bluuebunny/crossref_metadata_2025_split huggingface dataset:
Promoting emotional wellness in children with CF, part II: Mental health assessment and intervention
Authors: Georgiopoulos Anna M. , Christon Lillian M. , Filigno Stephanie S. , Mueller Amy , Prieur Mary G. , Boat Thomas F. , Smith Beth A. 
Published: July 2020

AbstractThis is the second of two companion papers that examine the emotional wellness of children with cystic fibrosis (CF) during the early years of life, defined here as the period between birth and age 12. Both papers promote optimal mental health and well‐being, with an emphasis on early identification and intervention. The first paper explores child and family resilience. Here, we discuss strategies for pediatric CF teams to provide routine, systematic mental health assessment, anticipatory guidance, brief intervention, and triage to evidence‐based treatment when needed, while addressing barriers to accessing care. Many mental health conditions emerge before the age of 12, with the potential for lifelong effects on individuals, their families, and society. Living with a chronic illness such as CF can further increase the risk of mental health concerns and, in a bidirectional manner, their consequences for the quality of life, sustaining daily care, and health outcomes. There has been a significant focus in recent years on the mental health and wellness of adolescents and adults with CF, but less attention to specifics of depression and anxiety in younger children, or to other common pediatric comorbidities including trauma, developmental disorders such as attention‐deficit/hyperactivity disorder or autism spectrum disorder, and oppositional behavior. Given the availability of psychometrically sound screening instruments and effective interventions, routinely addressing the mental health of children with CF and their families is feasible to integrate within multidisciplinary CF care, allowing for a personalized approach respecting individual needs, values, and goals.
Multigrid preconditioners for the mixed finite element dynamical core of the LFRic atmospheric model
Authors: Maynard Christopher , Melvin Thomas , Müller Eike Hermann 
Published: July 2020

AbstractDue to the wide separation of time‐scales in geophysical fluid dynamics, semi‐implicit time integrators are commonly used in operational atmospheric forecast models. They guarantee the stable treatment of fast (acoustic and gravity) waves, while not suffering from severe restrictions on the time‐step size. To propagate the state of the atmosphere forward in time, a nonlinear equation for the prognostic variables has to be solved at every time step. Since the nonlinearity is typically weak, this is done with a small number of Newton or Picard iterations, which in turn require the efficient solution of a large system of linear equations with unknowns. This linear solve is often the computationally most costly part of the model. In this article an efficient linear solver for the LFRic next‐generation model currently being developed by the Met Office is described. The model uses an advanced mimetic finite element discretisation which makes the construction of efficient solvers challenging as compared to models using standard finite‐difference and finite‐volume methods. The linear solver hinges on a bespoke multigrid preconditioner of the Schur‐complement system for the pressure correction. By comparing it to Krylov subspace methods, the superior performance and robustness of the multigrid algorithm is demonstrated for standard test cases and realistic model set‐ups. In production mode, the model will have to run in parallel on hundreds of thousands of processing elements. As confirmed by numerical experiments, one particular advantage of the multigrid solver is its excellent parallel scalability due to its avoidance of expensive global reduction operations.
A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring‐opening reaction
Authors: da Silva Filho Antônio João , de Santana Otávio Luís , do Monte Elizete Ventura , do Monte Silmar Andrade 
Published: July 2020

