bluuebunny/crossref_metadata_2025_split huggingface dataset:
Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies
Authors: Johnson Jino , Yardily Amose 
Published: October 2021

AbstractA thiazole‐based chalcone ligand and its bidentate Co(II), Ni(II), Cu(II), and Zn(II) complexes of general formula [M (DMTP)2], (DMTP = (E)‐3‐(3,4‐dimethoxyphenyl)‐1‐(thiazol‐2‐yl)prop‐2‐en‐1‐one) have been synthesized. The compounds were characterized by elemental analyses, molar conductance, fourier‐transform infrared (FTIR) spectra, 1H NMR, 13C NMR, mass, UV–Vis., magnetic susceptibility, and thermal and powder X‐ray diffraction (XRD) techniques. Based on spectral data, tetrahedral geometry is assigned for Co(II), Ni(II), and Zn(II) complexes. Square planar geometry was observed for Cu(II) complex. Molecular geometries of the compounds were fully optimized with density functional theory (DFT) computations. Additionally, the Lewis base character of DMTP, flexibility toward metal ions, structural stabilization on coordination, frontier molecular orbitals (FMO), quantum chemical parameters, and theoretical vibrational frequencies were evaluated. The antibacterial and antifungal (in vitro and in silico) activities of the complexes were studied and compared with those of DMTP. Finally, the metal(II) complexes of DMTP were successfully used to enhance the removal of methylene blue (MB) dye from an aqueous solution.
The challenge of detecting adverse events in adults with autism spectrum disorder who have intellectual disability
Authors: Ballester Pura , Espadas Cristina , Londoño Ana C. , Almenara Susana , Aguilar Victor , Belda Cesar , Pérez Enrique , Muriel Javier , Peiró Ana M. 
Published: October 2021

AbstractAdults with autism spectrum disorder (ASD) and associated intellectual disability (ID) take a high number of different psychotropic drugs simultaneously. Nowadays, little is known about this multidrug pattern efficacy and safety. The present study has endeavored to fill this gap creating a local pharmacovigilance system. A 36‐month, retrospective and prospective, observational, and multicenter pharmacovigilance study was carried out in adults with ASD and ID (n = 83). Information regarding ongoing medications (polypharmacy: taking simultaneously >4 drugs; safety profile: adverse events' number, adverse drug reactions' number, and affected system; and observed‐to‐expected [O/E] ratio using the summary of product characteristics), and current diagnoses were recorded. A median of four ongoing medications per participant was registered, half of the sample was under polypharmacy regimen. Regarding all ongoing medications, 50% were antipsychotic drugs, and 47% of participants had >1 antipsychotic prescribed. In contrast, only 64 adverse events were identified from electronic health records, mostly due to risperidone. Half of them were related either to nervous or metabolic systems, and almost a third were not previously described in the corresponding drug summary of products characteristics. Extrapyramidalism, gynecomastia, hypercholesterolemia, and urinary retention were some AEs that occurred more frequently than expected (O/E ratio > 6 times) according to our data. The highest O/E ratio scores (>120 times) were for hypercholesterolemia and rhabdomyolysis caused by valproic acid. According to the number of adverse events and adverse drug reactions reported in electronic health records locally and nationally by clinicians, we need to increase awareness about medications safety.Lay SummaryA 36‐month study in adults with autism, ID, and polypharmacy (>4 drugs) was done to investigate drug safety on everyone. A median of four medications per person was registered, half were antipsychotic drugs, and 47% of participants had >1 antipsychotic medication simultaneously. Only 64 adverse events were identified from electronic health records, mostly due to risperidone. Half of them were related to nervous or metabolic systems and a third were not previously described in the drug information sheet.
New Insights into Structural Evolution of LiNiO2 Revealed by Operando Neutron Diffraction
Authors: Chien Po‐Hsiu , Wu Xianyang , Song Bohang , Yang Zhijie , Waters Crystal K. , Everett Michelle S. , Lin Feng , Du Zhijia , Liu Jue 
Published: October 2021

