bluuebunny/crossref_metadata_2025 huggingface dataset:
Entwicklung einer Plattform zur Generierung von Stop‐Flow‐Gradienten zur Untersuchung von Chemotaxis
Authors: Xiao Zuyao , Nsamela Audrey , Garlan Benjamin , Simmchen Juliane
Published: February 2022

Die Fähigkeit künstlicher Mikroschwimmer, auf äußere Reize zu reagieren und deren mechanistische Ursprünge, gehören zu den umstrittensten Fragen der interdisziplinären Wissenschaft. Die Erzeugung chemischer Gradienten ist dabei eine technische Herausforderung, da sie aufgrund von Diffusion schnell abflachen. Inspiriert von ‘Stop‐flow’ Experimenten aus der chemischen Kinetik zeigen wir, dass die Erzeugung eines mikrofluidischen Gradienten durch Kombination mit einer Druckrückkopplungsschleife zur präzisen Kontrolle des Stoppens erfolgen kann. Das ermöglicht es uns, die mechanistischen Details der Chemotaxis von künstlichen katalytischen Janus‐Mikromotoren zu untersuchen. Wir stellen fest, dass diese Kupfer‐Janus‐Partikel eine chemotaktische Bewegung entlang des Konzentrationsgradienten sowohl in positiver als auch in negativer Richtung zeigen, und wir demonstrieren die mechanische Reaktion der Partikel auf unausgewogene Widerstandskräfte, die dieses Verhalten erklären.
Synthesis of Cyclometalated Gold(III) Complexes via Catalytic Rhodium to Gold(III) Transmetalation
Authors: Martín Jaime , Gómez‐Bengoa Enrique , Genoux Alexandre , Nevado Cristina
Published: February 2022

A catalytic method to synthesize a broad array of cyclometalated (C^N)gold(III) complexes is reported here. An unprecedented Rh‐to‐AuIII transmetalation allows the facile transfer of (C^N) ligands between these two metals in a redox‐neutral process. The reaction employs commercially available precursors and proceeds under mild and environmentally benign conditions. Both experimental and computational studies support a multistep transmetalation from rhodium to gold as the underlying mechanism for these transformations. This process involves first, a rate‐determining transfer of the C ligand followed by the subsequent incorporation of the N donor to form the monocyclometalated (C^N)gold(III) species.
Carbon Dioxide Chemically Responsive Switchable Gas Valves with Protonation‐Induced Liquid Gating Self‐Adaptive Systems
Authors: Lei Jinmei , Hou Yaqi , Wang Huimeng , Fan Yi , Zhang Yunmao , Chen Baiyi , Yu Shijie , Hou Xu
Published: February 2022

Carbon dioxide (CO2) capture and storage technologies are promising to limit CO2 emission from anthropogenic activities, to achieve carbon neutrality goals. CO2 capture requires one to separate CO2 from other gases, and therefore a gas flow system that exhibits discernible gating behaviors for CO2 would be very useful. Here we propose a self‐adaptive CO2 gas valve composed of chemically responsive liquid gating systems. The transmembrane critical pressures of the liquid gate vary upon the presence of CO2, due to the superamphiphiles assembled by poly(propylene glycol) bis(2‐aminopropyl ether) and oleic acid in gating liquids that are protonated specifically by CO2. It is shown that the valve can perform self‐adaptive regulation for specific gases and different concentrations of CO2. This protonation‐induced liquid gating mechanism opens a potential platform for applications of CO2 separators, detectors, sensors and beyond.
Construction of Mechanofluorochromic and Aggregation‐Induced Emission Materials Based on 4‐Substituted Isoquinoline Derivatives
Authors: Wang Dan , Chen Yating , Zhu Junyi , Lei Yunxiang , Zhou Yunbing , Gao Wenxia , Liu Miaochang , Wu Huayue , Huang Xiaobo
Published: February 2022

Although many organic mechanofluorochromic (MFC) materials have been reported, the design strategy and formation mechanism are still unclear, and thus some of their discoveries are based on chance or a result of blind screening of some compounds. Herein, we show a strategy for constructing MFC materials from a multisubstituted isoquinoline compound with excellent crystallinity. The introduction of bromine atom at 4‐position realizes the morphological change from crystalline state to amorphous state under the stimulation of external pressure, but it is not enough to generate MFC phenomenon. Similarly, although naphthalene, benzofuran, and benzothiophene endow the resultant isoquinolines with twisted molecular conformations and aggregation‐induced emission (AIE) activities, no obvious solid‐state emission color changes are observed. However, the introduction of 2‐benzylidenemalononitrile and (E)‐2‐cyano‐3‐phenylacrylate leads not only to the AIE activities of IQ‐M and IQ‐A, but also to their outstanding and reversible MFC properties. The MFC activities of these two derivatives are demonstrated to come from more twisted molecular conformations, larger deformation spaces, and stronger intramolecular charge transfer compared with the other isoquinolines. This work offers important reference value for the construction of MFC and AIE materials from traditional fluorophores.
Spatiotemporal trends in burden of uterine cancer and its attribution to body mass index in 204 countries and territories from 1990 to 2019
Authors: Li Songbo , Chen Hui , Zhang Tongchao , Li Rongrong , Yin Xiaolin , Man Jinyu , He Qiufeng , Yang Xiaorong , Lu Ming
Published: February 2022

Background

Uterine cancer is one of the most common female cancers worldwide, with huge heterogeneity in morbidity and mortality. Although a high body‐mass index (BMI) has been linked to uterine cancer, systematic reports about the influence of high BMI and its temporal trends are scarce.

