bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Characterization, Antioxidant and Cytotoxic Activities of the Edible Fruits of Brosimun gaudichaudii Trécul, a Native Plant of the Cerrado Biome
Authors: Mickely W. Engelbrecht Luma , Vicente Ribeiro Reginaldo , Cristiane Yoshida Nídia , dos Santos Gonçalves Valéria , Pavan Eduarda , Tabajara de Oliveira Martins Domingos , Luiz dos Santos Érica 
Published: May 2021

AbstractIn Brazil, there is a large diversity of species of small edible fruits that are considered sources of nutrients and functional properties. They present a high innovation domain for the pharmaceutical, cosmetic and food industries due to their health‐promoting properties. Edible fruits from Brosimum gaudichaudii (Moraceae) are widely consumed and used in folk medicine and in feed by the population of the Brazilian Cerrado. Nevertheless, detailed information on the chemical fingerprint, antiradical activity and safety aspects of these fruits is still unknown. Thus, the aim of this work was to investigate the bioactive compounds of hydroethanolic extracts of fruits from Brosimum gaudichaudii using high‐performance liquid chromatography combined with mass spectrometry using electrospray ionization (HPLC ESI‐MS). Eighteen different compounds, including flavonoids, coumarins, arylbenzofurans, terpenoids, stilbenes, xanthones and esters, were detected. Moreover, the study indicated that the hydroethanolic extract of fruits from B. gaudichaudii presented low scavenging activity against 2,2‐diphenyl‐1‐picrylhydrazyl radicals (IC50>800 μg mL−1) and was cytotoxic (IC50<30 μg mL−1) in Chinese hamster ovary cells (CHO−K1) by an in vitro assay. This is the first report of the chemical profile, antioxidant activity and cytotoxic properties of the hydroethanolic extract of fruits from B. gaudichaudii.
Polyphenolic Composition and in Vitro Antihypertensive and Anti‐Inflammatory Effects of Cuphea lindmaniana and Cuphea urbaniana
Authors: Santos Marí C. , Soares Krissie D. , Beltrame Betina M. , Toson Natally S. B. , do Carmo B. Pimentel Maria , Bordignon Sérgio A. L. , Apel Miriam A. , Mendez Andreas S. L. , Henriques Amélia T. 
Published: May 2021

AbstractThe present study investigates the chemical composition, anti‐inflammatory, and antihypertensive activities, in vitro, from extracts of Cuphea lindmaniana and Cuphea urbaniana leaves. The extraction was performed ultrasound‐assisted, and UHPLC/MS analysis was in positive mode ionization. The anti‐inflammatory activity of the extracts and miquelianin were assayed at concentrations 0.001–10 μg/mL by chemotaxis on rat polymorphonuclear neutrophils. The antihypertensive activity was performed by angiotensin‐converting enzyme (ACE) inhibition. From the nineteen proposed compounds, six of them are described for the first time in this genus. The extracts displayed antichemotactic effect with a reduction of 100 % of the neutrophil migration, in vitro, in most concentrations. The ACE‐inhibition presented results ranging from 19.58 to 22.82 %. In conclusion, C. lindmaniana and C. urbaniana extracts contain a rich diversity of flavonoids and display in vitro anti‐inflammatory and antihypertensive potential. Thus, this study could serve as a scientific baseline for further investigation, on developmental novel products with therapeutic actions.
Multifunctional Mulberry‐like BiVO4−Bi2O3 p‐n Heterostructures with Enhanced both Photocatalytic Reduction and Oxidation Activities
Authors: Huang Lei , Hou Dongfang , Gan Shenglong , Qiao Xiu‐qing , Li Dong‐sheng 
Published: May 2021

