bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular Release Associated with Interfacial pH Change Stimulated by a Small Electrical Potential Applied
Authors: Bellare Madhura , Kadambar Vasantha Krishna , Bollella Paolo , Katz Evgeny , Melman Artem 
Published: November 2019

AbstractElectrochemically stimulated molecular release from a modified electrode surface has been studied. The system was based on a buckypaper electrode modified with a molecular layer, which included a linker with a hydrolyzable phenolic ester bond connecting a fluorescent dye to the electrode surface, and with bilirubin oxidase catalyzing O2 reduction. The O2 reduction resulted in the local pH increase, which resulted in hydrolytic cleavage of the linker and release of the dye. The source of electrons for the reduction process can be electronic (potentiostat) or chemical (NADH). The potential applied on the modified electrode (0 V vs. Ag/AgCl) or generated in situ in the presence of NADH was very small, thus allowing the electrochemical process without complications of any side reaction. While the fluorescent dye released from the electrode represents a convenient model, various (bio)molecular species (e. g., drugs) can be released in the similar process. The designed signal‐controlled release system represents a general platform for various (bio)molecular delivering processes.
Non‐covalent Interactions and Charge Transfer between Propene and Neutral Yttrium‐Doped and Pure Gold Clusters
Authors: Barabás Júlia , Vanbuel Jan , Ferrari Piero , Janssens Ewald , Höltzl Tibor 
Published: November 2019

AbstractThe dopant and size‐dependent propene adsorption on neutral gold (Aun) and yttrium‐doped gold (Aun−1Y) clusters in then=5–15 size range are investigated, combining mass spectrometry and gas phase reactions in a low‐pressure collision cell and density functional theory calculations. The adsorption energies, extracted from the experimental data using an RRKM analysis, show a similar size dependence as the quantum chemical results and are in the range of ≈0.6–1.2 eV. Yttrium doping significantly alters the propene adsorption energies forn=5, 12 and 13. Chemical bonding and energy decomposition analysis showed that there is no covalent bond between the cluster and propene, and that charge transfer and other non‐covalent interactions are dominant. The natural charges, Wiberg bond indices, and the importance of charge transfer all support an electron donation/back‐donation mechanism for the adsorption. Yttrium plays a significant role not only in the propene binding energy, but also in the chemical bonding in the cluster‐propene adduct. Propene preferentially binds to yttrium in small clusters (n<10), and to a gold atom at larger sizes. Besides charge transfer, relaxation also plays an important role, illustrating the non‐local effect of the yttrium dopant. It is shown that the frontier molecular orbitals of the clusters determine the chemical bonding, in line with the molecular‐like electronic structure of metal clusters.
Hatted 1T/2H‐Phase MoS2 on Ni3S2 Nanorods for Efficient Overall Water Splitting in Alkaline Media
Authors: Zhao Yang , Wei Shizhong , Wang Feihong , Xu Liujie , Liu Yong , Lin Junpin , Pan Kunming , Pang Huan 
Published: November 2019

AbstractA new hatted 1T/2H‐phase MoS2 on Ni3S2 nanorods, as a bifunctional electrocatalyst for overall water splitting in alkaline media, is prepared through a simple one‐pot hydrothermal synthesis. The hat‐rod structure is composed mainly of Ni3S2, with 1T/2H‐MoS2 adhered to the top of the growth. Aqueous ammonia plays an important role in forming the 1T‐phase MoS2 by twisting the 2H‐phase transition and expanding the interlayer spacing through the intercalation of NH3/NH4+. Owing to the special “hat‐like” structure, the electrons conduct easily from Ni foam along Ni3S2 to MoS2, and the catalyst particles maintain sufficient contact with the electrolyte, with gaseous molecules produced by water splitting easily removed from the surface of the catalyst. Thus, the electrocatalytic performance is enhanced, with an overpotential of 73 mV, a Tafel slope of 79 mV dec−1, and excellent stability, and the OER demonstrates an overpotential of 190 mV and Tafel slope of 166 mV dec−1.
Kinetically Controlled, Highly Chemoselective Acylation of Functionalized Grignard Reagents with Amides by N−C Cleavage
Authors: Li Guangchen , Szostak Michal 
Published: November 2019