AbstractInvited for this month's cover picture is the group of Jue Liu and co‐workers. The front cover shows the operando neutron diffraction study of structural evolution of LiNiO2 cathode in a jelly‐type full cell. The anomalous increase of Ni−O bond length at high degrees of charge is successfully captured, bringing new insights into the structure and electronic structure evolution of LiNiO2 at deep charging states. Read the full text of the Article at 10.1002/batt.202100135.
Trust and commitment: Effect of applying consumer data rights on U.S. Consumers' attitudes toward online retailers in big data era
Authors: Willis Brooke , Jai Tunmin (Catherine) , Lauderdale Mitzi 
Published: October 2021

AbstractApplying the Commitment‐Trust Theory, this study investigates how a U.S.‐based online retailer's choice to apply (or not to apply) General Data Protection Regulation (GDPR) data subject rights to consumers in the United States affect the retailer‐customer relationship. This study conducted an online survey through Amazon Mechanical Turk (MTurk) with a total of 659 respondents. The findings provide empirical evidence that consumers perceived higher trust and lower privacy concerns toward online retailers when a retailer voluntarily applied the GDPR consumer data rights to U.S. consumers, thereby increasing brand commitment. The post hoc analyzes also revealed that when a global retailer chose to apply the GDPR consumer data rights to U.S. customers, the respondents' comments exhibited positive emotions and indicated they would be more willing to give the retailer their future business. These results are particularly relevant to international marketers and brands that serve both European and U.S. consumers.
Biomimetic DNA Nanotechnology to Understand and Control Cellular Responses
Authors: Sethi Soumya , Sugiyama Hiroshi , Endo Masayuki 
Published: October 2021

AbstractAt the cellular level, numerous nanocues guide the cells to adhere, interact, proliferate, differentiate, etc. Understanding and manipulating the cellular functions in vitro, necessitates the elucidation of these nanocues provided to the cells by the extracellular matrix (ECM), neighbouring cells or in the form of ligands. DNA nanotechnology is a biocompatible, flexible and a promising molecular level toolkit for mimicking cell‐cell and cell‐matrix interactions. In this review, we summarize various advances in cell‐matrix, cell‐cell and cell receptor‐ligand interactions using DNA nanotechnology as a tool. We also provide a brief outlook on the current challenges and the future potentials of these DNA‐based nanostructures so as to inspire novel innovations in the field.
Predictive Engineering of Class I Terpene Synthases Using Experimental and Computational Approaches
Authors: Leferink Nicole G. H. , Scrutton Nigel S. 
Published: October 2021

AbstractTerpenoids are a highly diverse group of natural products with considerable industrial interest. Increasingly, engineered microbes are used for the production of terpenoids to replace natural extracts and chemical synthesis. Terpene synthases (TSs) show a high level of functional plasticity and are responsible for the vast structural diversity observed in natural terpenoids. Their relatively inert active sites guide intrinsically reactive linear carbocation intermediates along one of many cyclisation paths via exertion of subtle steric and electrostatic control. Due to the absence of a strong protein interaction with these intermediates, there is a remarkable lack of sequence‐function relationship within the TS family, making product‐outcome predictions from sequences alone challenging. This, in combination with the fact that many TSs produce multiple products from a single substrate hampers the design and use of TSs in the biomanufacturing of terpenoids. This review highlights recent advances in genome mining, computational modelling, high‐throughput screening, and machine‐learning that will allow more predictive engineering of these fascinating enzymes in the near future.
Impacts of Particle Properties on Gas Holdup under Four Flow Regimes in Three‐Phase Bubble Columns
Authors: Li Weiling , Zhou Genfu , Sun Jian , Guo Yafei , Wang Ruilin 
Published: October 2021