AbstractRationally engineered p‐n heterojunctions with the extensive heterogeneous interfaces is a promising method to pursue high charge carrier mobility and excellent photocatalytic activity in a wide range of applications. A porous mulberry‐like BiVO4−Bi2O3 composite with p‐n heterojunctions was synthesized via a one‐pot hydrothermal approach. There exist intimate interfaces between the two semiconductors because of the in situ growth condition. The as‐obtained BiVO4−Bi2O3 heterojunctions exhibit excellent photocatalytic performance not only for CO2 and Cr(VI) reduction, but also for NO removal under visible light irradiation in contrast to pure BiVO4. The CH4 and CO yields for CO2 reduction reaches 13.16 μmol g−1 and 1.68 μmol g−1, about 47 and 25.7 times higher than that of pure BiVO4, and the highest apparent rate constant is about 56 times than that of BiVO4 in the process of Cr(VI) reduction. Further detailed characterization reveals that the enhanced and stable photocatalytic reduction and oxidation activities can be attributed to the efficient transfer and spatial separation of the photo‐induced carriers, resulting from not only p‐n heterojunctions with matched band structures, but also intimate contact and the abundant interfaces between BiVO4 and Bi2O3.
Extraction of Catalyst Design Heuristics from Random Catalyst Dataset and their Utilization in Catalyst Development for Oxidative Coupling of Methane
Authors: Nakanowatari Sunao , Nguyen Thanh Nhat , Chikuma Hiroki , Fujiwara Aya , Seenivasan Kalaivani , Thakur Ashutosh , Takahashi Lauren , Takahashi Keisuke , Taniike Toshiaki 
Published: May 2021

AbstractIn the oxidative coupling of methane (OCM), the activation of methane and the suppression of deep oxidation are in a persistent trade‐off relationship, and a catalyst design strategy that balances the activity and the selectivity is desired. In this study, we analyzed a random catalyst dataset for OCM that was earlier obtained by high‐throughput experimentation, and extracted heuristics such as elements, supports, and their combinations related to methane activation at a low temperature and selective formation of C2 compounds at a high temperature. The obtained heuristics were used for catalyst development. The most effective was the use of a mixed support between La2O3 and BaO, which improved the low‐temperature activity, the high‐temperature selectivity, as well as the maximum C2 yield. It was considered that La2O3 acted as a heater and helped low‐temperature operation of BaO, which is highly selective but not active at a low temperature.
Sulfur‐Vacancy Defective MoS2 as a Promising Electrocatalyst for Nitrogen Reduction Reaction under Mild Conditions
Authors: Liu Bingping , Ma Chaoqun , Liu Da , Yan Shihai 
Published: May 2021

AbstractDeveloping low‐cost and efficient nanomaterials to transform nitrogen to ammonia under mild conditions is an attractive topic in chemistry and is significant for sustaining agriculture and life. In this work, the catalytic performance of three types of MoS2 electrocatalysts is systematically investigated. The density of states shows noticeable improvement in the electrical conductivity for sulfur‐vacancy defective MoS2 (VS‐MoS2) than that of pure MoS2, as it facilitates the following electrocatalytic nitrogen reduction reaction (NRR). VS‐MoS2 possesses excellent NRR catalytic performance with a limiting potential of −0.48 V, an outstanding NH3 average yield of 29.55 μg h−1 mgcat.−1 at −0.5 V versus reversible hydrogen electrode (RHE), and a high faraday efficiency of 4.58 % at −0.3 V vs RHE. The hydrogenation of *N‐NH to *NH‐NH is the rate determining step of the enzymatic mechanism. These results demonstrate the feasibility of VS‐MoS2 for electrocatalytic ammonia synthesis.
Correlation between the Dynamics of Nanoconfined Water and the Local Chemical Environment in Calcium Silicate Hydrate Nanominerals
Authors: Musumeci Valentina , Goracci Guido , Sanz Camacho Paula , Dolado Jorge S. , Aymonier Cyril 
Published: May 2021