AbstractThe direct transition‐metal‐free acylation of amides with functionalized Grignard reagents by highly chemoselective N−C cleavage under kinetic control has been accomplished. The method offers rapid and convergent access to functionalized biaryl ketones through transient tetrahedral intermediates. The direct access to functionalized Grignard reagents by in situ halogen–magnesium exchange promoted by the versatile turbo‐Grignard reagent (iPrMgCl⋅LiCl) permits excellent substrate scope with respect to both the amide and Grignard coupling partners. These reactions enable facile, operationally simple and chemoselective access to tetrahedral intermediates from amides under significantly milder conditions than chelation‐controlled intermediates. This novel direct two‐component coupling sets the stage for using amides as acylating reagents in an alternative paradigm to the metal‐chelated approach, acyl metals and Weinreb amides.
A DNA Switch for Detecting Single Nucleotide Polymorphism within a Long DNA Sequence Under Denaturing Conditions
Authors: Zhang Wenqing , Li Jiuxing , Salena Bruno , Li Yingfu 
Published: November 2019

AbstractInvited for the cover of this issue is the group of Yingfu Li at McMaster University. The image depicts a molecular switch for ultra‐specific detection of DNA utilizing a guanine‐quadruplex (up‐right structure) resistant to denaturation by urea (ball‐and‐stick structures). Read the full text of the article at 10.1002/chem.201903536.
Cambiarenes: Single‐Step Synthesis and Selective Zwitterion Binding of a Clip‐Shaped Macrocycle with a Redox‐Active Core
Authors: Petersen Riley J. , Rozeboom Brett J. , Oburn Shalisa M. , Blythe Nolan J. , Rathje Tanner L. , Luna Javier A. , Kibby Steven K. , O'Brien Emily A. , Rohr Kayleigh G. , Carpenter Joshua R. , Sanders Taylor L. , Johnson Andrew M. , Hutchins Kristin M. , Shaw Scott K. , MacGillivray Leonard R. , Wackerly Jay Wm. 
Published: November 2019

AbstractA novel macrocyclic host molecule was synthesized that forms in a single step from commercially available starting materials. The core of the macrocycle backbone possesses two quinone rings and, thus, it is redox‐active. Host–guest binding involving the clip‐shaped cavity indicates selective binding of pyridine N‐oxides based on the electron density of and steric bulk around the anionic oxygen.
On the Singular Set of Free Interface in an Optimal Partition Problem
Authors: Alper Onur 
Published: November 2019

AbstractWe study the singular set of free interface in an optimal partition problem for the Dirichlet eigenvalues. We prove that its upper (n − 2)‐dimensional Minkowski content, and consequently its (n − 2)‐dimensional Hausdorff measure, are locally finite. We also show that the singular set is countably (n − 2)‐rectifiable; namely, it can be covered by countably many C1‐manifolds of dimension (n − 2), up to a set of (n − 2)‐dimensional Hausdorff measure zero. Our results hold for optimal partitions on Riemannian manifolds and harmonic maps into homogeneous trees as well. © 2019 Wiley Periodicals, Inc.
Investigation of 4f‐Related Electronic Transitions of Rare‐Earth Doped ZnO Luminescent Materials: Insights from First‐Principles Calculations
Authors: He Lingjun , Meng Junling , Feng Jing , Yao Fen , Zhang Lifang , Zhang Zhixiang , Liu Xiaojuan , Zhang Hongjie 
Published: November 2019

AbstractRare‐earth (RE) doped zinc oxides (ZnO) are regarded as promising materials for application in versatile color‐tuned devices. However, the understanding of underlying luminescence mechanism and the rule of 4 f‐related electronic transition is still limited, which is full of significance for the exploration of advanced RE‐based ZnO phosphors. Thus, a series of ZnO : RE (RE=Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb) phosphors have been investigated by means of first‐principles calculations. Meanwhile, we also consider the effect of native defects (VO, VZn) on the luminescence of ZnO : RE phosphors. Accordingly, four types of electric‐dipole allowed transition processes are figured out in ZnO : RE family. Additionally, we manifest that the VO can further improve the luminescent performance of ZnO : RE phosphors, and give insightful guidance to design desired RE‐based ZnO materials with excellent luminescence.
Update on metabolism of abemaciclib: In silico, in vitro, and in vivo metabolite identification and characterization using high resolution mass spectrometry
Authors: Thakkar Disha , Kate Abhijeet S. 
Published: November 2019