AbstractThe impacts of the solid volume fraction Vs and particle size dp on the total and local gas holdups in gas‐liquid‐solid bubble columns under different flow regimes were investigated. The flow regimes discussed were the discrete bubble regime (DBR), transition regime (TR), bubble coalescence regime (BCR), and strong turbulent regime (STR). The results demonstrated that the bed average gas holdup εg decreased with higher solid volume fraction in DBR, TR, and BCR. The increment of the solid volume fraction promoted bubble coalescence and also can enhance the particle effect on the average gas holdup. The εg changed slightly when shifting the Vs or dp in STR. A new correlation for εg was developed considering the particle properties and the flow regimes studied.
Incorporation of β‐Alanine in Cu(II) ATCUN Peptide Complexes Increases ROS Levels, DNA Cleavage and Antiproliferative Activity**
Authors: Heinrich Julian , Bossak‐Ahmad Karolina , Riisom Mie , Haeri Haleh H. , Steel Tasha R. , Hergl Vinja , Langhans Alexander , Schattschneider Corinna , Barrera Jannis , Jamieson Stephen M. F. , Stein Matthias , Hinderberger Dariush , Hartinger Christian G. , Bal Wojciech , Kulak Nora 
Published: October 2021

AbstractRedox‐active Cu(II) complexes are able to form reactive oxygen species (ROS) in the presence of oxygen and reducing agents. Recently, Faller et al. reported that ROS generation by Cu(II) ATCUN complexes is not as high as assumed for decades. High complex stability results in silencing of the Cu(II)/Cu(I) redox cycle and therefore leads to low ROS generation. In this work, we demonstrate that an exchange of the α‐amino acid Gly with the β‐amino acid β‐Ala at position 2 (Gly2→β‐Ala2) of the ATCUN motif reinstates ROS production (•OH and H2O2). Potentiometry, cyclic voltammetry, EPR spectroscopy and DFT simulations were utilized to explain the increased ROS generation of these β‐Ala2‐containing ATCUN complexes. We also observed enhanced oxidative cleavage activity towards plasmid DNA for β‐Ala2 compared to the Gly2 complexes. Modifications with positively charged Lys residues increased the DNA affinity through electrostatic interactions as determined by UV/VIS, fluorescence, and CD spectroscopy, and consequently led to a further increase in nuclease activity. A similar trend was observed regarding the cytotoxic activity of the complexes against several human cancer cell lines where β‐Ala2 peptide complexes had lower IC50 values compared to Gly2. The higher cytotoxicity could be attributed to an increased cellular uptake as determined by ICP‐MS measurements.
In Situ Observation of Ferroelastic Domain and Phase Transition in a Three‐Dimensional Molecular Crystal
Authors: Cheng Sai‐Nan , Ding Kun , Zhang Tie , Zhang Zhi‐Xu , Su Chang‐Yuan , Ge Jia‐Zhen , Zhang Yi , Fu Da‐Wei 
Published: October 2021

AbstractMassive efforts have been devoted to designing molecular ferroic materials by molecular modification. For molecular ferroelastic, previous work is focused on the temperature‐dependent ferroelastic domains, however, few are related to controlling the ferroelastic domain by the stress. Inspired by the “quasi‐spherical theory” and fluorination effect, we designed a more flexible (MedabcoF)2+ (MedabcoF=1‐fluoro‐4‐methyl‐1,4‐diazoniabicyclo[2.2.2]octane) cation by introducing a methyl group and a fluorine atom at the two symmetrical ends of the Dabco (1,4‐diazoniabicyclo[2.2.2]octane) and synthesized a hybrid 3D perovskite (MedabcoF)Rb(BF4)3 (1) which displays three reversible phase transitions accompanying dual ferroelastic behavior. Besides, it not only exhibits ferroelastic domains switching by the thermal stimulation, and the sensitive reaction of in situ domains under the stress of it is also realized. This work not only achieves a force‐controlled ferroelastic domain but develops a more profound comprehension of the relationship between the thermal motion behavior of guest cations and the intriguing properties of materials.
Diverse Ring‐seco Limonoids from Munronia unifoliolata and Their Biological Activities
Authors: Sun Yunpeng , Li Qiurong , Cui Letian , Tang Pengfei , Li Yongyi , Kong Lingyi , Luo Jun 
Published: October 2021