AbstractCalcium silicate hydrates are members of a large family of minerals with layered structures containing pendant CaOH and SiOH groups that interact with confined water molecules. To rationalize the impact of the local chemical environment on the dynamics of water, SiOH‐ and CaOH‐rich model nanocrystals were synthesized by using the continuous supercritical hydrothermal method and then systematically studied by a combination of spectroscopic techniques. In our comprehensive analysis, the ultrafast relaxation dynamics of hanging hydroxy groups can be univocally assigned to CaOH or SiOH environments, and the local chemical environment largely affects the H‐bond network of the solvation water. Interestingly, the ordered “ice‐like” solvation water found in the SiOH‐rich environments is converted to a disordered “liquid‐like” distribution in the CaOH‐rich environment. This refined picture of the dynamics of confined water and hydroxy groups in calcium silicate hydrates can also be applied to other water‐containing materials, with a significant impact in many fields of materials science.
Methyl‐Induced Polarization Destabilizes the Noncovalent Interactions of N‐Methylated Lysines
Authors: Rahman Sanim , Wineman‐Fisher Vered , Nagy Péter R. , Al‐Hamdani Yasmine , Tkatchenko Alexandre , Varma Sameer 
Published: May 2021

AbstractLysine methylation can modify noncovalent interactions by altering lysine's hydrophobicity as well as its electronic structure. Although the ramifications of the former are documented, the effects of the latter remain largely unknown. Understanding the electronic structure is important for determining how biological methylation modulates protein−protein binding, and the impact of artificial methylation experiments in which methylated lysines are used as spectroscopic probes and protein crystallization facilitators. The benchmarked first‐principles calculations undertaken here reveal that methyl‐induced polarization weakens the electrostatic attraction of amines with protein functional groups – salt bridges, hydrogen bonds and cation‐π interactions weaken by as much as 10.3, 7.9 and 3.5 kT, respectively. Multipole analysis shows that weakened electrostatics is due to the altered inductive effects, which overcome increased attraction from methyl‐enhanced polarizability and dispersion. Due to their fundamental nature, these effects are expected to be present in many cases. A survey of methylated lysines in protein structures reveals several cases in which methyl‐induced polarization is the primary driver of altered noncovalent interactions; in these cases, destabilizations are found to be in the 0.6–4.7 kTrange. The clearest case of where methyl‐induced polarization plays a dominant role in regulating biological function is that of the PHD1‐PHD2 domain, which recognizes lysine‐methylated states on histones. These results broaden our understanding of how methylation modulates noncovalent interactions.
Tune the Fluorescence and Electrochemiluminescence of Graphitic Carbon Nitride Nanosheets by Controlling the Defect States
Authors: Jiao Yajie , Hu Rongjing , Wang Qian , Fu Fengfu , Chen Lichan , Dong Yongqiang , Lin Zhenyu 
Published: May 2021

AbstractThe effects of defect states on the fluorescence (FL) and electrochemiluminescence (ECL) properties of graphite phase carbon nitride (g‐CN) are systematically investigated for the first time. The g‐CN nanosheets (CNNSs) obtained at different condensation temperatures are used as the study models. It can be found that all the CNNSs have two kinds of defect states, one is originated from the edge of CNNSs (labeled as CN‐defect) and the other is attributed to the partially carbonization regions (labeled as C‐defect). Both two kinds of defect states substantially affect the luminescent properties of CNNSs. Both the FL and ECL signals of CNNSs contain a band gap emission and two defect emissions. For the FL of CNNSs, decreasing the density of defect states can increase efficiently the FL quantum yield, while increasing the density of defect states can make the FL spectra red shift. For the ECL of CNNSs, increasing the density of CN‐defect states and decreasing the density of C‐defect states are greatly important to improve the ECL activity. This work provides a deep insight into the FL and ECL mechanisms of g‐CN, and is of significance in tuning the FL and ECL properties of g‐CN. Also, it will greatly promote the applications of CNNSs based on the FL and ECL properties.
Solvato Modulation of the Magnetic Memory in Isotopically Enriched Erbium Polyoxometalate
Authors: Flores Gonzalez Jessica , Montigaud Vincent , Dorcet Vincent , Bernot Kevin , Le Guennic Boris , Pointillart Fabrice , Cador Olivier 
Published: May 2021