AbstractAbemaciclib was approved by the US Food and Drug Administration in 2015 as an advanced treatment for metastatic breast cancer. Identification and characterization of limited numbers of abemaciclib metabolites have been reported in the literature. Therefore, the current study focused on the investigation of the in vitro and in vivo metabolic fate of abemaciclib using high resolution mass spectrometry. Initially, a vulnerable site of metabolism was predicted by the Xenosite web predictor tool. Later, in vitro metabolites were identified from pooled rat liver microsomes, rat S9 fractions, and human liver microsomes. Finally, in vivo metabolites have been detected in plasma, urine, and feces matrix of male Sprague–Dawley rats. A total of 12 putative metabolites (11 phase I and 1 phase II) of abemaciclib and their metabolic pathways were proposed by considering accurate mass, mass fragmentation pattern, nitrogen rule, and ring double bonds of the detected metabolites. Abemaciclib was metabolized via hydroxylation, N‐oxidation, N‐dealkylation, oxidative deamination followed by reduction and sulfate conjugation. In the human liver microsomes, maximum numbers of metabolites (11 metabolites) were observed, from which M7, M8, M9, and M11 were human specific.
Phylogeography and population genetics of pine butterflies: Sky islands increase genetic divergence
Authors: Halbritter Dale A. , Storer Caroline G. , Kawahara Akito Y. , Daniels Jaret C. 
Published: November 2019

AbstractThe sky islands of southeastern Arizona (AZ) mark a major transition zone between tropical and temperate biota and are considered a neglected biodiversity hotspot. Dispersal ability and host plant specificity are thought to impact the history and diversity of insect populations across the sky islands. We aimed to investigate the population structure and phylogeography of two pine‐feeding pierid butterflies, the pine white (Neophasia menapia) and the Mexican pine white (Neophasia terlooii), restricted to these “islands” at this transition zone. Given their dependence on pines as the larval hosts, we hypothesized that habitat connectivity affects population structure and is at least in part responsible for their allopatry. We sampled DNA from freshly collected butterflies from 17 sites in the sky islands and adjacent high‐elevation habitats and sequenced these samples using ddRADSeq. Up to 15,399 SNPs were discovered and analyzed in population genetic and phylogenetic contexts with Stacks and pyRAD pipelines. Low genetic differentiation in N. menapia suggests that it is panmictic. Conversely, there is strong evidence for population structure within N. terlooii. Each sky island likely contains a population of N. terlooii, and clustering is hierarchical, with populations on proximal mountains being more related to each other. The N. menapia habitat, which is largely contiguous, facilitates panmixia, while the N. terlooii habitat, restricted to the higher elevations on each sky island, creates distinct population structure. Phylogenetic results corroborate those from population genetic analyses. The historical climate‐driven fluxes in forest habitat connectivity have implications for understanding the biodiversity of fragmented habitats.
Reduced Graphene Oxide/Pt Nanoparticles/Zn‐MOF‐74 Nanomaterial for a Glucose Biosensor Construction
Authors: Uzak Didem , Atiroğlu Atheer , Atiroğlu Vesen , Çakıroğlu Bekir , Özacar Mahmut 
Published: November 2019

AbstractIn this study, a new glucose biosensor was fabricated by immobilizing glucose oxidase (GOx) on platinum nanoparticles (Pt NPs) decorated reduced graphene oxide (rGO)/Zn‐MOF‐74 hybrid nanomaterial. Herein, the biosensor fused the advantages of rGO with those of porous Zn‐MOF and conductive Pt NPs. This has not only enlarged the surface area and porosity for the efficient GOx immobilization and faster mass transport, but also provided favorable electrochemical features such as high current density, remarkable electron mobility through metal nanoparticles, and improved electron transfer between the components. The GOx‐rGO/Pt NPs@Zn‐MOF‐74 coated electrode displayed a linear measurement range for glucose from 0.006 to 6 mM, with a detection limit of 1.8 μM (S/N: 3) and sensitivity of 64.51 μA mM−1 cm−2. The amperometric response of the enzyme biosensor demonstrated the typical behavior of Michaelis‐Menten kinetics. The obtained satisfying sensitivity and measurement range enabled fast and accurate glucose measurement in cherry juice using the fabricated biosensor. The water‐stable Zn‐MOF‐74 demonstrated higher enzyme loading capacity and can be potent supporting material for biosensor construction.
Functional exploration of free and encapsulated probiotic bacteria in yogurt and simulated gastrointestinal conditions
Authors: Afzaal Muhammad , Khan Azmat Ullah , Saeed Farhan , Ahmed Aftab , Ahmad Muhammad Haseeb , Maan Abid Aslam , Tufail Tabussam , Anjum Faqir Muhammad , Hussain Shahzad 
Published: November 2019

