bluuebunny/crossref_metadata_2025_split huggingface dataset:
Complete and Versatile Post‐Synthetic Modification on Iron‐Triazole Spin Crossover Complexes: A Relevant Material Elaboration Method
Authors: Enríquez‐Cabrera Alejandro , Ridier Karl , Salmon Lionel , Routaboul Lucie , Bousseksou Azzedine 
Published: April 2021

AbstractIn this paper we study the post‐synthetic modification (PSM) reaction on solid spin crossover (SCO) [Fe(NH2trz)3]X2 (X=NO3, OTs, Cl, SO4, BF4) complexes with different substrates. The wide access to a diversity of functionalized complexes with imine, amide and carbamide groups from the same amino parent compound demonstrates the synthetic approach value of this method. The as‐obtained post‐synthetic complexes were studied by IR, solid NMR, elemental analyses, and powder X‐ray diffraction, and compared to the corresponding compounds obtained by direct synthesis (DS) routes. Moreover, after digestion of the complexes obtained by PSM reactions, the free ligands were characterized by NMR in solution, which allowed us to indirectly confirm the formation of complexes we wished to synthesize. The study reveals in numerous cases that a complete post‐synthetic modification is possible despite the structural cohesion that is established between the 1D coordination chains within these materials. Spin crossover properties of some complexes obtained by both methods are also reported and compared.
RGD Peptide‐Drug Conjugates as Effective Dual Targeting Platforms: Recent Advances
Authors: Battistini Lucia , Bugatti Kelly , Sartori Andrea , Curti Claudio , Zanardi Franca 
Published: April 2021

AbstractIn recent years, targeted therapies have raised increasing interest as effective strategies to improve therapeutic efficiency, reduce the impact of adverse side effects, and overcome drug resistance, particularly in the field of cancer chemotherapeutics. Many examples of RGD (Arg‐Gly‐Asp) peptide‐drug conjugates (PDCs) have been proposed as targeted drug delivery systems. These molecular hybrids embody high affinity ligands targeting disease signatures (overexpressed integrin receptors or specific integrin‐related pathways within diseased cells/tissues) connected to recognized therapeutic units by means of carefully designed linker‐spacer combinations, to ultimately control stability, physico‐chemical properties, timing, and localization of drug release. This account has collected and critically surveyed relevant contributions from the period of 2015 to the present day, wishing to provide a window open on new synthesis strategies facing the challenging issues of site‐selective drug delivery and dual drug targeting.
Synthesis of Azasugar–Sulfonamide conjugates and their Evaluation as Inhibitors of Carbonic Anhydrases: the Azasugar Approach to Selectivity
Authors: Pratesi Debora , Sodini Andrea , Matassini Camilla , Cardona Francesca , Angeli Andrea , Carta Fabrizio , Ferraroni Marta , Supuran Claudiu T. , Goti Andrea 
Published: April 2021

AbstractCarbonic Anhydrases (CAs; EC 4.2.1.1) are zinc metalloenzymes which play a pivotal role both in physiological and pathological processes in humans (h). Therefore, modulation of the activity of hCAs represents an appealing target for drug development, which is highly challenging due to the large number of isozymes expressed and the requirement in discovery of selective inhibitors. By following the “sugar approach” and in light of our recent disclosure of two selective hCAs inhibitors based on nitrogen containing glycomimetic–sulfonamide conjugates, twelve new azasugar−benzenesulfonamides have been synthesized. These compounds were prepared by connecting several benzenesulfonamides to a triazole armed azasugar, varying in the chain length and type of linking moiety (ureido, amido or thioureido) to probe their influence on the inhibition profile. The in vitro biological assays highlighted that such structural changes have remarkable effects on the hCAs inhibition profile. Several new compounds behave as selective inhibitors, and four of them are particularly effective on the therapeutically relevant hCAs II and VII isoforms.
An Overview of 4‐ and 5‐Halo‐1,2,3‐triazoles from Cycloaddition Reactions
Authors: Arenas José Laxio , Crousse Benoît 
Published: April 2021

