractSupramolecular polymerization of a donor–acceptor bisterpyridine (BTP) equipped with an electron‐rich carbazole unit is observed by scanning tunneling microscopy (STM) at the highly oriented pyrolytic graphite (HOPG)|solution interface. It is shown that two‐dimensional crystals of supramolecular (co)polymers are formed by chain growth polymerization, which in turn can be described by copolymerization statistics. From concentration‐dependent measurements, derived copolymerization parameters and DFT calculations, a mechanism for self‐assembly is developed that suggests a kinetically driven polymerization process in combination with thermodynamically controlled crystallization.
Trapping‐Enrichment Multi‐dimensional Liquid Chromatography with On‐Line Deuterated Solvent Exchange for Streamlined Structure Elucidation at the Microgram Scale
Authors: Ahmad Imad A. Haidar , Losacco Gioacchino Luca , Shchurik Vladimir , Wang Xiao , Cohen Ryan D. , Herron Alastair N. , Aiken Sheenagh , Fiorito Daniele , Wang Heather , Reibarkh Mikhail , Nowak Timothy , Makarov Alexey A. , Stoll Dwight R. , Guillarme Davy , Mangion Ian , Aggarwal Varinder K. , Yu Jin‐Quan , Regalado Erik L. 
Published: February 2022

AbstractAt the forefront of chemistry and biology research, development timelines are fast‐paced and large quantities of pure targets are rarely available. Herein, we introduce a new framework, which is built upon an automated, online trapping‐enrichment multi‐dimensional liquid chromatography platform (TE‐Dt‐mDLC) that enables: 1) highly efficient separation of complex mixtures in a first dimension (1D‐UV); 2) automated peak trapping‐enrichment and buffer removal achieved through a sequence of H2O and D2O washes using an independent pump setup; and 3) a second dimension separation (2D‐UV‐MS) with fully deuterated mobile phases and fraction collection to minimize protic residues for immediate NMR analysis while bypassing tedious drying processes and minimizing analyte degradation. Diverse examples of target isolation and characterization from organic synthesis and natural product chemistry laboratories are illustrated, demonstrating recoveries above 90 % using as little as a few micrograms of material.
Incorporation of silver nanoparticles on Cu‐BTC metal–organic framework under the influence of reaction conditions and investigation of their antibacterial activity
Authors: Soltani Sajjad , Akhbari Kamran , Phuruangrat Anukorn 
Published: February 2022

AbstractIn this work, silver nanoparticles were loaded on Cu‐BTC metal–organic framework (MOF) by chemical reduction method in the presence of NaBH4. Characterization of structures was performed by FT‐IR, XRD, SEM, TEM, ICP‐OES, N2 adsorption–desorption isotherm, and TGA techniques. Changes in the reaction conditions, especially the used solvent, in the synthesis of the compounds were investigated, and it was found that the amount of silver loaded, size, distribution, and morphology of the particles depended on it. Silver loading values of 1.76%–2% were calculated. The sample synthesized in a mixture of water and methanol (AC2) showed the highest amount of load with uniform and narrow distribution of about 20 nm for silver nanoparticles. The compounds' bactericidal potency was tested by agar well diffusion and broth dilution methods against Gram‐negative and Gram‐positive microorganisms. Silver loading amount, type of metal, solubility, particle size, and porosity were the factors influencing antibacterial activity. The physicochemical properties created in AC2 led to its best antibacterial performance.
Complete mitochondrial genome of Idea leuconoe (Lepidoptera: Danaidae) and related phylogenetic analyses
Authors: Wang Jing , Xin Tianrong , Li Zhenzhen , Zhang Xiaojing , Zou Zhiwen , Xia Bin 
Published: February 2022