Methods

The annual morbidity, mortality, and disability‐adjusted life years (DALYs) of uterine cancer in 204 countries or territories were retrieved from the GBD 2019 study. To reflect trends in disease burden, we also calculated the estimated annual percentage change (EAPC) based on the age‐standardized rates of uterine cancer from 1990 to 2019.

Results

The global incident cases of uterine cancer increased 2.3 times from 187,190 in 1990 to 435,040 in 2019. Although the age‐standardized incidence rate (ASIR) of uterine cancer increased worldwide from 8.67/100,000 in 1990 to 9.99/100,000 in 2019, the age‐standardized death rate (ASDR) and DALY rate decreased during the same period. High socio‐demographic index (SDI) countries tended to have a higher ASIR than developing regions, and their increasing trend in ASIR was also more pronounced. The disease was rare before 40 years old, but its risk rose sharply among women aged 50–70. A high BMI was linked to more than one‐third of deaths from uterine cancer in 2019.

Conclusions

The incidence in developed areas was significantly higher than in developing areas and also increased much more rapidly. Elderly females, especially those with a high BMI, have a higher risk of uterine cancer. Therefore, more health resources may be needed to curb the rising burden in specific populations.
Femtosecond Spectroscopy and Nonlinear Optical Properties of aza‐BODIPY Derivatives in Solution
Authors: Chang Hao‐Jung , Bondar Mykhailo V. , Munera Natalia , David Sylvain , Maury Olivier , Berginc Gerard , Le Guennic Boris , Jacquemin Denis , Andraud Chantal , Hagan David J. , Van Stryland Eric W.
Published: February 2022

The fast relaxation processes in the excited electronic states of functionalized aza‐boron‐dipyrromethene (aza‐BODIPY) derivatives (1–4) were investigated in liquid media at room temperature, including the linear photophysical, photochemical, and nonlinear optical (NLO) properties. Optical gain was revealed for nonfluorescent derivatives 3 and 4 in the near infrared (NIR) spectral range under femtosecond excitation. The values of two‐photon absorption (2PA) and excited‐state absorption (ESA) cross‐sections were obtained for 1–4 in dichloromethane using femtosecond Z‐scans, and the role of bromine substituents in the molecular structures of 2 and 4 is discussed. The nature of the excited states involved in electronic transitions of these dyes was investigated using quantum‐chemical TD‐DFT calculations, and the obtained spectral parameters are in reasonable agreement with the experimental data. Significant 2PA (maxima cross‐sections ∼2000 GM), and large ESA cross‐sections ∼10−20 m2 of these new aza‐BODIPY derivatives 1–4 along with their measured high photostability reveal their potential for photonic applications in general and optical limiting in particular.
Control of Crystallinity of Vinylene‐Linked Two‐Dimensional Conjugated Polymers by Rational Monomer Design
Authors: Pastoetter Dominik L. , Liu Yannan , Addicoat Matthew A. , Paasch Silvia , Dianat Arezoo , Bodesheim David , Waentig Albrecht L. , Xu Shunqi , Borrelli Mino , Croy Alexander , Richter Marcus , Brunner Eike , Cuniberti Gianaurelio , Feng Xinliang
Published: February 2022

The interest in two‐dimensional conjugated polymers (2D CPs) has increased significantly in recent years. In particular, vinylene‐linked 2D CPs with fully in‐plane sp2‐carbon‐conjugated structures, high thermal and chemical stability, have become the focus of attention. Although the Horner‐Wadsworth‐Emmons (HWE) reaction has been recently demonstrated in synthesizing vinylene‐linked 2D CPs, it remains largely unexplored due to the challenge in synthesis. In this work, we reveal the control of crystallinity of 2D CPs during the solvothermal synthesis of 2D‐poly(phenylene‐quinoxaline‐vinylene)s (2D‐PPQVs) and 2D‐poly(phenylene‐vinylene)s through the HWE polycondensation. The employment of fluorinated phosphonates and rigid aldehyde building blocks is demonstrated as crucial factors in enhancing the crystallinity of the obtained 2D CPs. Density functional theory (DFT) calculations reveal the critical role of the fluorinated phosphonate in enhancing the reversibility of the (semi)reversible C−C single bond formation.
WaterMap‐Guided Structure‐Based Virtual Screening for Acetylcholinesterase Inhibitors
Authors: Targowska‐Duda Katarzyna M. , Maj Maciej , Drączkowski Piotr , Budzyńska Barbara , Boguszewska‐Czubara Anna , Wróbel Tomasz M. , Laitinen Tuomo , Kaczmar Patrycja , Poso Antti , Kaczor Agnieszka A.
Published: February 2022

Structure‐based virtual screening of the Enamine database of 1.7 million compounds followed by WaterMap calculations (a molecular‐dynamics‐simulation‐based method) was applied to identify novel acetylcholinesterase (AChE) inhibitors. The inhibitory potency of 29 selected compounds against electric eel (ee) AChE was determined using Ellman's method. Three compounds were found to be active (success rate 10 %). For the most potent compound (∼40 % inhibition at 10 μM), 20 derivatives were discovered based on the Enamine similarity search. Finally, five compounds were found to be promising (IC50 ranged from 6.3 μM to 17.5 μM) inhibitors of AChE. The performed similarity and fragment analysis confirmed significant structural novelty for these AChE inhibitors. Toxicity/safety of selected compounds was determined in zebrafish model.
Pharmacokinetic Interaction Between the MEK1/MEK2 Inhibitor Trametinib and Oral Contraceptives Containing Norethindrone and Ethinyl Estradiol in Female Patients With Solid Tumors
Authors: Arkenau Hendrik‐Tobias , Taylor Donatienne , Xu Xiaoying , Chitnis Shripad , Llacer‐Perez Casilda , Moore Kathleen , Nidamarthy Prasanna Kumar , Ilankumaran Palanichamy , De Vos‐Geelen Judith
Published: February 2022