Comprehensive SummaryTwenty‐two new limonoids, mufolinoids A—V (1—22), including six rings A, B‐seco limonoids (1—6), twelve ring A‐seco limonoids (7—18), four ring‐intact limonoids (19—22), together with thirteen known compounds (23—35) were isolated from Munronia unifoliolata. Their structures including absolute configurations were elucidated by combination of NMR, HR‐MS, single‐crystal X‐ray diffraction and calculations of ECD and NMR technologies. Compounds 24, 25, 33, 34 could be significantly reversed the multidrug resistance of MCF‐7/doxorubicin (DOX) cells, and the reversal fold (RF) was much higher than that of positive drug Verapamil. Compounds 24, 28, and 29 exhibited significant anti‐inflammatory activity with the IC50 values in the range of 17.7—39.4 μmol/L. Furthermore, compound 29 could markedly inhibit the release of IL‐1β by inhibiting the initiation and assembly of NLRP3 inflammasome, which demonstrates the great potential of limonoids as an anti‐inflammatory agent.
Blood Pressure Recovery After Dobutamine Antagonism: Partial With Landiolol, None With Esmolol
Authors: Krumpl Günther , Ulč Ivan , Trebs Michaela , Kadlecová Pavla , Hodisch Juri , Husch Bernhard 
Published: October 2021

AbstractWe investigated the hemodynamic effects of 2 short‐acting β1‐blockers, landiolol and esmolol, in the continuous presence of dobutamine in a prospective, single‐center, randomized, crossover study in 16 healthy White volunteers. Dobutamine was infused at a rate sufficient to increase the heart rate by at least 30 beats per minute, followed by a 60‐minute infusion of 50 μg/kg/min esmolol or 10 μg/kg/min landiolol on top of the unchanged dobutamine infusion. Concentrations of β‐blockers and their metabolites in blood, heart rate, and blood pressure were followed for 180 minutes. Landiolol reduced the dobutamine‐induced heart rate and blood pressure increases better than esmolol. After discontinuation of β‐blocker administration, heart rate recovered swiftly to preinfusion values in both study arms. Systolic and diastolic blood pressure recovered partially after landiolol but showed a continued reduction after esmolol. No serious adverse events were observed. The heart rate effect is characteristic for β‐blockers, whereas the blood pressure effects are likely due to direct and indirect β‐blocker effects as well as influences on various ion channels. This may explain why landiolol that is devoid of effects on renin and sodium, calcium, and potassium channels behaves different from esmolol with respect to blood pressure recovery.
Real‐Time, In Vivo Measurement of Protein Kinase A Activity in Deep Brain Structures Using Fluorescence Lifetime Photometry (FLiP)
Authors: Lodder Bart , Lee Suk Joon , Sabatini Bernardo L. 
Published: October 2021

AbstractThe biochemical state of neurons, and of cells in general, is regulated by extracellular factors, including neurotransmitters, neuromodulators, and growth hormones. Interactions of an animal with its environment trigger neuromodulator release and engage biochemical transduction cascades to modulate synapse and cell function. Although these processes are thought to enact behavioral adaption to changing environments, when and where in the brain they are induced has been mysterious because of the challenge of monitoring biochemical state in real time in defined neurons in behaving animals. Here, we describe a method allowing measurement of activity of protein kinase A (PKA), an important intracellular effector for neuromodulators, in freely moving mice. To monitor PKA activity in vivo, we use a genetically targeted sensor (FLIM‐AKAR) and fluorescence lifetime photometry (FLiP). This article describes how to set up a FLiP system and obtain robust recordings of net PKA phosphorylation state in vivo. The methods should be generally useful to monitor other pathways for which fluorescence lifetime reporters exist. © 2021 Wiley Periodicals LLC.Basic Protocol 1: Building a FLiP systemBasic Protocol 2: FLIM‐AKAR viral injection and fiber implantation for FLiP measurementBasic Protocol 3: Performing measurements using FLiP
Discovery in clinical and translational medicine
Authors: Wang Diane C , Wang Xiangdong 
Published: October 2021