Abstract1,2,3‐triazoles are important scaffolds in several fields, and there is still a demand to construct these compounds, most notably the disubstituted 4, 5 compounds. The latter are obtained in different ways, but the 4‐ and 5‐halo triazoles are generally the key intermediates in their synthesis. These halogenated compounds are an extraordinary platform leading to a great chemical diversity around the 4 and 5 positions. However, their own pathways are generally put aside at the expense of the substituted triazoles. This review is focused on the main synthesis of 5‐ and 4‐halo 1,2,3‐triazoles from cycloaddition followed or not by halogenation reaction. Unlike the halogens (iodine, bromine, and chlorine), the 5‐ and 4‐fluoro 1,2,3‐triazoles will be presented separately due to their relatively more difficult and still recently challenging synthesis.
Longitudinal comparisons of a whole‐mouth taste test to clinician‐rated and patient‐reported outcomes of dysgeusia postradiotherapy in patients with head and neck cancer and associations with oral intake
Authors: Messing Barbara Pisano , Ward Elizabeth C. , Lazarus Cathy , Ryniak Keri , Maloney Jessica , Thompson Carol B. , Kramer Elizabeth 
Published: April 2021

AbstractBackgroundAfter head and neck cancer (HNC) treatment, dysgeusia may be a barrier to oral intake. In this exploratory study, we prospectively examined taste perception, clinician‐rated (CRO) and patient‐reported (PRO) taste changes and their effect on oral intake postradiotherapy.MethodsTwenty‐eight patients were assessed at baseline, treatment weeks 2 and 4, and 1, 3, and 6 months post‐treatment using a whole‐mouth taste test and associated CRO and subjective PRO measures.ResultsGreater taste impairment was reflected by subjective than by a whole‐mouth taste test. The most significant and consistent decline occurred mid‐treatment. The Chemotherapy‐Induced Taste Alteration Scale (PRO) discomfort subscale correlated significantly with maintaining an oral diet, percent of oral intake, and appetite level from mid‐treatment to 6 months post‐treatment.ConclusionsPRO results indicated ongoing oral intake issues. Whole‐mouth taste tests may fail to fully reflect functional taste‐loss. Dysgeusia prevention and treatment methods are needed to improve patient outcomes.
What's Left for a Computational Chemist To Do in the Age of Machine Learning?
Authors: Kulik Heather J. 
Published: April 2021

AbstractMachine learning (ML) has become a central focus of the computational chemistry community. I will first discuss my personal history in the field. Then I will provide a broader view of how this resurgence in ML interest echoes and advances upon earlier efforts. Although numerous changes have brought about this latest wave, one of the most significant is the increased accuracy and efficiency of low‐cost methods (e. g., density functional theory or DFT) that have made it possible to generate large data sets for ML models. ML has also been used to bypass, guide, or improve DFT. The field of computational chemistry thus finds itself at a crossroads as ML both augments and supersedes traditional efforts. I will present what I believe the role of the computational chemist will be in this evolving landscape, with specific focus on my experience in the development of autonomous workflows in computational materials discovery for open‐shell transition‐metal chemistry.
Fagonia arabica extract as a safe‐environment green corrosion inhibitor for Cu in HNO3 solution
Authors: Fouda Abd El‐Aziz El‐Sayed , Ahmed Abd El‐Moneim Mohamed , El‐Darier Salama Mohamed , Badr Sherif Elsayed 
Published: April 2021

AbstractThe effect of Fagonia arabica as corrosion inhibitor for Cu in nitric acid solution was studied utilizing mass loss technique, potentiodynamic polarization measurement, electrochemical impedance spectroscopy method, and scanning electron microscopy (SEM); the inhibition efficiency was found to increase with increase in the concentration of inhibitor; the inhibitive effect of this inhibitor was explained based on adsorption metal surface, the adsorption effect follows Flory‐Huggins adsorption isotherm. The corrosion rate was calculated; the results revealed that F. arabica has good inhibition effect on Cu. The surface morphology of Cu metal was examined by employing various techniques such as atomic force microscopy (AFM) and SEM. The AFM results observed greater inhibition efficiency of F. arabica for Cu dissolution in the acid corrosive environment. The parameters for the corrosion procedure have also been determined and discussed.
X‐ray radiation monitor for measuring solids content in fluid fine tailings
Authors: Yu Bo , Wang Wei , Sraw Talwinder K. , Srivastava Tulika , Sedgwick Andrea , Junaid Abu , Gupta Manisha , Fedosejevs Robert , Tsui Y. Y. 
Published: April 2021