AbstractFor the first time, multireference configuration interaction with singles and doubles (MR‐CISD) calculations (including extensivity corrections, MR‐CISD+Q) have been performed to study the ring‐opening reactions of the following mesoionic rings and their 2, 3, and 4 methyl‐substituted derivatives: (a) 1,3‐oxazol‐5‐one, (c) 1,3‐oxazol‐5‐thiolate, and (d) 1,3‐thiazol‐5‐thiolate. The ring‐opening reaction of the parent 1,3‐thiazol‐5‐one mesoionic ring (b) has also been studied. The effect of methyl and S replacement on the reaction and activation free energies (ΔG and ΔG†, respectively) is studied. For a, the effect of methyl replacement on C2 is almost negligible, while on N3 and C4, it is significantly larger, especially in the latter position. The open structure (ketene form) of a is considerably more stable, and the replacement of the exocyclic O by S stabilizes the ketene tautomer even more and increases ΔG† considerably. On the other hand, replacement of the endocyclic O by S (yielding b) completely prevents the formation of the open structure, while replacement of both endo and exo atoms strongly stabilizes the cyclic structure and leads to a remarkably high value of ΔG†. In some cases, the relative polarity of the stationary points is used to estimate how ΔG and ΔG† are expected to change as one goes from the gas phase to aprotic polar solvents. A linear correlation between the multiconfigurational character of the mesoionic rings and ΔG† has been observed, and such correlation is used to estimate the ΔG† values for the methyl‐substituted c and d. The largest barrier (13.78 kcal/mol) has been obtained for the 4‐methyl‐1,3‐thiazol‐5‐thiolate (4‐m‐d).
Hierarchical Porous Nitrogen‐Doped Carbon Modified with Nickel Nanoparticles for Selective Ultradeep Desulfurization
Authors: Ganiyu Saheed A. , Tanimu Abdulkadir , Azeez Musa O. , Alhooshani Khalid 
Published: July 2020

AbstractWe report herewith, a biomass derived carbon from groundnut shell (GN‐AC) treated with melamine to achieve nitrogen‐doped carbon (CN), followed by modification with nickel‐precursor by solid‐state impregnation to achieve reticulated nickel nanoparticles‐modified nitrogen‐doped carbon (Ni‐CN) adsorbent. Incorporation of heteroatoms and the subsequent loading of nickel nanoparticles on the porous carbon exhibits fast and remarkable adsorption capacity for dibenzothiophene. The sulfur removal efficiencies of CN and Ni‐CN are 40.49 and 44.77 mg‐S/g‐adsorbent, respectively, compared to 29.63 mg‐S/g achieved for bare carbon in 500 ppmw‐S. This excellent performance is attributed to synergy effect of nitrogen heteroatoms and nickel nanoparticles with improved surface chemistry and textural properties. The physical‐chemical properties of the adsorbents were characterized by Boehm titration, N2‐physisorption, FTIR, XRD, XPS, Raman, SEM and TEM. The kinetics and isotherms investigation of the adsorbents data fitted pseudo‐first order and Langmuir models, respectively. The Ni‐CN adsorbent also displays an excellent selectivity and regeneration potential for commercial viability.
Chemical Assembling of Heterometallic {Cd–M} (M=Li, Mg, Eu, Tb) Molecules with 3,5‐Di‐tert‐butylbenzoate Bridges and N‐Donor Ligands
Authors: Shmelev Maxim A. , Gogoleva Natalia V. , Sidorov Alexey A. , Nelyubina Yulia A. , Dolgushin Fyodor M. , Voronina Yulia K. , Kiskin Mikhail A. , Aleksandrov Grigory G. , Varaksina Evgenia A. , Taydakov Ilya V. , Eremenko Igor L. 
Published: July 2020