AbstractSingle‐Molecule Magnet (SMM) property is by essence molecular, while commonly measured in solid crystalline state. Solvent crystallization molecules are usually neglected in the analysis and interpretation of solid‐state properties. The solvation/desolvation process in the polyoxometalate(POM)‐based Na9[Er(W5O18)2] ⋅ 35 H2O SMM demonstrates that the dehydrated form relaxes more than 1000 times faster than the initial state, while the rehydration process allows the quasi complete recovering of the initial magnetic behaviour. This dehydration process is monitored by thermogravimetric analysis (TGA) and temperature‐dependent X‐ray powder diffraction, and rationalized by periodic quantum chemical calculations evidencing the tremendous role of the labile water molecules in the stability of the edifice. Ab‐initio calculations highlight that sodium ions localization in the structure drive the magnetic responses. Isotopic enrichment with nuclear spin free (166Er, I=0) ErIII ions shows that the relaxation dynamics in the quantum regime depends on the nuclear spin.
Tuning the Size and Geometry of Heteroleptic Coordination Cages by Varying the Ligand Bent Angle
Authors: Li Ru‐Jin , Fadaei‐Tirani Farzaneh , Scopelliti Rosario , Severin Kay 
Published: May 2021

AbstractSpherical assemblies of the type [PdnL2n]2n+ can be obtained from PdII salts and curved N‐donor ligands, L. It is well established that the bent angle, α, of the ligand is a decisive factor in the self‐assembly process, with larger angles leading to complexes with a higher nuclearity, n. Herein, we report heteroleptic coordination cages of the type [PdnLnL′n]2n+, for which a similar correlation between the ligand bent angle and the nuclearity is observed. Tetranuclear cages were obtained by combining [Pd(CH3CN)4](BF4)2 with 1,3‐di(pyridin‐3‐yl)benzene and ligands featuring a bent angle of α=120°. The use of a dipyridyl ligand with α=149° led to the formation of a hexanuclear complex with a trigonal prismatic geometry; for linear ligands, octanuclear assemblies of the type [Pd8L8L′8]16+ were obtained. The predictable formation of heteroleptic PdII cages from 1,3‐di(pyridin‐3‐yl)benzene and different dipyridyl ligands is evidence that there are entire classes of heteroleptic cage structures that are privileged from a thermodynamic point of view.
Safety, Tolerability, and Pharmacokinetics of FAAH Inhibitor BIA 10‐2474: A Double‐Blind, Randomized, Placebo‐Controlled Study in Healthy Volunteers
Authors: Rocha José‐Francisco , Santos Ana , Gama Helena , Moser Paul , Falcão Amílcar , Pressman Peter , Wallace Hayes A. , Soares‐da‐Silva Patricio 
Published: May 2021