AbstractIn the present study, we first sequenced and determined the complete mitochondrial genome (mitogenome) of the giant Danaidae butterfly, Idea leuconoe (Lepidoptera: Danaidae). The mitogenome was a typical closed, circular, double‐stranded DNA molecule of 15,278 bp length (GenBank accession number: KR815449), similar to the metazoan mitogenomes containing 37 genes and one A + T‐rich region. All the protein‐coding genes (PCGs) were initiated with a typical ATN codon. Seven genes (COII, ATP6, COIII, nad4, nad4L, cytb, and nad1) adopted the standard ATG start codon, but the remaining six genes were initiated with ATA. All the 13 PCGs harbored complete termination codons (TAA). The overlap nucleotides ATGATAA were conserved for the ATP8/ATP6 gene. The largest intergenic spacer was located between trnGln and nad2, a common finding in Lepidoptera butterflies. All the transfer RNA genes in the I. leuconoe mitogenome could be folded into typical clover‐leaf secondary structures, except for trnSer (AGN) that lacked a dihydrouridine arm. The control region with 94.8% A + T content was 444 bp in length and located between rrnS and trnMet. Finally, the phylogenetic relationships obtained using the maximum likelihood and Bayesian methods confirmed two well‐supported phylogenetic trees of Danaidae, Papilionidae, and Nymphalidae from the order Lepidoptera, which were consistent with the traditional morphological classification. Results provided additional information for butterfly phylogenetic analysis and insights into the evolution of genomes.
Microwave‐assisted N‐alkylation of amines with alcohols catalyzed by MnCl2: Anticancer, docking, and DFT studies
Authors: Kumar K. Yogesh , Kumar C. B. Pradeep , Prasad K. N. N. , Jeon Byong‐Hun , Alsalme Ali , Prashanth M. K. 
Published: February 2022

AbstractA new protocol for the N‐alkylation of amines with alcohols for the synthesis of tertiary amines in the presence of MnCl2 as a catalyst, under microwave conditions, is described. The advantages of this protocol include stable reaction profiles, a wide substrate variety, excellent yields, low cost, high yields, and easy workup conditions. The anticancer efficacy of all the synthesized compounds was tested in vitro against various cancer cell lines, such as MCF‐7, MDA‐MB‐231 (human breast), HT‐29, HCT 116 (colon cancer), A549 (human lung carcinoma), and Vero cells. Among the screened compounds, 3e, 3h, and 3i demonstrated potent anticancer activity, with compound 3h surpassing the reference drug cisplatin against A549, MCF7, MDA‐MB‐231, and HCT116 cancer cells. The introduction of an electron‐withdrawing group on the phenyl ring resulted in increased anticancer activity. The most potent compounds, 3e, 3h, and 3i, were tested against VEGFR‐2, HER2, and EGFR in multikinase inhibition assays, with compounds 3h and 3i showing improved potency against the HER2 kinase. The compounds formed two H‐bonds with amino acids, indicating that they had a high affinity for the target HER2 kinase (PDB ID: 3RCD), according to the docking analysis. The absorption, distribution, metabolism, excretion, and toxicity properties of the optimized analogs were also assessed in vitro, enabling the discovery of promising anticancer agents. Finally, the B3LYP level was used to measure density functional theory geometry optimization and the related quantum parameters for the active compounds.
The whole‐brain voxel‐based morphometry study in early stage of T2DM patients
Authors: He Yana , Li Liang , Liu Jihua 
Published: February 2022

AbstractAimThis study aimed to investigate the alterations in whole‐brain gray matter density in early stage type 2 diabetes mellitus (T2DM) patients with cognitive impairment using magnetic resonance imaging.MethodsThirty‐six cases of early stage T2DM patients with cognitive impairment (T2DM‐CI), 34 cases of early stage T2DM patients without cognitive impairment (T2DM) and 30 cases of healthy controls (HC) were enrolled. Montreal Cognitive Assessment (MoCA) and Mini‐Mental State Examination (MMSE) scores were used to identify the cognitive impairment. The whole‐brain gray matter density was analyzed using 3D‐T1 BRAVO imaging, using the voxel‐based morphometry method on T1 structure imaging of two groups.ResultsThe correlation analysis of total gray matter density with MMSE and MoCA scores in the T2DM‐CI group was performed. There were no significant differences in MMSE and MoCA scores between the HC and T2DM groups. However, the MMSE and MoCA scores in the T2DM‐CI group were significantly reduced compared with the T2DM group. There were no significant differences in age, gender, education, body mass index (BMI) or blood pressure among the three groups. Voxel‐based morphometry (VBM) results showed that the density of left triangle part of inferior frontal gyrus, orbital part of inferior frontal gyrus and opercular part of inferior frontal gyrus and left insula in the T2DM‐CI group decreased compared with the T2DM group. Correlation analysis results showed that there was a significant positive correlation between total gray matter density and scores of MMSE and MoCA scores in the T2DM‐CI group.ConclusionIn conclusion, total gray matter density is positively correlated with the scores of MMSE and MoCA in T2DM patients, which may be an early sign of cognitive impairment in patients with T2DM.
Neuropsychological deficits in patients with cognitive complaints after COVID‐19
Authors: García‐Sánchez Carmen , Calabria Marco , Grunden Nicholas , Pons Catalina , Arroyo Juan Antonio , Gómez‐Anson Beatriz , Lleó Alberto , Alcolea Daniel , Belvís Roberto , Morollón Noemí , Mur Isabel , Pomar Virginia , Domingo Pere 
Published: February 2022