This phase 1 postapproval study assessed the effect of the mitogen‐activated protein kinase kinase enzyme 1/enzyme 2 inhibitor trametinib (2 mg once daily, repeat dosing) on the pharmacokinetics of combined oral contraceptives (COCs) containing norethindrone (NE; 1 mg daily) and ethinyl estradiol (EE; 0.035 mg daily) in 19 female patients with solid tumors. Compared with NE/EE administered without trametinib, NE/EE administered with steady‐state trametinib was associated with a clinically nonrelevant 20% increase in NE exposure (area under the curve [AUC]) and no effect on EE exposure (geometric mean ratio [geo‐mean] of NE/EE + trametinib to NE/EE [90%CI]: NE AUC calculated to the end of a dosing interval at steady‐state [AUCtau] 1.20 [1.02‐1.41]; NE AUC from time zero to the last measurable concentration sampling time [AUClast] 1.2 [0.999‐1.45]; EE AUCtau 1.06 [0.923‐1.22]; EE AUClast 1.05 [0.883‐1.25]). Maximum serum concentration (Cmax) of NE increased by 13% and Cmax of EE decreased by 8.5% when dosed with steady‐state trametinib compared with COCs administered alone (geo‐mean ratio [90%CI]: NE Cmax 1.13 [0.933‐1.36]; EE Cmax 0.915 [0.803‐1.04]). These results indicate that repeat‐dose trametinib does not lower exposure to NE or EE and, hence, is unlikely to impact the contraceptive efficacy of COCs. The pharmacokinetic parameters of trametinib and its metabolite M5 were consistent with historic data of trametinib alone. Coadministration of trametinib and COCs was generally well tolerated in this study, with observed safety signals consistent with the known safety profile of trametinib and no new reported safety events. Overall, the findings indicate that hormonal COCs can be coadministered in female patients who receive trametinib monotherapy without compromising the contraceptive efficacy.
Exploring human behavior patterns and socio‐demographic factors based on American Time Use Survey
Authors: Song Ling , Liu Hongxin , Lyu Shunming , Niu Xiaofei , Hou Tie , Ma Yuling , Lyu Qiang
Published: February 2022

As human activities in mobile environments are facing an ever‐increasing range of data, it is of great research importance to explore in depth the salient features of data that discriminate human behavior patterns and socio‐demographic factors. However, human activity behavior that consists of a series of complex spatio‐temporal activity processes is difficult to model. In this article, we develop a framework to perform activity behavior pattern mining and recognition, and the proposed framework has been applied to the American Time Use Survey to explore representative activity behavior patterns and socio‐demographic factors. The main contributions are as follows: (1) A method of activity behavior similarity is presented based on daily activities and activity sequences. (2) An activity sequence similarity algorithm with is proposed by line segment tree, greedy algorithm, and dynamic programming. (3) Representative activity behavior patterns and socio‐demographic factors are derived by clustering analysis and mining. (4) The activity behavior pattern is recognized by activity behavior features or socio‐demographic features. Through the experiments, we find that different daily activity behavior patterns are associated with specific socio‐demographic factors.
Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective
Authors: Ernst Michelle , Gryn'ova Ganna
Published: February 2022

Metal‐organic frameworks (MOFs) offer a convenient means for capturing, transporting, and releasing small molecules. Their rational design requires an in‐depth understanding of the underlying non‐covalent host‐guest interactions, and the ability to easily and rapidly pre‐screen candidate architecturesin silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host‐guest interactions in MOFs. By assessing a range of density functional theory methods across periodic and finite supramolecular cluster scale we find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost. Host‐guest interaction energies can be reliably computed with dispersion‐corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum‐chemical tools for bonding analysis such as the quantum theory of atoms in molecules, the non‐covalent interactions index or the density overlap regions indicator.
Reversible Stimuli‐Responsive Transmembrane Ion Transport Using Phenylhydrazone‐Based Photoswitches
Authors: Ahmad Manzoor , Mondal Debashis , Roy Naveen J. , Vijayakanth Thangavel , Talukdar Pinaki
Published: February 2022

Phenylhydrazone‐based synthetic receptors are reported as stimuli‐responsive anion transporters. The X‐ray crystallographic studies confirmed the preorganized anion binding E‐state and closed non‐binding Z‐state. The detailed ion transport mechanistic studies confirmed Cl−/anion exchange as the primary ion transport process. Their light‐stimulated E‐to‐Z isomerization led to a substantial decrease in the ion transport activity across the lipid bilayer membrane. Reversible “OFF” and “ON” activity switching was studied by light and acid stimuli, respectively.
Soft Metal Cations Trigger Sandwich‐Cluster Luminescence of a New Au(I)‐Vinylimidazolate Cyclic Trinuclear Complex
Authors: Lu Zhou , Burini Alfredo , McDougald Roy N. , Ricci Simone , Luciani Lorenzo , Nesterov Vladimir N. , Rawashdeh Abdel‐Monem M. , Omary Mohammad A. , Galassi Rossana
Published: February 2022