This study evaluated the safety, tolerability, pharmacokinetics, and pharmacodynamics of BIA 10‐2474, a fatty acid amide hydrolase (FAAH) inhibitor, after first administration to healthy male and female participants. Participants (n = 116) were recruited into this phase I, double‐blind, randomized, placebo‐controlled, single ascending dose and multiple ascending dose (10‐day) study. The primary outcome was the safety and tolerability of BIA 10‐2474. Secondary outcomes were pharmacokinetics of BIA 10‐2474 and pharmacodynamics, considering plasma concentrations of anandamide and three other fatty acid amides (FAAs) and leukocyte FAAH activity. Single oral doses of 0.25–100 mg and repeated oral doses of 2.5–50 mg were evaluated. BIA 10‐2474 was well tolerated up to 100 mg as a single dose and up to 20 mg once daily for 10 days. In the cohort receiving repeated administrations of 50 mg, there were central nervous system adverse events in five of six participants, one with fatal outcome, which led to early termination of the study. BIA 10‐2474 showed a linear relationship between dose and area under plasma concentration‐time curve (AUC) across the entire dose range and reached steady state within 5–6 days of administration, with an accumulation ratio, based on AUC0–24h, of <2 on Day 10. BIA 10‐2474 was rapidly absorbed with a mean terminal elimination half‐life of 8–10 hours (Day 10). BIA 10‐2474 caused reversible, dose‐related increases in plasma FAAs. In conclusion, we propose that these data, as well as the additional data generated since the clinical trial was stopped, do not provide a complete mechanistic explanation for the tragic fatality.
Wand‐Decken‐Knoten in monolithischem Ziegelmauerwerk
Authors: Nisse Juliane , Meyer Udo Joachim , Naumann Kai 
Published: May 2021

Abstractm Beitrag werden die aktuellen Anforderungen an das Detail Wand‐Decken‐Knoten im monolithischen Ziegelmauerwerk unter den Aspekten Wärmeschutz, Schallschutz, Brandschutz und Statik zusammengestellt. Schallschutz, Brandschutz und Statik erfordern möglichst große Deckenauflagertiefen. Das Gebäudeenergiegesetz (GEG) bietet die Möglichkeit zur Nutzung pauschaler Wärmebrückenzuschläge. Mit der Überarbeitung der DIN 4108‐Bbl.2 wurden die erforderlichen wärmetechnischen Dämmmaßnahmen zum Erreichen des energetisch höherwertigen pauschalen Wärmebrückenzuschlags (Kategorie B) überarbeitet. Damit sind zukünftig wieder einfachere Detaillösungen (Wegfall der Dämmung der ersten Ziegellage) und größere Deckenauflagertiefen möglich.
Das Fugenbohrkernverfahren nach Helmerich/Heidel bzw. UIC‐Kodex 778‐3 zur Bestimmung der Druckfestigkeit von Bestandsmauerwerk
Authors: Henkel Jonny , Neuwald‐Burg Claudia 
Published: May 2021

AbstractDie Druckfestigkeit von Bestandsmauerwerk kann neben der Entnahme und Prüfung von Einzelprüfkörpern der Komponenten Stein und Mörtel auch an kleinen Verbundprüfkörpern ermittelt werden. Ein mögliches Verfahren ist hierbei die Entnahme von Fugenbohrkernen aus dem Mauerwerk, die in Einbaulage geprüft werden. Dieses Verfahren wurde von Helmerich und Heidel entwickelt und fand später in spezifizierter Form Eingang in den Kodex 778‐3 des Internationalen Eisenbahnverbandes.Beschrieben werden der historische Verlauf der Verfahrensentwicklung sowie nationale und internationale Forschungsergebnisse zu diesem Verfahren und es werden die Ergebnisse dieser Untersuchungen verglichen. Aus den vergleichenden Untersuchungen ergeben sich neue Hinweise zur Auswertung der Prüfergebnisse.
Spindle cell lesion on fine needle aspiration as an initial step for diagnosis of lymphangioleiomyomatosis: Report of a rare case
Authors: Manukyan Irena , Sidawy Mary , DeBrito Pedro 
Published: May 2021