AbstractBackgroundWhile much of the scientific focus thus far has been on cognitive sequelae in patients with severe COVID‐19, subjective cognitive complaints are being reported across the spectrum of disease severity, with recent studies beginning to corroborate patients’ perceived deficits. In response to this, the aims of this study were to (1) explore the frequency of impaired performance across cognitive domains in post‐COVID patients with subjective complaints and (2) uncover whether impairment existed within a single domain or across multiple.MethodsSixty‐three patients with subjective cognitive complaints post‐COVID were assessed with a comprehensive protocol consisting of various neuropsychological tests and mood measures. Cognitive test performance was transformed into T scores and classified based on recommended guidelines. After performing a principal component analysis to define cognitive domain factors, distributions of test scores within and across domains were analyzed.ResultsResults revealed pervasive impact on attention abilities, both as the singularly affected domain (19% of single‐domain impairment) as well as coupled with decreased performance in executive functions, learning, and long‐term memory. These salient attentional and associated executive deficits were largely unrelated to clinical factors such as hospitalization, disease duration, biomarkers, or affective measures.DiscussionThese findings stress the importance of comprehensive evaluation and intervention to address cognitive sequelae in post‐COVID patients of varying disease courses, not just those who were hospitalized or experienced severe symptoms. Future studies should investigate to what extent these cognitive abilities are recuperated over time as well as employ neuroimaging techniques to uncover underlying mechanisms of neural damage.
From negative to positive sustainability performance measurement and assessment? A qualitative inquiry drawing on framing effects theory
Authors: Kühnen Michael , Silva Samanthi , Hahn Rüdiger 
Published: February 2022

AbstractCurrent approaches to sustainability performance primarily capture the reduction of negative impacts, but are rather silent about creating positive sustainability performance (PSP). This paper draws on framing effects theory to argue why interviewees in our abductive single case study of the life cycle of a laundry detergent struggled to identify PSP. Based on the theory and our findings, we argue that negative sustainability performance is a “sticky” frame in individual perception, and propose a research agenda for PSP that discusses three research routes and key determinants (i.e., systemic mindsets, collective goals and collaboration, and a balanced view for sustainable value) to explain how the dominant negative frames can be overcome to advance PSP. This study contributes to the sustainability management and performance literature by illuminating a current blind spot (PSP) and how the dominant negative frame can be overcome.
Are we starting to ‘think family’? evidence from a case file audit of parents and children supported by mental health, addictions and children's services
Authors: McCartan Claire , Davidson Gavin , Donaghy Mary , Grant Anne , Bunting Lisa , Devaney John , Duffy Joe 
Published: February 2022

Key Practitioner Messages

Cases are complex and families can feel overwhelmed by the number of agencies and referrals involved.
Systemic, family‐focused practice can lead to improved outcomes; this should be consistent across mental health, addictions and children's services.
Efforts to promote interagency collaboration include: clear job descriptions; co‐locating services; home visits; interprofessional education; and joint training. Joint decision‐making can help acknowledge and value everyone's role and contribution.
Better recording and sharing of data can support informed, complex decision‐making and optimise support services.
Avoidance of surgery for head and neck infantile myofibromatosis using imatinib monotherapy
Authors: Pattisapu Prasanth , Wenger Tara L. , Dahl John P. , Bly Randall A. , Bonilla‐Velez Juliana , Wu Natalie , Hall Anurekha , Rudzinski Erin R. , Perkins Jonathan A. 
Published: February 2022

AbstractDescribe a novel use for a kinase inhibitor, imatinib, in young children with a known activated somatic mutation in PDGFR‐beta. Two patients with infantile myofibromatosis treated with imatinib. Case description of evaluation, diagnosis and treatment decisions for infantile myfibromatosis of the head and neck. Description of medical therapy for infantile myofibromatosis in these patients. For function threatening myofibromas of a known genotype, in infants, targeted medical therapy is a treatment option.
Dielectric and Magnetic Relaxations Exhibited in a 2D Parallel Interpenetrating Frustrated Star Net
Authors: Ji Cui‐Xian , Sun Ying‐Xi , Ma Shuai , Zhao Jiong‐Peng , Liu Fu‐Chen 
Published: February 2022