The formation of heterobimetallic complexes from parent cyclic trinuclear complexes (CTCs) of gold(I) has become straightforward in recent years with this team and others showing that the strategy leads to strengthened Au−M’ bonding and optoelectronic properties. A new gold(I)‐vinylimidazolate CTC, 1, was prepared and the formation of highly emissive sandwich adducts with the soft metal cations Cu+, Ag+, and Tl+, 2–4, respectively, was investigated. Compound 1 does not exhibit peculiar emissive properties at room or cryogenic temperatures as the adducts do. Its unit cell packing displays an unprecedented collection of repeating units for CTCs. While the intermolecular Au…Au distances are versatile (3.470, 3.673, and 4.045 Å), they connect only single Au centres from adjacent CTCs and form extended circular networks. Hirshfeld surface analyses mapped the new CTC contours underlining the possible cooperative effects of not only metallophilic interactions but also C−H…π and hydrogen bonding in the packing of 1 (as opposed to the dominance of the former in most other reported CTCs). DFT calculations validate the formation of sandwich‐like structures for compounds 2–4 with averaged Au−M distances of 2.665 Å, 2.802 Å, and 3.036 Å, respectively, close by to experimental crystal data obtained for similar sandwich compounds.
Dinuclear Palladium(II) and Platinum(II) Complexes of a Readily Accessible Bicyclic Diphosphane
Authors: Edgar Mark , Elsegood Mark R. J. , Liu Pingchuan , Miles Christopher R. , Smith Martin B. , Wu Shimeng
Published: February 2022

The one‐step synthesis (33 % isolated yield) of a novel bicyclic diphosphane, [P(CH2)2NC6H4(4‐NMe2)]2, P−P(NMe2), from the reaction of [P(CH2OH)4]Cl and H2NC6H4(4‐NMe2) in methanol is described. Surprisingly, P−P(NMe2) displays excellent air/solution stability (towards H2O, CH3OH) and can also function efficiently as a bridging ligand. Hence reaction of P−P(NMe2) with [Pd(μ−Cl)(η3‐allyl)]2 (η3‐allyl=C3H5, C4H7) or [Pd(μ−Cl)(κ2−C9H12N)]2 affords the singly‐bridged complexes {Pd(Cl)(η3‐allyl)}2{μ‐P−P(NMe2)} 1 a/1 b and {Pd(Cl)(κ2−C9H12N)}2{μ‐P−P(NMe2)} 1 c whereas treatment with [MX2(η4‐cod)] (M=Pd, Pt; X=Cl, Br, I, Me; η4‐cod=cycloocta‐1,5‐diene) gave (MX2)2{μ‐P−P(NMe2)}2 2 a–e in high yields. Protonation of 2 a–d with HBF4 ⋅ OEt2 gave the corresponding dimethylammonium salts 3 a–d. Single crystal X‐ray studies have been undertaken on P−P(NMe2), 1 b, 2 a, 2 b ⋅ 2CDCl3, 2 d, 2 e, 3 a ⋅ 12CD3CN and 3 b ⋅ 12CD3CN. The P−P bond lengths in free/coordinated P−P(NMe2) remain similar across all compounds studied here and no M ⋅⋅⋅ M contacts were observed within the planar M2P4 ring. In 3 a/3 b the BF4− anion displays a unique secondary interaction with the inorganic six‐membered M2P4 core.
Catalytic Asymmetric Chlorination of Isoxazolinones
Authors: Wannenmacher Nick , Keim Noah , Frey Wolfgang , Peters René
Published: February 2022

Organic compounds featuring a chlorine substituted stereocenter are frequently found in nature and are interesting for pharmaceutical applications and as synthetic building blocks. Catalytic methods to generate such stereocenters by C,H bond functionalization are still relatively rare. Here we report the first catalytic asymmetric chlorination of isoxazolinones, a synthetically and biologically interesting class of heterocycles, which can be considered as precursors for β‐aminoacids. The title reaction was catalyzed with high enantioselectivity by a planar chiral ferrocene based palladacycle in high to excellent yields. It is showcased that the products are valuable for post‐synthetic transformations. An SN2 reaction proceeded with smooth inversion of the absolute configuration. The substitution product could then be transformed into an α‐azido β‐aminoacid derivative via a reductive, diastereoselective ring opening.
Ordinal regression increases statistical power to predict epilepsy surgical outcomes
Authors: Dickey Adam S. , Krafty Robert T. , Pedersen Nigel P.
Published: February 2022

Studies of epilepsy surgery outcomes are often small and thus underpowered to reach statistically valid conclusions. We hypothesized that ordinal logistic regression would have greater statistical power than binary logistic regression when analyzing epilepsy surgery outcomes. We reviewed 10 manuscripts included in a recent meta‐analysis which found that mesial temporal sclerosis (MTS) predicted better surgical outcomes after a stereotactic laser amygdalohippocampectomy (SLAH). We extracted data from 239 patients from eight studies that reported four discrete Engel surgical outcomes after SLAH, stratified by the presence or absence of MTS. The rate of freedom from disabling seizures (Engel I) was 64.3% (110/171) for patients with MTS compared to 44.1% (30/68) without MTS. The statistical power to detect MTS as a predictor for better surgical outcome after a SLAH was 29% using ordinal regression, which was significantly more than the 13% power using binary logistic regression (paired t‐test, P < .001). Only 120 patients are needed for this example to achieve 80% power to detect MTS as a predictor using ordinal regression, compared to 210 patients that are needed to achieve 80% power using binary logistic regression. Ordinal regression should be considered when analyzing ordinal outcomes (such as Engel surgical outcomes), especially for datasets with small sample sizes.
A non‐inferiority analysis of hemoglobin levels in postpartum IUD users in Bangladesh
Authors: Bright Suzanna , Gore‐Langton Georgia R. , Fatima Parveen , Dewan Farhana , Yesmin Afroja , Makins Anita
Published: February 2022

Objective

The objective of this study was to compare postpartum hemoglobin (Hb) between postpartum intrauterine device (PPIUD) and non‐PPIUD users.

Methods

A sample of 3697 postpartum women (475 PPIUD users, 3222 non‐PPIUD users) from 5 tertiary referral hospitals in Bangladesh were assessed at multiple time points between 6 weeks and 12 months postpartum. Non‐inferiority linear regression analysis compared changes in Hb levels at 29–52 weeks postpartum between the two groups. Non‐inferiority was declared if the lower 95% confidence interval of the estimated difference in Hb change since delivery between PPIUD and non‐PPIUD users was greater than −0.05 g/dl.