AbstractLymphangioleiomyomatosis (LAM) is a rare systemic disease of women of reproductive age characterized by proliferation of abnormal smooth muscle like cells (LAM cells). Patients with LAM characteristically present with chronic dyspnea and cough and less commonly with spontaneous pneumothorax. Manifestation of extrapulmonary LAM as an initial presenting symptom is rare with a renal angiomyolipoma and lymphangioleiomyoma being most common. Although histologic findings of LAM are well‐described, the cytological features; however, have been described only in few case reports, which focus on pulmonary LAM. Here, we report a case where initial diagnosis of LAM was made on pelvic “lymph node” fine needle aspiration (FNA) and biopsy in otherwise asymptomatic 25‐year‐old female, leading to further investigation and detection of developing cystic lung lesions. FNA cytology from the pelvic “lymph node” yielded proliferation of spindle cells without cytologic atypia. This case presented both clinical and histopathologic challenge, requiring clinical correlation and immunohistochemical staining for diagnosis. While rare, it is important to consider LAM in the differential diagnosis of spindle cell lesions in aspirate from nodules around vascular bundles in women of reproductive age even without history of lung lesion.
A two‐week daily diary study examining the association between daily self‐compassion and symptoms of bulimia nervosa
Authors: Katan Aleece , Kelly Allison C. 
Published: May 2021

AbstractObjectivesIndividuals with symptoms of bulimia nervosa (BN) are more likely to binge and purge on days of greater negative affect. Given that self‐compassion helps individuals cope more adaptively with distress, the present study examined the contribution of daily fluctuations in self‐compassion to eating disorder symptoms in women who endorse symptoms of BN. The directionality of these associations was also examined.MethodFor 2 weeks, 124 women who met the DSM‐5 criteria for BN completed nightly measures of their daily eating pathology and self‐compassion.ResultsSelf‐compassion levels varied almost as much within a person from day‐to‐day as between‐persons (i.e., from one person to the next). Multilevel modeling revealed that within persons, higher daily levels of self‐compassion were associated with a reduced probability of both binge eating and inappropriate compensation, and lower levels of dietary restraint and clinical impairment. Secondary analyses revealed that these variables mutually influenced one another within but not across days. Between persons, higher mean levels of self‐compassion over the 2 weeks were associated with less dietary restraint and clinical impairment but were unrelated to binge eating and compensatory behaviors.DiscussionFor women who report symptoms consistent with BN, responding to daily distress with greater self‐compassion than usual may attenuate the psychosocial and behavioral symptoms of their eating disorder. Similarly, days of reduced eating pathology may facilitate self‐compassion. Future research using experimental paradigms and ecological momentary assessments may shed further light on the ways in which self‐compassion and eating pathology relate to one another in this population.
Clinical and cost‐effectiveness of two ways of delivering guided self‐help for people with an eating disorder: A multi‐arm randomized controlled trial
Authors: Jenkins Paul E. , Luck Amy , Violato Mara , Robinson Clare , Fairburn Christopher G. 
Published: May 2021

AbstractObjectiveIncreasing the availability and accessibility of evidence‐based treatments for eating disorders is an important goal. This study investigated the effectiveness and cost‐effectiveness of guided self‐help via face‐to‐face meetings (fGSH) and a more scalable method, providing support via email (eGSH).MethodA pragmatic, randomized controlled trial was conducted at three sites. Adults with binge‐eating disorders were randomized to fGSH, eGSH, or a waiting list condition, each lasting 12 weeks. The primary outcome variable for clinical effectiveness was overall severity of eating psychopathology and, for cost‐effectiveness, binge‐free days, with explorative analyses using symptom abstinence. Costs were estimated from both a partial societal and healthcare provider perspective.ResultsSixty participants were included in each condition. Both forms of GSH were superior to the control condition in reducing eating psychopathology (IRR = −1.32 [95% CI −1.77, −0.87], p < .0001; IRR = −1.62 [95% CI −2.25, −1.00], p < .0001) and binge eating. Attrition was higher in eGSH. Probabilities that fGSH and eGSH were cost‐effective compared with WL were 93% (99%) and 51% (79%), respectively, for a willingness to pay of £100 (£150) per additional binge‐free day.DiscussionBoth forms of GSH were associated with clinical improvement and were likely to be cost‐effective compared with a waiting list condition. Provision of support via email is likely to be more convenient for many patients although the risk of non‐completion is greater.