bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile synthesis, characterization, and ab‐initio DFT simulations of energy efficient NN′ dialkyl 1,4 benzene dicarboxamide monomers recovered from PET bottle waste
Authors: Teotia Meenu , Chauhan Mohit , Khan Aamir , Soni Rakesh K. 
Published: May 2020

AbstractAminolytic chemical recycling is performed for obtaining NN′ diethyl 1,4 benzene dicarboxamide, NN′ dibutyl 1,4 benzene dicarboxamide, and NN′ dihexyl 1,4 benzene dicarboxamide from Polyethylene terephthalate bottle waste. The compounds were characterized through Fourier transform Infrared spectroscopy, Raman spectroscopy, UV–Visible spectroscopy, 1H NMR, 13C NMR, mass spectrometry, and elemental analysis. Thermal properties were also analyzed with the help of thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Density Functional Theory (DFT) study has been performed at GGA‐BLYP (Becke's and Lee–Yang–Parr) functional using SZ basis set to investigate the vibrational frequencies and physical parameters. Experimental vibrational frequencies were found in good accord with the experimental values. Calorific values of the products have been determined using bomb calorimeter as per standard ASTM D240. The values have been correlated with increment of methylene units from NN′ diethyl BdCA to NN′ dihexyl BdCA using standard molar enthalpies of carbon and hydrogen. SEM and EDX analysis of the char residues after combustion has also been carried out to insight the effect of N‐alkyl chain length on calorific values. The calorific values of the recovered compounds are comparable to commercial solid fuels and the compounds may find potential applications in aerospace industry.
Spatially Resolved Transcriptomes—Next Generation Tools for Tissue Exploration
Authors: Asp Michaela , Bergenstråhle Joseph , Lundeberg Joakim 
Published: May 2020

AbstractRecent advances in spatially resolved transcriptomics have greatly expanded the knowledge of complex multicellular biological systems. The field has quickly expanded in recent years, and several new technologies have been developed that all aim to combine gene expression data with spatial information. The vast array of methodologies displays fundamental differences in their approach to obtain this information, and thus, demonstrate method‐specific advantages and shortcomings. While the field is moving forward at a rapid pace, there are still multiple challenges presented to be addressed, including sensitivity, labor extensiveness, tissue‐type dependence, and limited capacity to obtain detailed single‐cell information. No single method can currently address all these key parameters. In this review, available spatial transcriptomics methods are described and their applications as well as their strengths and weaknesses are discussed. Future developments are explored and where the field is heading to is deliberated upon.
Safe management of surgical smoke in the age of COVID-19
Authors: Mowbray N G , Ansell J , Horwood J , Cornish J , Rizkallah P , Parker A , Wall P , Spinelli A , Torkington J 
Published: May 2020

AbstractBackgroundThe COVID-19 global pandemic has resulted in a plethora of guidance and opinion from surgical societies. A controversial area concerns the safety of surgically created smoke and the perceived potential higher risk in laparoscopic surgery.MethodsThe limited published evidence was analysed in combination with expert opinion. A review was undertaken of the novel coronavirus with regards to its hazards within surgical smoke and the procedures that could mitigate the potential risks to healthcare staff.ResultsUsing existing knowledge of surgical smoke, a theoretical risk of virus transmission exists. Best practice should consider the operating room set-up, patient movement and operating theatre equipment when producing a COVID-19 operating protocol. The choice of energy device can affect the smoke produced, and surgeons should manage the pneumoperitoneum meticulously during laparoscopic surgery. Devices to remove surgical smoke, including extractors, filters and non-filter devices, are discussed in detail.ConclusionThere is not enough evidence to quantify the risks of COVID-19 transmission in surgical smoke. However, steps can be undertaken to manage the potential hazards. The advantages of minimally invasive surgery may not need to be sacrificed in the current crisis.
The effect of pressure on the characteristics of supercritical carbon dioxide extracts from Calamintha nepeta subsp. nepeta
Authors: Debbabi Haïfa , El Mokni Ridha , Majdoub Siwar , Aliev Aslan , Hammami Saoussen 
Published: May 2020