AbstractThe extraction of bitumen from oil sands produces fluid fine tailings (FFT) consisting mainly of water, sands, clay, and residual bitumen. Generally, devices with radioactive sources are used to measure the variation of FFT density or solids concentration inline, but to date there is no suitable device for in situ monitoring in tailings storage facilities such as large tailings ponds. In this study, an alternative method using high‐resolution spectrometry based on a low radiation intensity source and a cadmium telluride (CdTe) detector was used to measure the solids content in tailings samples based on X‐ray attenuation. The radiation source used in the experiment was a 1 μCi 133Ba. GEANT4, a Monte Carlo–based simulation code that calculates the transmission of radiation through matter, was used to simulate the results of this study and build calibration curves that can determine the solids content concentration based on measured sample composition. Experiments and simulations were performed on various concentrations of both actual FFT samples from tailings facilities and kaolin as a model material. Good agreement between the experimental and simulation results was observed, paving the way for a potential real‐time solids content measurement system that could be deployed over large areas to measure the settling of FFT in tailings ponds.
Financing the economy: The multidimensional influences of financial development on economic complexity
Authors: Nguyen Canh Phuc , Su Thanh Dinh 
Published: April 2021

AbstractThis study examines how financial development influences economic complexity, using a broad index of financial development. By utilising a global sample of 86 countries over the period 2002–2017 and applying several econometric techniques, we find that financial institutions and financial markets, as well as their sub‐indices (financial depth, financial access and financial efficiency), have significantly positive impacts on economic complexity. Interestingly, financial institutions have a stronger effect than financial markets, and it is the same with financial efficiency over financial access and financial depth. Three subsamples comprising 28 low‐ and lower‐middle‐income countries, 22 upper‐middle‐income countries and 36 high‐income countries are examined.
Metachromatic leukodystrophy: A single‐center longitudinal study of 45 patients
Authors: Fumagalli Francesca , Zambon Alberto A. , Rancoita Paola M. V. , Baldoli Cristina , Canale Sabrina , Spiga Ivana , Medaglini Stefania , Penati Rachele , Facchini Marcella , Ciotti Francesca , Sarzana Marina , Lorioli Laura , Cesani Martina , Natali Sora Maria Grazia , Del Carro Ubaldo , Cugnata Federica , Antonioli Gigliola , Recupero Salvatore , Calbi Valeria , Di Serio Clelia , Aiuti Alessandro , Biffi Alessandra , Sessa Maria 
Published: April 2021

AbstractIn this study, we characterize the natural course of metachromatic leukodystrophy (MLD), explore intra/inter group differences, and identify biomarkers to monitor disease progression. This is a longitudinal observational study. Genotype and characteristics at disease onset were recorded. Time‐to‐event analyses were performed to assess time to major disease‐related milestones in different subgroups. Longitudinal trajectories of nerve conduction velocities (NCV), brain MRI score, and brainstem auditory evoked responses (BAERs) were described. We recruited 22 late‐infantile, 14 early‐juvenile, 5 late‐juvenile, and 4 adult MLD patients. Thirty‐four were prospectively evaluated (median FU time 43 months). In late‐infantile patients, the attainment of independent walking was associated with a later age at dysphagia. In early‐juvenile, the presence of isolated cognitive impairment at onset was not a favorable prognostic factor. Late‐infantile and early‐juvenile subjects showed similar rapid loss of ambulation and onset of seizures, but late‐infantile displayed earlier loss of trunk control, dysphagia, and death. We found significant differences in all major disease‐related milestones (except death) between early‐juvenile and late‐juvenile patients. Late‐juvenile and adult patients both presented with a predominant cognitive impairment, mild/no peripheral neuropathy, lower brain MRI score at plateau compared to LI/EJ, and later cerebellar involvement. NCV and BAER were consistently severely abnormal in late‐infantile but not in older subjects, in whom both NCV and BAER were variably affected, with no deterioration over time in some cases. This study clarifies intra/inter group differences between MLD subtypes and provides additional indications regarding reliable clinical and instrumental tools to monitor disease progression and to serve as areference to evaluate the efficacy of future therapeutic interventions inthe different MLD variants.
Winter AOD trend changes over the Eastern Mediterranean and Middle East region
Authors: Shaheen Abdallah , Wu Renguang , Lelieveld Jos , Yousefi Robabeh , Aldabash Midyan 
Published: April 2021