Results

At approximately 9 months postpartum, 276 women in the PPIUD group (58.1%) and 1086 women in the comparison group (33.7%) attended follow‐up. In total, 57.9% of PPIUD users and 61.0% of non‐PPIUD users had taken iron supplementation. Change in Hb was 0.02 g/dl (95% CI: −0.16, 0.19) higher in the PPIUD users than the comparison group. The lower limit of the 95% CI was greater than −0.05 g/dl, providing good evidence that PPIUD users were non‐inferior to the comparison group in their Hb levels.

Conclusion

In the presence of offering iron supplementation, and an uptake of just over 60%, no difference in anemia was observed between the PPIUD and control group.
The perchloroethylene‐induced toxicity in dry cleaning workers lymphocytes through induction of oxidative stress
Authors: Ghahri Asghar , Dehghan Mohammad Hossien , Seydi Pouria , Mashayekhi Sara , Naderi Yasaman , Seydi Enayatollah
Published: February 2022

Evaluation of the compounds and metabolites, and studying their side effects in the workplace is essential. This study was designed to evaluate the exposure of dry  cleaning workers to perchloroethylene (PEC), and its liver and kidney damage, and oxidative stress in B‐lymphocytes isolated from the workers. Blood samples were evaluated for liver (alanine transaminase [ALT] and aspartate transaminase [AST]) and kidney (BUN and creatinine) markers. For measurement of PEC, exhaled, personal, and ambient air samples were collected and analyzed gas chromatography (GC‐FID) through the NIOSH 1003 and 3704 methods. Also, the parameters of oxidative stress including the level of reactive oxygen species (ROS), glutathione (GSH), oxidized glutathione (GSSG), and lipid peroxidation (LPO) in B‐lymphocytes were evaluated. The results showed that the levels of liver enzymes ALT and AST in dry cleaning workers are higher than in the control group. The personal exposure levels and exhaled air concentration of PEC in dry cleaning workers were above the recommended national occupational exposure limits (OELs) and the biological exposure index (BEI). The levels of ROS, LPO, and GSSG in B‐lymphocytes from the dry cleaning workers are higher than the control group, and the levels of GSH in dry cleaning workers are lower. The results suggested that exposure of dry cleaning workers to PEC could be associated with liver damage and oxidative damage in B‐lymphocytes.
Age and experience with dental operating microscope: Do these factors influence on the post space preparation and adhesion of glass fiber posts?
Authors: Porciuncula Mariana , Teixeira Adriana P. , Duque Thais M. , Prado Marina C. , Simão Renata A. , Prado Maíra
Published: February 2022

This study evaluated the influence of operator's age and experience with dental operating microscope (DOM) on the cleaning of post space walls and on bond strength of glass fiber posts associated with self‐adhesive resin cement. Sixty bovine roots were selected. Root canal preparation was performed and roots were filled using gutta‐percha/AH Plus. For post space preparation, specimens were divided into four groups (n = 15), according to operator's age and the use of DOM: (1) ≥40 years; (2) ≥40 years with magnification; (3) <40 years; (4) <40 years with magnification. Next, a high‐speed bur of the post system and torque‐controlled round burs were used for cleaning of post space. Five roots in each group were evaluated for the degree of cleanliness under a stereo microscope using a scoring system. In the remaining 10 specimens from each group, glass fiber posts were cemented with RelyX U200. Two slices (1 ± 0.1 mm) prepared on each root third of all specimens were evaluated by push‐out analysis. The scoring system was analyzed using Kruskal‐Wallis and push‐out data using ANOVA. Significance level was set at 5%. No significant difference was observed in cleaning scores among groups (p > .05). There was no significant difference when comparing the groups and the root thirds (p > .05). The adhesive failure between dentin, cement, and post predominated in all groups. Operator's age and experience with DOM did not influence the cleanliness of root canal walls or the bond strength of glass fiber posts associated with self‐adhesive resin cement for post space preparation.

Research Highlights

Although magnification is considered part of Endodontics, little is known about the variables associated.

Operator's age and experience with microscope on cleaning of canals and on push‐out of posts with self‐adhesive resin cement were evaluated.
Clinical utility of heparin-binding protein as an acute-phase inflammatory marker in interstitial lung disease
Authors: Xue Mingshan , Zhang Teng , Lin Runpei , Zeng Yifeng , Cheng Zhangkai Jason , Li Ning , Zheng Peiyan , Huang Huimin , Zhang Xiaohua Douglas , Wang Hongman , Sun Baoqing
Published: February 2022