AbstractIt was shown that the reaction of potassium 3,5‐di‐tert‐butylbenzoate (Kbzo) and Cd(NO3)2 in EtOH gave the [Cd3(H2O)(EtOH)3(bzo)6]⋅EtOH complex (I). The use of Li(bzo) or Mg(bzo)2 salts in this reaction in the presence of excess 2,4‐lutidine or a stoichiometric amount of 1,10‐phenanthroline initiated the crystallization of the polymer [CdLi2(H2O)(EtOH)2(bzo)4]n (II) containing no N‐donor ligands or trinuclear complexes [Cd2Mg(bzo)6(L)2]⋅Solv (L, Solv=lut, 2EtOH (III); phen, 6CH2Cl2 (IV)) that included coordinated N‐donors. The use of Eu(bzo)3 as the source of Ln ions in the presence of a stoichiometric amount of lut gave trinuclear carboxylates [EuCd2(H2O)2(EtOH)2(bzo)7]⋅3EtOH (V) and [TbCd2(H2O)(EtOH)3(bzo)7]⋅2EtOH⋅2.7H2O (VI) containing no lut molecules. It was found that the incorporation of coordinated N‐donors was observed only if a 10‐fold excess of pyridine or a stoichiometric amount of 2,2’‐dipyridyl was added to the reaction medium in the presence of Ln(NO3)3⋅6H2O (Ln=Eu, Tb) or Ln(bzo)3, respectively. In these cases, trinuclear {Cd−Ln} complexes were formed, which contained a terminal N‐donor ligand, [LnCd2(bzo)6(NO3)(py)4]⋅1.5MeCN (Ln=Eu (VII), Tb (VIII)), [EuCd2(H2O)(bzo)7(bpy)2]⋅2THF⋅3H2O⋅MeCN (IX) and [TbCd2(H2O)(bzo)7(bpy)2] (X)). The structures of the new compounds were determined by single‐crystal X‐ray diffraction analysis. The complexes were characterized by luminescence spectroscopy, IR spectra, CHN‐analysis and fluorescence analysis.
Novel Nicotinonitriles and Thieno[2,3‐b]pyridines as Potent Biofilm and COX‐2 Inhibitors: Synthesis, In Vitro and In Silico Studies
Authors: Sanad Sherif M. H. , Mekky Ahmed E. M. 
Published: July 2020

AbstractPyridine‐2(1H)‐thiones were used to prepare two novel series of nicotinonitriles and thieno[2,3‐b]pyridines using piperazine as an eco‐friendly catalyst and under ultrasonic irradiation. The in vitro antibacterial activities of both series were estimated against different Gram‐positive and negative bacterial strains. 2‐((4‐(Benzo[d][1,3]dioxol‐5‐yl)‐3‐cyano‐6‐(thiophen‐2‐yl)pyridin‐2‐yl)thio)acetamide (13 b) gave the least MIC/MBC values of 4.8/9.6, 4.8/9.6 and 9.6/19.7 μM against each of Staphylococcus aureus, Escherichia coli and Streptococcus mutans, respectively, when compared with Ciprofloxacin. Compound 13 b showed also the best biofilm inhibition activities with IC50 values in the range of 5.2‐7.3 μM against S. aureus, S. mutans and E. coli bacterial strains when compared with Ciprofloxacin. Moreover, the most potent antibacterial derivatives were subjected to further evaluation of their cytotoxic activity against HEPG2 and MCF‐7 cell lines as well as their capability to inhibit COX‐2 enzyme. 13 b exhibited the best cytotoxic activity against HEPG2 and MCF‐7 cell lines with IC50 of 23.9 and 29.8 μM, respectively, when compared with Doxorubicin. Also, 13 b revealed nearly inhibition activity equipotent to Celecoxib with IC50 of 0.12 μM. The in silico study was performed to predict the capability of the novel nicotinonitriles and thienopyridines as potent inhibitors of COX‐2 enzyme.
Synthesis, Characterization, and Antiproliferative Activity Studies of Novel Benzimidazole‐Imidazopyridine Hybrids as DNA Groove Binders
Authors: Caymaz Bahar , Yıldız Ufuk , Akkoç Senem , Gerçek Zuhal , Şengül Abdurrahman , Coban Burak 
Published: July 2020