AbstractThe core objective of the current study was to evaluate the effect of microencapsulation on the viability and stability of probiotic bacteria in yogurt and simulated gastrointestinal conditions. For this purpose, probiotic bacteria were encapsulated with sodium alginate and carrageenan by encapsulator. Yogurt was prepared with the incorporation of free and encapsulated probiotic bacteria and was analyzed for physicochemical, microbiological, and sensorial attributes. Encapsulation and storage exhibited a significant (p < .05) effect on different parameters of yogurt. An increasing trend in syneresis and acidity while a decreasing trend in viscosity, pH, viability, and stability were observed. The value of syneresis increased from 2.27 ± 0.17 to 2.9 ± 0.14 and acidity from 0.48 ± 0.04 to 0.64 ± 0.01 during 4 weeks of storage. The value of viscosity decreased from 3.68 ± 0.21 to 2.42 ± 0.09 and pH from 4.88 ± 0.31to 4.43 ± 0.36 during 28 days of storage. Unencapsulated (free) cells exhibited poor survival. The viable cell count of probiotic bacteria in the free‐state in yogurt was 9.97 logs CFU/ml at zero‐day that decreased to 6.12 log CFU/ml after 28 days. However, encapsulation improved the viability of the probiotics in the prepared yogurt and GIT. The cell count of probiotics encapsulated with sodium alginate and carrageenan was 9.91 logs CFU/ml and 9.89 logs CFU/ml, respectively, at zero‐day that decreased to 8.74 logs CFU/ml and 8.39 log CFU/ml, respectively. Free cells (unencapsulated) showed very poor survival. Similarly, during in vitro gastrointestinal assay, the survival rate of encapsulated probiotic bacteria in simulated gastric solution and intestinal solutions was higher than that of free cells. In the case of encapsulated bacteria, only 3 logs while for free cells, 7 log reduction was recorded. Sodium alginate microcapsules exhibited better release profile than carrageenan. Conclusively, microencapsulation improved the survival of probiotic bacteria in carrier food as well as in simulated gastrointestinal condition.
Computer‐aided diagnosis of retinal diseases using multidomain feature fusion
Authors: Keerthiveena B. , Esakkirajan S. , Selvakumar K. , Yogesh T. 
Published: November 2019

AbstractIn this article, an attempt is made to combine both transform and spatial domain features to increase the accuracy, sensitivity, and specificity for the classification of retinal diseases. Papilloedema, macular edema, glaucoma, diabetic retinopathy (DR), and central retinal vein occlusion (CRVO) are the leading cause of blindness in humans. To identify these diseases in a mass screening process, it consumes intense labor and time. In this proposed work, an automated computer aided algorithm is developed to classify the normal from the abnormal (Papilledema, macular edema, glaucoma, DR, and CRVO) images. For any classification task, an increase in data size, number of classes, and dimension of the feature space affect the performance of any classifier. A single classifier is generally unable to handle the wide variability and scalability of the data in any problem. In the proposed algorithm, the feature fusion technique is employed to reduce the input data to the classifier. The features are extracted from wavelet packet transform (WPT) and intensity hue saturation (IHS). A support vector machine (SVM)‐based learning algorithm is used to train the classifier using the extracted features. The proposed method yields better results than the existing classifier fusion method with an overall accuracy, sensitivity, specificity, positive prediction value (PPV), negative prediction value (NPV), and area under ROC curve (AUC) of 96.3%, 95.8%, 97.8%, 96.4%,98.1%, and 0.971 respectively.
Phase‐sensitive fluorescence detector for parathyroid glands during thyroidectomy: A preliminary report
Authors: Kim Yikeun , Kim Sung Won , Lee Kang Dae , Ahn Yeh‐Chan 
Published: November 2019

AbstractDespite advances in medical technology, the parathyroid glands are still damaged during thyroid surgery. Our previous studies exploring methods for locating the parathyroid glands using autofluorescence have limitations, such as turning off the surgical light or requiring additional matching between the autofluorescence image and real‐surgical field‐of‐view. We developed a probe‐type parathyroid autofluorescence detector using a phase‐sensitive process and optical filtering to overcome these limitations. A preliminary clinical trial was performed on eight parathyroid glands in four patients. The normalized mean signal of the normal parathyroid glands was 332% stronger than that of the thyroid, and 384%, 459% and 286% stronger than the signal of the muscle, trachea and fat, respectively. Additionally, the device also detected fluorescence from indocyanine green.
Integrated transcriptomic and proteomic analyses of the tissues from the digestive gland of Chlamys farreri following cadmium exposure
Authors: Zhang Hui , Zhai Yuxiu 
Published: November 2019