The role of heparin-binding protein (HBP) as an acute inflammatory marker in acute exacerbations of interstitial lung disease (AE-ILD) and some stable ILD patients is not well-established. The significance of increasing HBP during an AE-ILD is examined and the first attempt to incorporate HBP into the ILD evaluation system is made. Then, the benefit of HBP in AE-ILD was investigated. ILD patients (n = 108) were divided into subgroups based on the phase and severity of the disease. Linear trends of HBP across subgroups were observed, and correlations with common inflammatory markers were examined. Further, the HBP detection was adopted between serum and bronchoalveolar lavage fluid (BALF). Imaging and pathology changes were evaluated using various scoring criteria and compared to HBP. The relationship between HBP with ventilation, fibrosis progression, and changes in arterial oxygen levels and inflammatory markers were investigated to understand the mechanistic pathways. HBP was significantly higher in patients with AE-ILD at the early stage, compared to patients with ILD at the stable phase and its increase was both found in the serum and BALF. With the remission of the disease, there was a linear trend of progressive decline. HBP identified ILD patients who had co-infections. HBP levels increased earlier than CRP, PCT, and SAA. HBP was associated with pulmonary levels of ventilation and lesions by radiology examination, and its levels were significantly worse in AE-ILD patients. However, HBP did not show a correlation to the pathology quantitative evaluation. In conclusion, HBP could potentially evaluate the progression and prognosis of AE-ILD. Because ILD patients are susceptible to infection, and since HBP can identify co-infection, this marker would be of great clinical importance. HBP is possibly predictive of acute exacerbation.
Evaluation of Monoexponential, Stretched‐Exponential and Intravoxel Incoherent Motion MRI Diffusion Models in Early Response Monitoring to Neoadjuvant Chemotherapy in Patients With Breast Cancer—A Preliminary Study
Authors: Almutlaq Zyad M. , Wilson Daniel J. , Bacon Sarah E. , Sharma Nisha , Stephens Samuel , Dondo Tatendashe , Buckley David L.
Published: February 2022

Background

There has been a growing interest in exploring the applications of stretched‐exponential (SEM) and intravoxel incoherent motion (IVIM) models of diffusion‐weighted imaging (DWI) in breast imaging, with the focus on differentiation of breast lesions. However, the use of SEM and IVIM models to predict early response to neoadjuvant chemotherapy (NACT) has received less attention.

Purpose

To investigate the value of monoexponential, SEM, and IVIM models to predict early response to NACT in patients with primary breast cancer.

Study Type

Prospective.

Population

Thirty‐seven patients with primary breast cancer (aged 46 ± 11 years) due to undergo NACT.

Field Strength/Sequences

A 1.5‐T MR scanner, T1‐weighted three‐dimensional spoiled gradient‐echo, two‐dimensional single‐shot spin‐echo echo‐planar imaging sequence (DWI) at six b‐values (0–800 s mm−2).

Assessment

Tumor volume, apparent diffusion coefficient, tissue diffusion (Dt), pseudo‐diffusion coefficient (Dp), perfusion fraction (f), distributed diffusion coefficient, and alpha (α) were extracted, following volumetric sampling of the tumors, at three time‐points: pretreatment, post one and three cycles of NACT.

Statistical Tests

Mann–Whitney test, receiver operating characteristic (ROC) curve. Statistical significance level was P < 0.05.

Results

Following NACT, 17 patients were determined to be pathological responders and 20 nonresponders. Tumor volume was significantly larger in nonresponders at each MRI time‐point and demonstrated reasonable performance in predicting response (area under the ROC curve [AUC] = 0.83–0.87). No significant differences between groups were found in the diffusion coefficients at each time‐point (P = 0.09–1). The parameters α (SEM), f, and f × Dp (IVIM) were able to differentiate between response groups after one cycle of NACT (AUC = 0.73, 0.72, and 0.74, respectively).

Conclusion

Diffusion coefficients derived from the monoexponential, SEM, and IVIM models did not predict pathological response. However, the IVIM‐derived parameters f and f × Dp and the SEM‐derived parameter α were able to predict response to NACT in breast cancer patients following one cycle of NACT.

Level of Evidence

2

Technical Efficacy Stage

2
Compact 589 nm yellow source generated by frequency‐doubling of passively Q‐switched Nd:YVO4 Raman laser
Authors: Li Yahong , Huang Xiaohong , Mao Wenjie , Xu Jing , Duan Yanmin , Zhu Haiyong
Published: February 2022

Compact 589 nm yellow source was reported and generated from intracavity frequency‐doubling of c‐cut YVO4/Nd:YVO4/YVO4 Raman laser. A Cr4+:YAG/YAG composite was adopted for compact passively Q‐switching operation. Double‐end composited Nd:YVO4 crystal was designed to reduce the thermal effect and increase Raman crystal length. Both noncritical phase‐matching (NCPM) LBO crystal and critical phase‐matching (CPM) BBO crystal were used as frequency doubling crystal for comparison. 780 mW output power of 589 nm yellow emission was achieved with an incident pump power of 16 W. The pulse repetition frequency and pulse width were 41 kHz and 3.6 ns at the maximum output power, respectively. The results show passively Q‐switched operation provides a compact method to obtain 589 nm yellow emission.
A deep learning system for automated kidney stone detection and volumetric segmentation on noncontrast CT scans
Authors: Elton Daniel C. , Turkbey Evrim B. , Pickhardt Perry J. , Summers Ronald M.
Published: February 2022

Purpose

Early detection and size quantification of renal calculi are important for optimizing treatment and preventing severe kidney stone disease. Prior work has shown that volumetric measurements of kidney stones are more informative and reproducible than linear measurements. Deep learning‐based systems that use abdominal noncontrast computed tomography (CT) scans may assist in detection and reduce workload by removing the need for manual stone volume measurement. Prior to this work, no such system had been developed for use on noisy low‐dose CT or tested on a large‐scale external dataset.

Methods

We used a dataset of 91 CT colonography (CTC) scans with manually marked kidney stones combined with 89 CTC scans without kidney stones. To compare with a prior work half the data was used for training and half for testing. A set of CTC scans from 6185 patients from a separate institution with patient‐level labels were used as an external validation set. A 3D U‐Net model was employed to segment the kidneys, followed by gradient‐based anisotropic denoising, thresholding, and region growing. A 13 layer convolutional neural network classifier was then applied to distinguish kidney stones from false positive regions.