AbstractThe present study documents the winter aerosol optical depth (AOD) trends over the Eastern Mediterranean and Middle East (EMME) region using MERRA‐2 and moderate‐resolution imaging spectroradiometer (MODIS) collection 6.1 data. A significant upward AOD trend was identified during the years 2000–2010, whereas the AOD followed a significant downward trend during the years 2010–2017. Our analysis indicates that aeolian dust is the main contributor to AOD changes. The winter AOD changes are related to meteorological factors over the EMME region. During the early period (2000–2010), a significant decrease in sea level pressure induced dry and hot southeasterly winds blowing from the desert regions in the Middle East toward the EMME, which increased the temperature and reduced the relative humidity, thus enhancing evaporation and promoting soil drying. In contrast, during the late period (2010–2017), a significant increase in sea level pressure, accompanied by an increase in the North Atlantic Oscillation (NAO) index, induced northwesterly winds from higher latitudes, which decreased the temperature and increased the relative humidity, reducing dust mobilization in the EMME, in particular, in Iraq and Egypt. This shows to what extent AOD trends in the EMME region are controlled by changing meteorological weather conditions.
Characterization of edible collagen casings in comparison with the ovine casing and their effect on sausage quality
Authors: Zając Marzena , Pająk Paulina , Skowyra Gabriela 
Published: April 2021

AbstractBACKGROUNDBovine hide underlayer is used to manufacture collagen casings for sausage production. Edible collagen casings and natural ovine casing (as a reference) were chosen for analysis. The collagen casings (intended for: A – breakfast sausages, B – scalded sausages and C – dried sausages) were manufactured with the use of glyoxal as a cross‐linking agent. The casings properties along with the quality of the sausages manufactured in those casings was analyzed.RESULTSCasing A had a higher swelling capacity and water solubility, a* and b* color parameters, and wet elongation at break values, as well as a lower shrinking temperature. The remaining mechanical and water parameters were comparable to other collagen casings. The ovine casing contained more water, and was redder and less yellow compared to the collagen casings, whereas swelling, solubility and water vapor permeability were higher. The sausages in casing A were the softest and had the highest a* and b* color parameters. The results of the sensory analysis indicate that the sausages in casing B exhibited the highest quality on a three‐point scale among the tested sausages and were also the most acceptable for judges. The ovine casing was graded as the hardest during cutting and also when in the mouth.CONCLUSIONBy contrast to the producer's descriptions, the collagen casings were similar with respect to many properties. The differences between sausages in collagen casings were not so distinct as might be expected. Despite our expectations, the sausages in the natural casing were not rated as the best compared to sausages in collagen casings in the sensory analysis. © 2021 Society of Chemical Industry.
Effect of storage states on stability of three organophosphorus insecticide residues on cowpea samples
Authors: Bian Yanli , Wang Boning , Liu Fengmao , Wang Yihan , Huang Hongwei 
Published: April 2021

AbstractBACKGROUNDThe stability of pesticide residues in stored samples is very important to ensure the quality of data about the residues. The evaluation of pesticide residues in food and environment samples is an important means to ensure food quality and protect consumers against potential dietary risks. Improper storage of pesticide residue samples may result in loss of pesticide and unreliable data, which could affect safety assessments.RESULTSThe influences of storage conditions, including temperature (−20 °C, 4 °C, and ambient temperature) and sample state (homogenized state and coarsely chopped state) on the storage stability of dichlorvos, malathion, and diazinon on cowpea were studied. Dichlorvos and malathion were more stable in an homogenized state than in a coarsely chopped state. At 4 °C, the residual dichlorvos in the coarsely chopped state and the homogenized state, respectively, was 12% and 69%; the residual malathion was 26% and 92%, respectively. Dichlorvos suffered a large loss of 89% and 59% for coarsely chopped and homogenized cowpea, even at −20 °C. It was obvious that the stability of dichlorvos and malathion were more affected by storage state than diazinon. The stability of diazinon was significantly affected by temperature. The effect of storage state and temperature on stability is likely to be correlated with enzymes in the matrix, such as superoxide dismutase (SOD), catalase (CAT), and peroxidase (POD).CONCLUSIONThe optimal stable storage conditions for three organophosphorus insecticides residues on cowpea were in the homogenized state and under a lower temperature. © 2021 Society of Chemical Industry.
Plasma‐activated water production and its application in agriculture
Authors: Guo Dingmeng , Liu Hongxia , Zhou Lei , Xie Jinzhuo , He Chi 
Published: April 2021