AbstractChemists and industrialists are continuously attempting to develop greener and more environmentally benign chemical processes to extract essential oils and bioactive metabolites of high purity, finding various applications in cosmetics, detergents, nutraceuticals and pharmaceuticals. An increase preferenced for natural products over synthetic ones has made supercritical fluid technology a primary alternative for the generation of high‐value bioactive ingredients. This effective technique requires only moderate temperatures, eliminates clean‐up steps and avoids the use of harmful organic solvents. In this context, our study was focused on the chemical analysis of Calamintha nepeta subsp. nepeta aromatic extracts obtained with supercritical carbon dioxide. The effect of different operating conditions on the capacity of the lipophilic solvent to extract the targeted volatile components was also studied. The process was carried out at a fairly low constant temperature of 40°C, and with varying the pressure from 90 to 300 bar. The chemical composition of the extracts was analyzed by gas chromatography–mass spectroscopy. The results showed that the composition pattern, the concentrations of individual components and the quality of the extractable analytes were affected by pressure increase. The extraction yields varied from 0.73 to 1.21 wt% at 90 and 300 bar, respectively.
Helicobacter pylori‐related risk predictors of gastric cancer: The latest models, challenges, and future prospects
Authors: Bakhti Seyedeh Zahra , Latifi‐Navid Saeid , Safaralizadeh Reza 
Published: May 2020

ABSTRACTHelicobacter pylori is known as an important determinant of preneoplastic lesions or gastric cancer (GC) risk. The bacterial genotypes may determine the clinical outcomes. However, the evidence for these associations has varied between and within continents, and the actual effect of each gene and corresponding allelic variants are still debatable. In recent years, two new models have been proposed to predict the risk of GC; the phylogeographic origin of H. pylori strains and a disrupted co‐evolution between H. pylori and its human host, which potentially explain the geographic differences in the risk of H. pylori‐related cancer. However, these models and earlier ones based on putative virulence factors of the bacterium may not fully justify differences in the incidence of GC, reflecting that new theories should be developed and examined. Notably, the new findings also support the role of ancestry‐specific germline alteration in contributing to the ethnic/population differences in cancer risk. Moreover the high and low incidence areas of GC have shown differences in transmission ecology, largely affecting the composition of H. pylori populations. As a new hypothesis, it is proposed that any high‐risk population may have its own specific risk loci (or variants) as well as new H. pylori strains with national/maybe regional gene pools that should be considered. The latter is seen in the Americas where the rapid evolution of distinct H. pylori subpopulations has been occurred. It is therefore proposed that the deep sequencing of both H. pylori and its human host is simultaneously performed in GC patients and age‐sex‐matched controls from high‐risk areas. The expression and functional activities of the identified new determinants of GC must then be assessed and matched with human and pathogen ancestry, because some of risk loci are ancestry‐specific. In addition, potential study‐level covariates and moderator variables (eg physical conditions, life styles, gastric microbiome, etc) linked to causal relationships, and their impact, should be recognized and controlled.
Radiation pneumonitis after definitive concurrent chemoradiotherapy with cisplatin/docetaxel for non‐small cell lung cancer: Analysis of dose‐volume parameters
Authors: Katsui Kuniaki , Ogata Takeshi , Watanabe Kenta , Katayama Norihisa , Kuroda Masahiro , Kiura Katsuyuki , Hiraki Takao , Maeda Yoshinobu , Toyooka Shinichi , Kanazawa Susumu 
Published: May 2020