AbstractWith the rapid development of biotechnologies and deep improvement of knowledge, “Discovery” is the initial period and source of innovation of clinical and translational medicine. The international journal of Clinical and Translational Discovery serves to highlight unknown or unclear aspects of clinical and translational medicine‐associated knowledge, technologies, mechanisms, and therapies (https://onlinelibrary.wiley.com/journal/27680622). The Discovery aims to define the interaction between genes, proteins, and cells, and explore molecular mechanisms of intercommunication and inter‐regulation. More discoveries of technologies and equipment are expected to improve method sensitivity, specificity, stability, analysis, and clinical significance. The first priority of Clinical and Translational Discovery is to turn gene‐, protein‐, drug‐, cell‐, and interaction‐based discoveries into health advancements. Clinical and Translational Discovery highly focuses on the discoveries of biological therapies and precision medicine‐based therapy elicited from computational chemistry, DNA libraries, target‐dependent small molecular drugs, high‐throughput screening, vaccination, immune therapy, cell implantations, gene editing, and RNA‐ or protein‐based inhibitors. Thus, Clinical and Translational Discovery sincerely welcome you to join and share the rapid development and future successes to come.
Advances in the detection of growth hormone releasing hormone synthetic analogs
Authors: Memdouh Siham , Gavrilović Ivana , Ng Kelsey , Cowan David , Abbate Vincenzo 
Published: October 2021

AbstractThe administration of growth hormone releasing hormone (GHRH) and its synthetic analogs is prohibited by the World Anti‐Doping Agency (WADA). Although there is evidence of their use, based on admissions and intelligence, they do not appear to have been found in anti‐doping samples by WADA accredited laboratories. This might be due to their small concentration in urine and limited knowledge about their metabolism, especially for unapproved synthetic analogs. This study investigates the in vitro metabolism and detection of four of the larger GHRH synthetic analogs (sermorelin, tesamorelin, CJC‐1295, and CJC‐1295 with drug affinity complex) in fortified urine. Nineteen major in vitro metabolites were identified, selected for synthesis, purified, and characterized in house. These were used as reference materials to spike into urine together with commercially available parent peptides and a metabolite of sermorelin (sermorelin(3‐29)‐NH2) to develop a sensitive liquid chromatography‐tandem mass spectrometry method for their detection to help prove GHRH administration. Limits of detection of the target peptides were generally 1 ng/ml (WADA required performance limit) or less.
Nenitzescu Synthesis of 5‐Hydroxyindoles with Zinc, Iron and Magnesium Salts in Cyclopentyl Methyl Ether
Authors: Satta Giuseppe , Usala Elena , Solinas Angelo , Römer Melina , Livesi Marco , Pira Giovanni Michele , Beccu Andrea , Carboni Silvia , Gaspa Silvia , De Luca Lidia , Pisano Luisa , Azzena Ugo , Carraro Massimo 
Published: October 2021

AbstractIn this work, mild Lewis acids and low environmental impact solvents were investigated for Nenitzescu synthesis. Cyclopentyl methyl ether can be used at room temperature in substitution of halogenated solvents with zinc, iron and magnesium salts as homogeneous catalysts to give 5‐hydroxyindoles in fair to good yields. The reaction features a straightforward workup and excellent solvent recycle.
Enantioselective Allylation of Cyclic and In Situ Formed N‐Unsubstituted Imines with Tetraol‐Protected Allylboronates
Authors: Ullrich Patrick , Schlamkow Max A. , Choi Ching‐Yi , Kerkenpaß Hannah , Henßen Birgit , Pietruszka Jörg 
Published: October 2021