AbstractA novel benzimidazole‐imidazo[1,2‐a]pyridine hybrid; 2‐(imidazo[1,2‐a]pyridine‐8‐yl)benzimidazole and its symmetrical bis‐ derivative 2,2′‐bis‐(imidazo[1,2‐a]pyridine‐8‐yl)‐1H,1H′‐[5,5′]‐bisbenzimidazole were synthesized and characterized. It was found that these two compounds have a strong DNA groove binding and peroxide mediated DNA‐cleavage properties. Furthermore, these molecules were screened against three different human cell lines namely HepG2, DLD‐1 and MDA‐MB‐231, and these compounds were found to have high cytotoxic activities.
Screening of α‐Glucosidase Inhibitors from Houttuynia cordata and Evaluation of the Binding Mechanisms
Authors: Zhang Xueli , Cheng Bingjie , Liu Xixia , Li Yani , Hou Jianjun , Chen Sirui , Chen Jiamin , Li Shuyue 
Published: July 2020

Abstractα‐glucosidase inhibitors have been used to treat diabetes for many years. Recently, natural products have attracted much attention, because they are kinds of safety source to screen α‐glucosidase inhibitor. In this study, we separated two monomers (quercitrin and afzelin) from Houttuynia cordata with notable inhibitory activity against α‐glucosidase, and evaluated inhibitory kinetics and the binding mechanisms. The 50% inhibitory concentration (IC50) of the quercitrin and afzelin were 0.231±0.033 mg/mL and 0.215±0.004 mg/mL, which were lower than the IC50 of acarbose. The inhibitory type between α‐glucosidase and the two monomers was a competitive inhibition, which is similar to acarbose and could compete binding sites. The fluorescence spectroscopy showed that quercitrin and afzelin statically quenched the fluorescence of α‐glucosidase. Circular dichroism and molecular docking analyses indicated that quercitrin and afzelin changed the alpha‐helix structure of α‐glucosidase and bound with the key amino acids through hydrophobic interactions, hydrogen bonds and salt bridge interaction. This study is the first time to clarify the inhibitory kinetics and binding mechanisms of quercitrin and afzelin on α‐glucosidase.
Computationally‐Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes
Authors: Greve Eric , Porter Jacob D. , Dockendorff Chris 
Published: July 2020

AbstractDual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare and not presently of significant synthetic utility, likely due to undesired coordination of enamine intermediates to the metal catalyst. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of aldehydes/ketones to alkenes/alkynes. Density Functional Theory (DFT) calculations were performed that suggested that pyridine‐2,6‐bis(oxazoline) (PyBOX)‐Pt(II) catalysts for alkene/alkyne activation could be combined with MacMillan's imidazolidinone organocatalyst for aldehyde/ketone activation to facilitate desirable C−C bond formations, and certain reactions were calculated to be more exergonic than catalyst poisoning pathways. Consistent with the calculations, preformed enamines generated from the MacMillan imidazolidinone did not displace ethylene from a biscationic (t‐Bu)PyBOX‐Pt2+ complex. The desired intermolecular C−C bond formation was not observed under several different conditions, but this novel catalytic system facilitated an intramolecular C−C bond formation (Conia‐ene type reaction) with a formyl alkyne substrate.
Recent Development in Applications of Synthetic Phenoxazines and Their Related Congeners: A Mini‐Review
Authors: Onoabedje Efeturi A. , Ayogu Jude I. , Odoh Amaechi S. 
Published: July 2020

AbstractPhenoxazines have gained enormous interest because of their diverse applications in both material science and chemotherapy. They exhibit numerous biological activities, ranging from anti‐malarial, anticancer, antiviral, antidiabetic, anti‐Alzheimer, antioxidant, anti‐inflammatory, to antibiotic and many more. Actinomycin D, for instance, which embodies a phenoxazine scaffold, displays both antibiotic and anticancer property. Phenoxaxines have also found usefulness in organic light‐emitting diodes, fluorescent probes and dye‐sensitized solar cells. Over the years, various research groups have strived for several structural modifications targeting new derivatives of phenoxazines with improved properties. This present review highlights the progress, challenges and prospects in medicinal and material applications of phenoxazine moiety to provide greater insight into the development of future derivatives with improved properties.
An AIE‐Active Tetraphenylethylene‐Based Cyclic Urea as a Selective and Efficient Optical and Colorimetric Chemosensor for Fluoride Ions
Authors: Nadimetla Dinesh N. , Zalmi Geeta A. , Bhosale Sheshanath V. 
Published: July 2020