AbstractBackgroundRadiation pneumonitis (RP) is a major pulmonary adverse event of chest radiotherapy. The PACIFIC trial that identified durvalumab as an effective subsequent‐line therapy after concurrent chemoradiotherapy (CCRT) found that patients with grade 2 or higher RP may have to be excluded from treatment under certain criteria. The purpose of this study was to investigate the relationship between grade ≥2 RP and the parameters of dose‐volume histograms after CCRT with cisplatin/docetaxel for stage III non‐small cell lung cancer and conduct a subset analysis of severe RP that can lead to the permanent discontinuation of treatment per the PACIFIC trial criteria to help determine treatment strategy.MethodsWe calculated the percentage of the lung volume received at least 5 Gy (V5) and 20 Gy (V20), the mean lung dose (MLD), and the lung volume spared from a 5 Gy dose (VS5) to the total lung volume. Factors affecting the incidence of grade ≥2 RP were identified; severe RP was defined as grade ≥3 as well as grade 2 RP that required ≥10 mg prednisolone for at least 12 weeks.ResultsThis study included 45 patients. On univariate analysis, all parameters and total lung volume were found to be significant predictors of grade ≥2 RP (P = .001, .003, .03, .004, and .02, respectively). On multivariate analysis, V20 was a significant predictive factor of grade ≥2 RP (P = .007). Severe RP developed in 6 of 37 patients (16.2%) whose V20 values were 35% or lower. On univariate analysis, only V20 was a significant predictor of severe RP in these patients (P = .01).ConclusionsThe best approach to reduce the rate of grade ≥2 RP is to maintain the V5, V20, MLD, and VS5 as low as possible during radiotherapy planning in patients receiving definitive CCRT with cisplatin/docetaxel.
Syntheses and Structure–Activity Relationships in Antibacterial Activity against Clostridium difficile and XBP1 Activation Property of 13‐[(N‐Alkylamino)methyl]‐8‐oxodihydrocoptisines
Authors: Li Jing , Zhang Hai‐Jing , Deng An‐Jun , Li Zhi‐Hong , Xing Ya‐Ling , Wu Lian‐Qiu , Qin Hai‐Lin 
Published: May 2020

Abstract13‐[(N‐Alkylamino)methyl]‐8‐oxodihydrocoptisines were synthesized to evaluate antibacterial activity against Clostridium difficile and activating x‐box‐binding protein 1 (XBP1) activity, biological properties both associated with ulcerative colitis. Improving structural stability and ameliorating biological activity were major concerns. Different substituents on the structural modification site were involved to explore the influence of diverse structures on the bioactivities. The target compounds exhibited the desired activities with definite structure–activity relationship. In the series of 13‐[(N‐n‐alkylamino)methyl]‐8‐oxodihydrocoptisines, the length of n‐alkyl groups has a definite effect on the bioactivity, elongation of the length increasing the antibacterial activity. The synthesized compounds were determined to display strong or weak XBP1‐activating activity in vitro. The preliminary results of this study warrant further medicinal chemistry studies on these synthesized compounds.
The value of microcredentials: The employer's perspective
Authors: Gauthier Thomas 
Published: May 2020

AbstractBackgroundCompetency‐based hiring is beginning to catch on as employers insist on having a clearer understanding of an applicant's abilities before extending an offer of employment. Microcredentialing offers employees a mechanism to articulate their competency, and they offer employers a profound way to certify an applicant's abilities.PurposeTo seek an understanding of the value of a microcredentialing structure through employer perspectives. The central research question is, do employers see value in a postsecondary micro‐credentialing structure?MethodThis qualitative case study uses Skill Acquisition Theory and cultivated twenty‐two industry professionals from various sectors, primarily from the early childhood education industry.ResultsSeveral themes emerged from the data: The industry is not satisfied with employee skills, competency is the new currency, seat time does not equal education, a policy for issuing and securing microcredentials is necessary.DiscussionEmployers were questioning the validity of a college transcript and suggested that applicants present microcredentials for key employment elements along with their transcript to certify further their ability to apply knowledge and skills.ConclusionsIt is concluded that microcredentials would be beneficial to the holder and employers. To increase the value of these credentials, the participants suggested using a registry to track and report microcredentials earned. It was further concluded that institutions need to develop governing rules for issuing a microcredential, rules similar to those governing transcripts to ascertain and protect the validity of the credential.
Single Peptide Backbone Surrogate Mutations to Regulate Angiotensin GPCR Subtype Selectivity
Authors: Vrettos Eirinaios I. , Valverde Ibai E. , Mascarin Alba , Pallier Patrick N. , Cerofolini Linda , Fragai Marco , Parigi Giacomo , Hirmiz Baydaa , Bekas Nick , Grob Nathalie M. , Stylos Evgenios Κ. , Shaye Hamidreza , Del Borgo Mark , Aguilar Marie‐Isabel , Magnani Francesca , Syed Nelofer , Crook Timothy , Waqif Emal , Ghazaly Essam , Cherezov Vadim , Widdop Robert E. , Luchinat Claudio , Michael‐Titus Adina T. , Mindt Thomas L. , Tzakos Andreas G. 
Published: May 2020