Results

The system achieved a sensitivity of 0.86 at 0.5 false positives per scan on a challenging test set of low‐dose CT with many small stones, an improvement over an earlier work that obtained a sensitivity of 0.52. The stone volume measurements correlated well with manual measurements (). For patient‐level classification, the system achieved an area under the receiver‐operating characteristic of 0.95 on an external validation set (sensitivity = 0.88, specificity = 0.91 at the Youden point). A common cause of false positives were small atherosclerotic plaques in the renal sinus that simulated kidney stones.

Conclusions

Our deep‐learning‐based system showed improvements over a previously developed system that did not use deep learning, with even higher performance on an external validation set.
Suppression of RIP1 activity via S415 dephosphorylation ameliorates obesity‐related hepatic insulin resistance
Authors: Wang Yanping , Xiong Jie , Yuan Yanmei , Wu Ping , Peng Chao , Wang Yibing , Lu Junxi , Yin Yue , Xu Junting , Chen Suzhen , Liu Junli
Published: February 2022

Objective

Receptor‐interacting serine/threonine‐protein kinase 1 (RIP1) is a well‐documented key regulator of TNFα‐mediated inflammation, apoptosis, and necroptosis, which contribute to the development of obesity‐related metabolic diseases such as nonalcoholic steatohepatitis. However, the mechanism regarding how RIP1 influences obesity‐related insulin resistance remains elusive.

Methods

Primary hepatocytes with necrostatin 1 treatment or RIP1 expression were exposed to palmitic acid (PA), prior to the examination of cellular insulin signaling. Phosphorylation sites of RIP1 were detected by liquid chromatography with tandem mass spectrometry, and RIP1 variants with mutated phosphorylation sites were overexpressed in hepatocytes to identify the specific residue that influenced the RIP1‐mediated insulin resistance. Adenovirus expressing RIP1 (S415A) mutant were administered into diet‐induced obese mice to assess the effects on insulin sensitivity.

Results

This study uncovered an aberrant increase in RIP1 activity during the development of obesity‐induced insulin resistance. Inhibition of RIP1 activity with necrostatin 1 ameliorated PA‐ or high‐fat diet‐caused hepatic insulin resistance. With liquid chromatography with tandem mass spectrometry analysis and mutagenesis screening, S415, a novel phosphorylation site of RIP1, was identified to be responsible for RIP1‐mediated insulin resistance. Loss‐of‐function mutation of S415 efficiently blunted RIP1‐evoked insulin resistance in PA‐treated hepatocytes or diet‐induced obese mice.

Conclusions

These findings highlight the diabetogenic role of RIP1 S415 and propose RIP1 as a promising therapeutic target for type 2 diabetes.
A multi‐period integrated planning and scheduling approach for developing energy systems
Authors: Allen Richard Cory , Baratsas Stefanos G. , Kakodkar Rahul , Avraamidou Styliani , Demirhan Cosar Doga , Heuberger‐Austin Clara F. , Klokkenburg Mark , Pistikopoulos Efstratios N.
Published: February 2022

In this work, we present a generic multi‐period integrated infrastructure planning and operational scheduling approach for developing energy systems. The methodology is applicable to energy systems with multiple resources, locations, processing pathways, and planning periods in which infrastructure decisions can be carried out. The framework incorporates a graph based approach to mode based scheduling, in which the mode transitions are mapped to a directed graph. We illustrate the applicability and effectiveness of the overall framework through the use of a case study examining the long‐term development of a multi‐site energy‐intensive hydrogen based energy system in Texas. In the case study, we find that developing the energy system over the course of its operational life as opposed to the beginning of its operational life reduces its capital and operational cost by over 20%.
Effects of dicumyl peroxide on cross‐linking pure poly(butylene succinate) foaming materials for high expansion and high mechanical strength
Authors: Xia Bihua , Wang Yang , Jiang Jie , Zhang Xuhui , Li Ting , Ma Piming , Chen Mingqing , Dong Weifu
Published: February 2022

This paper fabricated the cross‐linking poly(butylene succinate) foaming materials with high expansion ratio, high mechanical strength, and high degradation rate though cross‐linking and molding compression methods. With dicumyl peroxide content increasing, complex viscosity, and storage modulus appear to increase tendency. The properties of cell size, distribution, mechanical properties, and thermal conductivity all appear the first increasing and then decreasing trend with dicumyl peroxide content increasing. When dicumyl peroxide concentration is 6 wt% and azodicarbonamide concentration is 1 wt%, pure cross‐linking poly(butylene succinate) foaming material's expansion ratio and compression strength could reach 7.03 and 5.61 MPa, respectively. In addition, this pure cross‐linking poly(butylene succinate) foaming material has high degradability, and the degradation ratio could get 80% in alkaline aqueous solution.
Can the jigsaw puzzle model of protein folding re‐assemble a hydrophobic core?
Authors: Biswas Gargi , Ghosh Semanti , Basu Sankar , Bhattacharyya Dhananjay , Datta Alok Kumar , Banerjee Rahul
Published: February 2022

According to the “jigsaw puzzle” model of protein folding, the isomorphism between sequence and structure is substantially determined by the specific geometry of side‐chain interactions, within the protein interior. In this work, we have attempted to predict the hydrophobic core of cyclophilin (LdCyp) from Leishmania donovani, utilizing a surface complementarity function, which selects for high goodness of fit between hydrophobic side‐chain surfaces, rather in the manner of assembling a three‐dimensional jigsaw puzzle. The computational core prediction method implemented here has been tried on two distinct scenarios, on the LdCyp polypeptide chain with native non‐core residues and all core residues initially set to alanine, on a poly‐glycine polypeptide chain. Molecular dynamics simulations appeared to indicate partial destabilization of the two designed sequences. However, experimental characterization of the designed sequences by circular dichroism (CD) spectroscopy and denaturant (GdmCl) induced unfolding, demonstrated disordered proteins. Stepwise reconstruction of the designed cores by cumulative sequential mutations identified the specific mutation (M122L) as primarily responsible for fold collapse and all design objectives were achieved upon rectifying this mutation. In summary, the study demonstrates regions of the core to contain highly specific (jigsaw puzzle‐like) interactions sensitive to any perturbations and a predictive algorithm to identify such regions. A mutation within the core has been identified which exercises an inordinate influence on the global fold, reminiscent of metamorphic proteins. In addition, the computational procedure could predict substantial regions of the core (given main‐chain coordinates) without any reference to non‐core residues.
Radar and optical remote sensing for near real‐time assessments of cyclone impacts on coastal ecosystems
Authors: Mondal Pinki , Dutta Trishna , Qadir Abdul , Sharma Sandeep
Published: February 2022