AbstractObjectivesCadmium causes the pollution of marine habitat and Chlamys farreri is an effective concentrator of heavy metals, the aim of this study was to study the response mechanism of C. farreri to cadmium stress at transcriptomic and proteomic levels.MethodsTranscriptomic analysis based on RNA‐sequencing and proteomic analysis based on isobaric tags for relative and absolute quantitation were performed to reveal the molecular response of C. farreri to different concentrations of cadmium (0.1, 0.3, and 1 mg/L). In addition, a protein‐protein interaction (PPI) network was constructed based on the Cytoscape tool to identify hub proteins related to the response of C. farreri to cadmium stress.ResultsA total of 24 190 unigenes from 58 683 candidates were annotated in known databases. The numbers of the differentially expressed unigenes (DEGs) was different among the three cadmium‐treated groups compared with the control group. DEGs were involved in many pathways such as ABC transporters, protein processing in endoplasmic reticulum and endocytosis. A total of 660 proteins were identified, and differentially expressed proteins (DEPs) among different groups were determined. The overlapping DEGs and DEPs were associated with cadmium response. The upregulated unigene0002618 and downregulated unigene0000904 may be more important for the response of C. farreri to cadmium stress. Unigene0009750 was the hub protein in the PPI network with the highest degree of 20.ConclusionsOur transcriptomic and proteomic analyses elucidated the molecular response of C. farreri to cadmium stress.
Mining TCGA database for screening and identification of hub genes in kidney renal clear cell carcinoma microenvironment
Authors: Li Song , Xu Weibo 
Published: November 2019

AbstractTo evaluate the diagnosis and prognosis of the tumor microenvironment (immunization and stromal cells) in kidney renal clear cell carcinoma (KIRC), KIRC cases selected from The Cancer Genome Atlas database were divided into two groups according to the ESTIMATE algorithm‐derived immune scores. Our data suggested that the Von Hippel‐Lindau mutations and pathologic grades are associated with immune scores. Importat ntly, we identified 173 differential expression genes (DEGs) associated with prognosis in patients with KIRC. Consequently, Gene Ontology functional enrichment and Kyoto Encyclopedia of Genes and Genomes pathway analyses were performed on these DEGs, which included immune response, defense response, intrinsic to the plasma membrane, positive regulation of immune system process, and cytokine binding. Next, the protein‐protein interaction network of DEGs and the most significant module was constructed. Five hub genes were identified and analyzed using biological analysis. The survival analysis of the hub genes showed that KIRC patients with high gene expression of C2, MXRA8, TNFSF13B, and X‐linked inhibitor of apoptosis protein‐associated factor 1 (XAF1) had worse overall survival, and MXRA8, TNFSF13B, and XAF1 alteration were significantly associated with disease‐free survival (DFS). In addition, high gene expression of XAF1 alteration showed better DFS. Conclusion: we identified a list of microenvironment‐related genes that are useful for understanding the molecular mechanisms and prognosis of KIRC.
Association of single‐nucleotide polymorphisms in TLR4 gene and gene–environment interaction with primary open angle glaucoma in a Chinese northern population
Authors: Liu Huijuan , Qi Shixin , He Wei , Chang Cuirong , Chen Yanhui , Yu Jianguo 
Published: November 2019

AbstractBackgroundThe present study aimed to investigate the association of several single nucleotide polymorphisms (SNPs) within the Toll‐like receptor 4 (TLR4) gene and additional gene–environment interaction with primary open angle glaucoma (POAG) risk.MethodsTests for Hardy–Weinberg equilibrium in controls and haplotype analysis were performed using SNPstats (https://www.snpstats.net). Generalized multifactor dimensionality reduction (GMDR) was performed to test the interaction effects among four SNPs within the TLR4 gene and environmental factors. Logistic regression was performed to calculate the odds ratios (ORs) (95% confidence interval [CI]) for association between four SNPs within the TLR4 gene and POAG risk.ResultsThe POAG risk was significantly higher in carriers with the T allele of rs4986791 and the T allele of rs2149356 within the TLR4 gene than in those with the wild‐type genotype, adjusted ORs (95% CI) were 1.65 (1.23–2.12) and 1.70 (1.16–2.31). The GMDR model suggested a significant two‐locus model (p = 0.0010) involving rs2149356 and alcohol drinking. Alcohol drinkers with the rs2149356‐GT+TT genotype within the TLR4 gene have the highest POAG risk compared to never alcohol drinkers with the rs2149356‐GG genotype (OR = 2.62; 95% CI = 1.48–3.78) after covariates adjustment. However, the study did not find a significant any‐locus model involving SNP and smoking. In all samples, the haplotype rs2149356‐G‐rs7873784‐C was observed most frequently in two groups (47.47% and 48.21% for the POAG patients and controls, respectively). The results also indicated that no significant haplotype was associated with POAG risk.ConclusionsThe minor alleles of rs4986791 and rs2149356 within the TLR4 gene, as well as interaction between rs2149356 and alcohol drinking, were associated with an increased POAG risk.