AbstractTetraol‐protected α‐chiral allylboronates are utilized in diastereo‐ and enantioselective transformations of cyclic imines (up to 98 %, d.r. 97 : 3, e.r. 99 : 1). An application to in situ formed N‐unsubstituted imines gives in a consecutive one‐pot sequence selective access to all four stereoisomers of the homoallylamine within minutes (up to 88 %, d.r. 81 : 19, e.r. 99 : 1). These results underline the usability, tuneability and stability of tetraol‐based allylboronates.
Laboratory and Field Experimental Validation of Two Different Predation Sensors for Instrumenting Acoustic Transmitters in Fisheries Research
Authors: Lennox Robert J , Nilsen Cecilie I , Nash Ainslie , Hanssen Erlend M , Johannesen Hilde L , Berhe Saron , Barlaup Bjørn , Wiik Vollset Knut 
Published: October 2021

Abstract
We validated the performance of two types of predation sensors on acoustic telemetry transmitters in a combined field and laboratory study design using juvenile Atlantic Salmon Salmo salar and a predator large Brown Trout Salmo trutta. One tag model was outfitted with an acid-sensitive predation sensor, and the other was equipped with a tilt-based orientation sensor. We found similar response times for the two tag types to identify a predation event (time between known ingestion of a tagged fish and triggering of the predation sensor). However, the orientation sensor model was more accurate in laboratory trials, correctly identifying 100% of events in which predators were fed the tagged fish, whereas correct identification of predation events was 50% for the acid-sensitive sensor in similar trials. The acid-sensitive tags were smaller (0.65 g in air), and all 10 were eventually expelled by predators in the laboratory (2–22 d after tag ingestion). By contrast, only two of five tags with orientation sensors (1.4 g in air) were expelled in a similar period (13 and 16 d after tag ingestion). Both tags had distinct benefits: acid-sensitive sensor tags were very small, and orientation sensor tags were seemingly more accurate and transmitted raw orientation data to receivers for postprocessing.
Anwendungsfälle des Fachmodells Baugrund – Empfehlung Nr. 3 des Arbeitskreises 2.14 der DGGT „Digitalisierung in der Geotechnik“
Authors: Molzahn Michael , Bauer Jörg , Henke Sascha , Tilger Klaus 
Published: October 2021

AbstractDie dritte Empfehlung des Arbeitskreises 2.14 der DGGT „Digitalisierung in der Geotechnik“ definiert die wesentlichen Anwendungsfälle zur Umsetzung mit dem Fachmodell Baugrund. Anwendungsfälle beschreiben abgegrenzte, spezielle Projektleistungen im Lebenszyklus eines Bauprojekts hinsichtlich ihres Zwecks sowie deren Bearbeitungsinhalte und sind im BIM‐Kontext zu standardisieren. Dazu sind die vom BMVI für Infrastrukturbauwerke bereits identifizierten und exemplarisch beschriebenen Anwendungsfälle mit Blick auf einzelne Fachdisziplinen auszugestalten, zu konkretisieren und zu ergänzen. Für das Fachmodell Baugrund ergeben sich damit Anwendungsfälle, die unmittelbar mit diesem umgesetzt werden können, bei denen das Fachmodell Baugrund einen Teil der erforderlichen Eingangsdaten darstellt oder bei denen eine Ableitung (Schnitt) daraus verwendet wird. Bei der Umsetzung konkreter Bauprojekte findet vom Auftraggeber eine Auswahl aus standardisierten Anwendungsfällen statt, die Bestandteil der Auftraggeber‐Informationsanforderungen (AIA) werden. Damit verbunden sind Anforderungen an die digitalen Liefergegenstände zu bestimmten Entwicklungsstufen des Fachmodells Baugrund.