Rapid impact assessment of cyclones on coastal ecosystems is critical for timely rescue and rehabilitation operations in highly human‐dominated landscapes. Such assessments should also include damage assessments of vegetation for restoration planning in impacted natural landscapes. Our objective is to develop a remote sensing‐based approach combining satellite data derived from optical (Sentinel‐2), radar (Sentinel‐1), and LiDAR (Global Ecosystem Dynamics Investigation) platforms for rapid assessment of post‐cyclone inundation in non‐forested areas and vegetation damage in a primarily forested ecosystem. We apply this multi‐scalar approach for assessing damages caused by the cyclone Amphan that hit coastal India and Bangladesh in May 2020, severely flooding several districts in the two countries, and causing destruction to the Sundarban mangrove forests. Our analysis shows that at least 6821 sq. km. land across the 39 study districts was inundated even after 10 days after the cyclone. We further calculated the change in forest greenness as the difference in normalized difference vegetation index (NDVI) pre‐ and post‐cyclone. Our findings indicate a <0.2 unit decline in NDVI in 3.45 sq. km. of the forest. Rapid assessment of post‐cyclone damage in mangroves is challenging due to limited navigability of waterways, but critical for planning of mitigation and recovery measures. We demonstrate the utility of Otsu method, an automated statistical approach of the Google Earth Engine platform to identify inundated areas within days after a cyclone. Our radar‐based inundation analysis advances current practices because it requires minimal user inputs, and is effective in the presence of high cloud cover. Such rapid assessment, when complemented with detailed information on species and vegetation composition, can inform appropriate restoration efforts in severely impacted regions and help decision makers efficiently manage resources for recovery and aid relief. We provide the datasets from this study on an open platform to aid in future research and planning endeavors.
‘Scare the bear’ by heeding guidance to address workplace bullying
Authors: Hodges Dawn Z.
Published: February 2022

Not long ago, I had lunch with a former colleague. She was recounting an incident that happened at her vacation home in Florida when she was cooking a rather fragrant meal. She looked out on the patio to see a black bear tear through the screen and come look in her back door. She called animal control. They said they don't relocate the bears because “they don't do well in the wild.” So, what was she to do? “Scare the bear,” they told her.
Living Stone Bridges: Epistemological Divides in Heritage Environmental Communication
Authors: Stoffle Richard
Published: February 2022

Indigenous people share ancient epistemological understandings of the world. These define for them what makes up the world, how forces influence these components, and why this all happens. These understandings are basic in that they frame human value orientations, call for individual and group action, and interpret natural and human events. Because epistemology involves ancient shared cultural understandings of the world, talking about the world involves cross-cultural communication, which is a special feature of anthropology. This chapter is an analysis of epistemological divides in cross-cultural communication about massive stone bridges. The divide is most clearly viewed when Native American cultural experts explain the meaning and purpose of stone bridges to Western science-trained National Park Service managers and geologists. To the former, the stone bridges are alive and were made at Creation as a place for World-balancing ceremonies and as portals to and from other dimensions. To the latter, stone bridges are inert remanent sandstone deposits that have been eroded into oxbows and undercut by small rivers over millions of years.
Topological G2 and Spin(7) strings at 1-loop from double complexes
Authors: Ashmore Anthony , Coimbra André , Strickland-Constable Charles , Svanes Eirik Eik , Tennyson David
Published: February 2022

Abstract

We study the topologicalG2and Spin(7) strings at 1-loop. We define new double complexes for supersymmetric NSNS backgrounds of string theory using generalised geometry. The 1-loop partition function then has a target-space interpretation as a particular alternating product of determinants of Laplacians, which we have dubbed the analytic torsion. In the case without flux where these backgrounds have special holonomy, we reproduce the worldsheet calculation of theG2string and give a new prediction for the Spin(7) string. We also comment on connections with topological strings on Calabi-Yau and K3 backgrounds.
Difference-based Equivalent Static Load Method with adaptive time selection and local stiffness adaption
Authors: Triller J. , Immel R. , Harzheim L.
Published: February 2022

Structural optimization of crash-related problems usually involves nonlinearities in geometry, material, and contact. The Equivalent Static Load (ESL) method provides a method to solve such problems. It has previously been extended to employ an individual Finite Element model describing the deformed geometry at each considered time step under the name Difference-based Equivalent Static Load (DiESL) method. This paper demonstrates how an appropriate selection of the time steps in each cycle can further improve the convergence behavior of the DiESL method. It is shown that the adaptive selection of time steps leads to better objective values and more reliable convergence to the presumed global optimum. Furthermore, the DiESL extension enables the adaption of path-dependent structural properties of the original nonlinear problem like material stiffness in each linear auxiliary load case. In this paper, an adaption of the Young’s modulus on element level in the linear auxiliary problem corresponding to the local plasticization in the nonlinear dynamic problem is successfully implemented. Here, the test examples indicate that an observable improvement can only be obtained if neither the elements in the elastic nor in the plastic range are dominating the structure’s behavior.