AbstractThe use of plasma‐activated water (PAW) treatment is a promising technology that has many advantages, such as high efficiency, flexibility, environmental safety, and no residue. Thus, PAW has been applied in the agriculture industry to increase agricultural production. The application of PAW technology in agricultural production should emphasize its systematic nature, controllability, and operability, making it practical. This review systematically illustrates the production of PAW and the factors influencing it. The application of PAW in agriculture and its mechanism are discussed, including the effect on seed germination, the promotion of plant growth, and the control of plant diseases and pests. The implications of PAW for agriculture production and some of the related challenges are discussed. This review provides a deeper understanding of the viability of PAW technology in agriculture production. © 2021 Society of Chemical Industry.
Proteomic analysis of metabolic mechanisms associated with fatty acid biosynthesis during Styrax tonkinensis kernel development
Authors: Wu Qikui , Chen Chen , Wang Xiaojun , Zhang Zihan , Yu Fangyuan , Guy Robert D 
Published: April 2021

AbstractBACKGROUNDStyrax tonkinensis is a white‐flowered tree with considerable potential as a feedstock source for biodiesel production from the oily seed contained within its nutlike drupes. Transcriptome changes during oil accumulation have been previously reported, but not concurrent changes in the proteome.RESULTSUsing proteomic analysis of samples collected at 50, 70, 100 and 130 days after flowering (DAF), we identified 1472 differentially expressed proteins (DEPs). Based on their expression patterns, we grouped the DEPs into nine clusters and analyzed the pathway enrichment. Proteins related to starch and sucrose metabolism were most abundant at 50 DAF. Proteins involved in fatty acid (FA) biosynthesis were mainly grouped into a cluster that peaked at 70 DAF. Proteins related to protein processing in endoplasmic reticulum had two major patterns, trending either upwards or downwards, while proteins involved in amino acid biosynthesis showed more complex relationships. We identified 42 key enzymes involved in lipid accumulation during kernel development, including the acetyl‐CoA carboxylase complex (ACC) and the pyruvate dehydrogenase complex (PDC). One oil body membrane protein, oleosin, continuously increased during kernel development.CONCLUSIONA regulatory network of oil accumulation processes was built based on protein and available transcriptome expression data, which were in good temporal agreement. This analysis placed ACC and PDC in the center of the network, suggesting that the glycolytic provision of substrate plays a central regulatory role in FA biosynthesis and oil accumulation. © 2021 Society of Chemical Industry.
Ultrasound‐assisted dual‐cloud point extraction with high‐performance liquid chromatography‐hydride generation atomic fluorescence spectrometry for mercury speciation analysis in environmental water and soil samples
Authors: Xie Meiyi , Hao Xiaotang , Jiang Xun , Liu Weiting , Liu Tiantian , Zheng Han , Wang Mei 
Published: April 2021

AbstractA method for simultaneous preconcentration and determination of mercury species in water and soil samples was established using high‐performance liquid chromatography with hydride generation atomic fluorescence spectrometry after ultrasound‐assisted dual‐cloud point extraction. The extraction process was divided into two steps. In the first cloud point extraction, inorganic mercury and methylmercury formed chelates with sodium diethyldithiocarbamate and were extracted into Triton X‐114 micelles. In the second stage, a displacement reaction between sodium diethyldithiocarbamate‐inorganic mercury/methylmercury and l‐cysteine occurred, and the analytes entered the l‐cysteine aqueous solution under ultrasonication. This aqueous solution was directly introduced to the high‐performance liquid chromatography with hydride generation atomic fluorescence spectrometry and the detection was completed within 6 min. Under the optimum experimental conditions, the linear range was 0.10–5.0 μg/L (r ≥0.9993) for inorganic mercury and methylmercury, and the enhancement factors were 15.7 for inorganic mercury and 6.35 for methylmercury. The limits of detection for inorganic mercury and methylmercury were 0.004 and 0.016 μg/L, respectively. The approach was successfully applied to the determination of trace inorganic mercury and methylmercury in water and soil samples with good recoveries (85.3–110%). This method solved the problem of peak fusion of the two analytes and was successfully applied to the speciation analysis of mercury.