AbstractConstructing multiple functional geometric frustration magnets is a hot topic in solid state chemistry and material science. Herein, a two‐dimensional (2D) parallel interpenetrating “star” net complex [HDMPDA][Fe6(μ3‐O)2(μ‐O2CH)15] (1) was obtained successfully with HDMPDA (DMPDA=N, N’‐dimethyl‐1,3‐propanediamine) as charge balancer. The dipole reorientation of the rotator [HDMPDA]+ in the complex brings a structure transition which leads dielectric relaxation close to room temperature. Despite strong antiferromagnetic coupling existing between ions in the net, long‐range order temperature TN of the complex is suppressed to 4.2 K by geometric frustration. Interestingly, below TN, a canted antiferromagnetic state, accompanied with slow magnetic relaxation, is detected due to the lack of enough magnetic coupling between 2D layers. Thus, 1 is a particular multifunctional magnetic frustration material containing two different types of relaxations.
Silver‐Promoted Radical Ring‐Opening/Pyridylation of Cyclobutanols with N‐Methoxypyridinium Salts
Authors: Chen Yu , Zhang Guang‐Yi , Guo Chan , Lan Ping , Banwell Martin G. , He Yu‐Tao 
Published: February 2022

AbstractThe silver‐promoted reaction of tertiary cyclobutanols with N‐methoxypyridinium salts enables the efficient synthesis of a range of C2‐substituted pyridines. The overall process likely occurs by ring‐opening (via β‐scission) of the cyclobutoxy radical to generate the corresponding γ‐keto alkyl radical that itself adds to the pyridinium salt. A wide range of tertiary cyclobutanols and N‐methoxypyridinium salts are compatible with the reaction conditions.
Strain‐Induced Ring Expansion Reactions of Calix[3]pyrrole‐Related Macrocycles
Authors: Inaba Yuya , Kakibayashi Yu , Ide Yuki , Pirillo Jenny , Hijikata Yuh , Yoneda Tomoki , Inokuma Yasuhide 
Published: February 2022

AbstractThe recent discovery of calix[3]pyrrole, a porphyrinogen‐like tripyrrolic macrocycle, has provided an unprecedented strain‐induced ring expansion reaction into calix[6]pyrrole. Here, we synthesized calix[n]furan[3‐n]pyrrole (n=1∼3) macrocycles to investigate the reaction scope and mechanism of the ring expansion. Single crystal X‐ray analysis and theoretical calculations revealed that macrocyclic ring strain increases as the number of inner NH sites increases. While calix[1]furan[2]pyrrole exhibited almost quantitative conversion into calix[2]furan[4]pyrrole within 5 minutes, less‐strained calix[2]furan[1]pyrrole and calix[3]furan were inert. However, N‐methylation of calix[2]furan[1]pyrrole induced a ring‐expansion reaction that enabled the isolation of a linear reaction intermediate. The mechanism analysis revealed that the ring expansion consists of regioselective ring cleavage and subsequent cyclodimerization. This reaction was further utilized for synthesis of calix[6]‐type macrocycles.
The Exception That Proves the Rule: How Sodium Chelation Can Alter the Charge‐Cell Binding Correlation of Fluorescein‐Based Multimodal Imaging Agents
Authors: Maspero Marco , Dallanoce Clelia , Wängler Björn , Wängler Carmen , Hübner Ralph 
Published: February 2022

AbstractIn the present study we describe and explain an aberrant behavior in terms of receptor binding profile of a fluorescein‐based multimodal imaging agent for gastrin releasing peptide receptor (GRPR) visualization by elucidating a chelating mechanism on sodium ions of its fluorescent dye moiety. This hypothesis is supported by both biological results and spectroscopic analyses of different fluorescein‐carrying conjugates and an equally charged set of analogous tartrazine‐based GRPR‐binding imaging agents. Fluorescein interacts with sodium which reduces the overall negative charge of the dye molecule by one. This reduction in apparent total net charge explains the exceptional behavior found for the fluorescein‐based multimodal bioconjugate in the context of the charge‐cell binding correlation hypothesis.
Chemistry‐Performance Relationships of Polymer Gel‐Electrolytes for Mg−S and Li−S Batteries: Influence of Network Cation Solvation Capacity on Polymer‐Polysulfide Interactions
Authors: Ford Hunter O. , He Peng , Schaefer Jennifer L. 
Published: February 2022