AbstractAnion sensing is a very challenging and important issue in many diverse fields, including biological, medical and environmental sciences. In this paper, we report the serendipitous synthesis of a tetraphenylethylene (TPE) bearing a cyclic urea (coded as: 1). This easy‐to‐make, simple chemosensor shows high selectivity towards fluoride (F−) ions. Importantly, this work demonstrates two important factors: firstly, the use of cyclic urea for ion sensing and secondly, the use of aggregation induced emission (AIE)‐ TPE signalling units. This selective fluoride sensing can be observed by the naked eye, UV‐vis absorption, fluorescence spectroscopy, and 1H‐NMR spectroscopy. Solutions of sensor 1 are fluorescent in DMSO with fluorescence quantum yield Φ=1.3 and upon addition of fluoride ions the emission is quenched with ΦF=0.07. Notably, other anions, such as CN−, AcO−, NO3−, H2PO4−, HSO4−, I−, OH−, ClO4−, SCN− and Cl−, do not show any quenching effect. The binding constant (K) between sensor 1 and fluoride was found to be 4.90×108 M−2 with a detection limit of 30 μM. We also studied AIE‐activity of 1 in THF/water mixture. As such the fluorescence quantum yield (ΦF) of 1 in pure THF solution shown to be 0.05 % which was enhanced 22‐fold to 1.98 and 6.65 % at fw=90 and 99 %, respectively. This is clear confirmation that compound 1 is AIE active due to decreased solubility and increased molecular self‐assembly as the water fraction is increased.
Production of Benzenecarboxylic Acids from Geting Bituminous Coal through Oxidation with NaOCl Enhanced by Pretreatment with H2O2
Authors: Liu Fang‐Jing , Bie Lei‐Lei , Guang‐Hui  , Guo Jia‐Pei , Huang Zai‐Xing , Zong Zhi‐Min , Wei Xian‐Yong 
Published: July 2020

AbstractBenzenecarboxylic acids (BCAs) are valuable chemicals with a wide range of applications, which can be produced from coals via mild oxidation. Herein, an effective approach for producing BCAs from Geting bituminous coal (GBC) is reported through oxidation with NaOCl aqueous solution enhanced by pretreatment with H2O2 aqueous solution. Both GBC and pretreated GBC (PTGBC) undergo oxidation with NaOCl at 30 °C for 24 h. The results show that pretreatment with H2O2 enhance the yields of non‐chlorine BCAs and meanwhile suppress producing chloro‐substituted BCAs from GBC. BCAs produced from oxidation of PTGBC have a high total yield of 21.0 wt %, among which benzenedicarboxylic acids, benzenetricarboxylic acids, and benzenetetracarboxylic acids are predominant. The distributions of BCAs reveal that GBC has more cata‐condensed aromatics and peri‐condensed aromatics than polyaryls moieties. The possible mechanisms for enhancing BCAs production by pretreatment with H2O2 are discussed.
Chemoselective Detection of 2,4,6‐trinitrophenol by Ground State Adduct Formation via Protonation of Quinoline Moiety of Non‐heme Ligands with Structural Evidence
Authors: Harmalkar Sarvesh S. , Naik Ankita V. , Nilajakar Madhuri K. , Dhuri Sunder N. 
Published: July 2020