AbstractMutating the side‐chains of amino acids in a peptide ligand, with unnatural amino acids, aiming to mitigate its short half‐life is an established approach. However, it is hypothesized that mutating specific backbone peptide bonds with bioisosters can be exploited not only to enhance the proteolytic stability of parent peptides, but also to tune its receptor subtype selectivity. Towards this end, four [Y]6‐Angiotensin II analogues are synthesized where amide bonds have been replaced by 1,4‐disubstituted 1,2,3‐triazole isosteres in four different backbone locations. All the analogues possessed enhanced stability in human plasma in comparison with the parent peptide, whereas only two of them achieved enhanced AT2R/AT1R subtype selectivity. This diversification has been studied through 2D NMR spectroscopy and unveiled a putative more structured microenvironment for the two selective ligands accompanied with increased number of NOE cross‐peaks. The most potent analogue, compound 2, has been explored regarding its neurotrophic potential and resulted in an enhanced neurite growth with respect to the established agent C21.
Planar, Stair‐Stepped, and Twisted: Modulating Structure and Photophysics in Pyrene‐ and Benzene‐Fused N‐Heterocyclic Boranes
Authors: Krantz Kelsie E. , Weisflog Sarah L. , Frey Nathan C. , Yang Wenlong , Dickie Diane A. , Webster Charles Edwin , Gilliard Robert J. 
Published: May 2020

AbstractBecause of their rigidity, polycyclic aromatic hydrocarbons (PAHs) have become a significant building block in molecular materials chemistry. Fusion or doping of boron into PAHs is known to improve the optoelectronic properties by reducing the LUMO energy level. Herein, we report a comprehensive study on the syntheses, structures, and photophysical properties of a new class of fused N‐heterocyclic boranes (NHBs), pyrene‐ and benzene‐linked in a “Janus‐type” fashion (2–4, 6–9, and 11). Remarkably, these examples of fused NHBs display fluorescent properties, and collectively their emission spans the visible spectrum. The pyrene‐fused NHBs all display blue fluorescence, as the excitations are dominated by the pyrene core. In notable contrast, the emission properties of the benzene‐fused analogues are highly tunable and are dependent on the electronics of the NHB fragments (i.e., the functional group directly bound to the boron atoms). Pyrene‐fused 2–4 and 11 represent the only molecules in which the K‐region of pyrene is functionalized with NHB units, and while they exhibit distorted (twisted or stair‐stepped) pyrene cores, benzene‐fused 6–9 are planar. The electronic structure and optical properties of these materials were probed by computational studies, including an evaluation of aromaticity, electronic transitions, and molecular orbitals.
Design, Synthesis and Biological Evaluation of Highly Potent Simplified Archazolids
Authors: Rivière Solenne , Vielmuth Christin , Ennenbach Christiane , Abdelrahman Aliaa , Lemke Carina , Gütschow Michael , Müller Christa E. , Menche Dirk 
Published: May 2020

AbstractThe archazolids are potent antiproliferative compounds that have recently emerged as a novel class of promising anticancer agents. Their complex macrolide structures and scarce natural supply make the development of more readily available analogues highly important. Herein, we report the design, synthesis and biological evaluation of four simplified and partially saturated archazolid derivatives. We also reveal important structure‐activity relationship data as well as insights into the pharmacophore of these complex polyketides.
Oral arsenic trioxide, all‐trans retinoic acid, and ascorbic acid maintenance after first complete remission in acute promyelocytic leukemia: Long‐term results and unique prognostic indicators
Authors: Gill Harinder S. , Yim Rita , Kumana Cyrus R. , Tse Eric , Kwong Yok‐Lam 
Published: May 2020