AbstractMetal‐sulfur batteries are a promising next‐generation energy storage technology, offering high theoretical energy densities with low cost and good sustainability. An active area of research is the development of electrolytes that address unwanted migration of sulfur and intermediate species known as polysulfides during operation of metal‐sulfur batteries, a phenomenon that leads to low energy efficiency and short life‐spans. A particular class of electrolytes, gel polymer electrolytes, are especially attractive for their ability to repel polysulfides on the basis of structure, electrostatics, and other polymer properties. Herein, within the context of magnesium‐ and lithium‐sulfur batteries, we investigate the impact of gel polymer electrolyte cation solvation capacity, a property related to network dielectric constant and chemistry, on sulfur/polysulfide‐polymer interactions, an understudied property‐performance relationship. Polymers with lower cation solvation capacity are found to permanently absorb less polysulfide active material, which increases sulfur utilization for Li−S batteries and significantly increases charge efficiency and life‐span for Li−S and Mg−S batteries.
Control of the extracellular matrix by hypoxic lymphatic endothelial cells: Impact on the progression of lymphedema?
Authors: Wilting Jörg , Felmerer Gunther , Becker Jürgen 
Published: February 2022

AbstractBackgroundInitial lymphatic vessels do not have a continuous basement membrane. Therefore, the ability of lymphatic endothelial cells (LECs) to produce extracellular matrix (ECM) has received little attention. Untreated lymphedema is a chronic disease that progresses to massive fibrosclerosis in advanced stages. Expansion of the intercellular space and fibrosclerosis cause hypoxia, which also affects the LECs.ResultsWe studied the expression of genes in human LECs in vitro by RNA sequencing, analyzed the effects of hypoxia (1% O2) vs. normoxia (21% O2), and focused on ECM genes. LECs express fibrillin‐1 and many typical components of a basement membrane such as type IV, VIII, and XVIII collagen, laminin β1, β2, and α4, perlecan, and fibronectin. Under hypoxia, we found significant upregulation of expression of genes controlling hydroxylation of procollagen (PLOD2, P4HA1), and also cross‐linking, bundling, and stabilization of collagen fibrils and fibers. Also striking was the highly significant downregulation of elastin expression, whereas fibulin‐5, which controls the assembly of tropoelastin monomers, was upregulated under hypoxia. In the dermis from genital lymphedema, we observed significant PLOD2 expression in initial lymphatics.ConclusionsOverall, hypoxia results in the picture of a dysregulated ECM production of LECs, which might be partly responsible for the progression of fibrosclerosis in lymphedema.
Environmental drivers of recruitment in a tropical fishery: Monsoonal effects and vulnerability to water abstraction
Authors: Crook David A. , Morrongiello John R. , King Alison J. , Adair Brendan J. , Grubert Mark A. , Roberts Brien H. , Douglas Michael M. , Saunders Thor M. 
Published: February 2022

AbstractFisheries and natural water resources across the world are under increasing pressure from human activity, including fishing and irrigated agriculture. There is an urgent need for information on the climatic/hydrologic drivers of fishery productivity that can be readily applied to management. We use a generalized linear mixed model framework of catch curve regression to resolve the key climatic/hydrological drivers of recruitment in Barramundi Lates calcarifer using biochronological (otolith aging) data collected from four river‐estuary systems in the Northern Territory, Australia. These models were then used to generate estimates of the year class strength (YCS) outcomes of different water abstraction scenarios (ranging from 10% to 40% abstraction per season/annum) for two of the rivers in low, moderate, and high discharge years. Barramundi YCS displayed strong interannual variation and was positively correlated with regional monsoon activity in all four rivers. River‐specific analyses identified strong relationships between YCS and several river‐specific hydrology variables, including wet and dry season discharge and flow duration. Water abstraction scenario models based on YCS–hydrology relationships predicted reductions of >30% in YCS in several cases, suggesting that increased water resource development in the future may pose risks for Barramundi recruitment and fishery productivity. Our study demonstrates the importance of the tropical monsoon as a driver of Barramundi recruitment and the potential for detrimental impacts of increased water abstraction on fishery productivity. The biochronological and statistical approaches we used have the potential to be broadly applied to inform policy and management of water resource and fisheries.