AbstractFour quinoline based non‐heme tetradendate ligands viz. N,N′‐di(quinolin‐8‐yl)ethane‐1,2‐diamine (BQENH2) 1, N,N′‐di(quinolin‐8‐yl)propane‐1,3‐diamine 2 (BQPNH2), N,N′‐di(quinolin‐8‐yl)butane‐1,4‐diamine (BQEBNH2) 3 and N,N′‐di(quinolin‐8‐yl)hexane‐1,6‐diamine (BQEHNH2) 4 are structurally characterized and used in selective detection of 2,4,6‐trinitrophenol (TNP) with high quenching constants. The plausible reaction mechanism involves ground state protonation of quinoline nitrogen atoms in compounds 1–4 by TNP with formation of picrate adducts (1 a‐4 a). The protonation of 1–4 is confirmed by infrared, 1H‐NMR spectroscopies, powder XRD and the single crystal structure analysis of 1 a and 4 a. Crystal structures further infer that after protonation, 1 a and 4 a are stabilized by intramolecular hydrogen bonding.
Telechelic Carboxyl‐Terminated Polynorbornenes and Copolym‐ers via Chain‐Transfer Ring‐Opening Metathesis Polymerization
Authors: Wang Xixi , Dai Lu , Jie Suyun , Bu Zhiyang , Li Bo‐Geng 
Published: July 2020

AbstractCarboxyl‐terminated polynorbornenes (CTPNB) have been prepared via ring‐opening metathesis polymerization (ROMP) catalyzed by Grubbs II catalyst (G2) in the presence of maleic acid (MA) as a chain transfer agent (CTA). The influences of reaction conditions on the molecular weight of products, including molar ratios of C=C/G2, C=C/CTA and amount of solvent were investigated. The results indicated that the molecular weight of CTPNBs could be controlled by varying the molar ratio of C=C/G2 or C=C/CTA. In addition, norbornene (NB) was copolymerized with cyclooctene (COE) in order to obtain carboxyl‐terminated copolymers via chain‐transfer ROMP. The unsaturated carboxyl‐terminated (co)polymers were further hydrogenated by using p‐toluenesulfonyl hydrazide/tri‐n‐propylamine reagents. The structures of polymers were characterized by FT‐IR, NMR and MALDI‐TOF mass spectroscopy, and their thermal properties were determined by DSC and TGA.
Substratum‐associated microbiota
Authors: Furey Paula C. , Lee Sylvia S. , Clemans Daniel L. 
Published: July 2020

AbstractHighlights of new, interesting, and emerging research findings on substratum‐associated microbiota covered from a survey of 2019 literature from primarily freshwaters provide insight into research trends of interest to the Water Environment Federation and others interested in benthic, aquatic environments. Coverage of topics on bottom‐associated or attached algae and cyanobacteria, though not comprehensive, includes new methods, taxa new‐to‐science, nutrient dynamics, auto‐ and heterotrophic interactions, grazers, bioassessment, herbicides and other pollutants, metal contaminants, and nuisance, and bloom‐forming and harmful algae. Coverage of bacteria, also not comprehensive, focuses on the ecology of benthic biofilms and microbial communities, along with the ecology of microbes like Caulobacter crescentus, Rhodobacter, and other freshwater microbial species. Bacterial topics covered also include metagenomics and metatranscriptomics, toxins and pollutants, bacterial pathogens and bacteriophages, and bacterial physiology. Readers may use this literature review to learn about or renew their interest in the recent advances and discoveries regarding substratum‐associated microbiota.Practitioner points

This review of literature from 2019 on substratum‐associated microbiota presents highlights of findings on algae, cyanobacteria, and bacteria from primarily freshwaters.

Coverage of algae and cyanobacteria includes findings on new methods, taxa new to science, nutrient dynamics, auto‐ and heterotrophic interactions, grazers, bioassessment, herbicides and other pollutants, metal contaminants, and nuisance, bloom‐forming and harmful algae.

Coverage of bacteria includes findings on ecology of benthic biofilms and microbial communities, the ecology of microbes, metagenomics and metatranscriptomics, toxins and pollutants, bacterial pathogens and bacteriophages, and bacterial physiology.

Highlights of new, noteworthy and emerging topics build on those from 2018 and will be of relevance to the Water Environment Federation and others interested in benthic, aquatic environments