BackgroundThe role of arsenic trioxide (As2O3) in the maintenance of first complete remission (CR1) in acute promyelocytic leukemia (APL) is unclear.MethodsA total of 129 consecutive adult patients with APL of all risk categories who achieved CR1 with conventional induction (all‐trans retinoic acid [ATRA]/daunorubicin) and consolidation (daunorubicin/cytarabine [induction daunorubicin and consolidation omitted for age ≥70 years]) underwent maintenance comprising ATRA (45 mg/m2/day), oral As2O3 (10 mg/day), and ascorbic acid (1 g/day) (AAA) for 2 weeks every 2 months for 2 years.ResultsOver a 17‐year period from August 1, 2002, to July 31, 2019, 63 men and 66 women (median age, 46 years [range, 18‐82 years]) received AAA maintenance, which was already completed in 117 patients. At a median follow‐up of 100 months (range, 8‐215 months), 17 patients (13%) developed first relapse (R1) (hematologic, n = 14; molecular, n = 3) after a median of 19 months (range, 7‐96 months) from CR1. Two R1 patients had concomitant central nervous system (CNS) involvement. All patients achieved CR2 with oral As2O3‐based salvage. Five patients had a subsequent relapse and died. Eight patients died of unrelated causes while still in CR1. The 5‐year and 10‐year rates of relapse‐free survival (RFS) were 89% and 85%, respectively. The 5‐year and 10‐year rates of overall survival (OS) were 94% and 87%, respectively. Multivariate analysis showed that inferior RFS was associated with FLT3‐ITD (P = .005) and CNS involvement on presentation (P = .004), and inferior OS was associated with therapy‐related APL (P = .03), FLT3‐ITD (P = .03), and relapse (P = .03). The safety profile was favorable, with no grade 3/4 organ toxicities.ConclusionCR1 maintenance with AAA is safe and results in favorable long‐term survival in patients with APL.
Helquats as Promoters of the Povarov Reaction: Synthesis of 1,2,3,4‐Tetrahydroquinoline Scaffolds Catalyzed by Helicene‐Viologen Hybrids
Authors: Reyes‐Gutiérrez Paul E. , Amatov Tynchtyk T. , Švec Pavel , Císařová Ivana , Šaman David , Pohl Radek , Teplý Filip , Pospíšil Lubomír 
Published: May 2020

AbstractHelquats (HQs) are structurally linked to helicenes and viologens, and they represent an attractive field of research in chemistry and medicinal chemistry. In the present work they were used as catalysts for the synthesis of 1,2,3,4‐tetrahydroquinolines in good yields by the Povarov reaction. The substrate scope and the capability of different helquats to promote Povarov reactions are demonstrated. Studies to elucidate mechanistic details revealed that helquats act as single‐electron transfer oxidants through a cation‐radical mechanism. The screening of the catalytic activity of HQs confirmed that an active HQ must have a LUMO energy below −8.67 eV and the standard redox potential higher (less negative) than −1.2 V vs. the ferrocene/ferrocenium redox couple.
Visualizing GABA A Receptor Trafficking Dynamics with Fluorogenic Protein Labeling
Authors: Lombardi Jacob P. , Kinzlmaier David A. , Jacob Tija C. 
Published: May 2020

AbstractIt is increasingly evident that neurotransmitter receptors, including ionotropic GABA A receptors (GABAARs), exhibit highly dynamic trafficking and cell surface mobility. Regulated trafficking to and from the surface is a critical determinant of GABAAR neurotransmission. Receptors delivered by exocytosis diffuse laterally in the plasma membrane, with tethering and reduced movement at synapses occurring through receptor interactions with the subsynaptic scaffold. After diffusion away from synapses, receptors are internalized by clathrin‐dependent endocytosis at extrasynaptic sites and can be either recycled back to the cell membrane or degraded in lysosomes. To study the dynamics of these key trafficking events in neurons, we have developed novel optical methods based around receptors containing a dual‐tagged γ2 subunit (γ2pHFAP) in combination with fluorogen dyes. Specifically, the GABAAR γ2 subunit is tagged with a pH‐sensitive green fluorescent protein and a fluorogen‐activating peptide (FAP). The FAP allows receptor labeling with fluorogen dyes that are optically silent until bound to the FAP. Combining FAP and fluorescent imaging with organelle labeling allows novel and accurate measurement of receptor turnover and accumulation into intracellular compartments under basal conditions in scenarios ranging from in vitro seizure models to drug exposure paradigms. Here we provide a protocol to track and quantify receptors in transit from the neuronal surface to endosomes and lysosomes. This protocol is readily applicable to cell lines and primary cells, allowing rapid quantitative measurements of receptor surface levels and postendocytic trafficking decisions. © 2020 by John Wiley & Sons, Inc.Basic Protocol 1: Preparation of cortical neuronal cultures for imaging assaysBasic Protocol 2: Surface receptor internalization and trafficking to early endosomesBasic Protocol 3: Measurement of receptor steady state surface level, synaptic level, and lysosomal targeting