bluuebunny/crossref_metadata_2025 huggingface dataset:
Coupling Low‐Tortuosity Carbon Matrix with Single‐Atom Chemistry Enables Dendrite‐Free Potassium‐Metal Anode
Authors: Zhang Dianwei , Ma Xuemei , Wu Lichen , Wen Jie , Li Fuxiang , Zhou Jiang , Rao Apparao M. , Lu Bingan
Published: November 2022

Potassium metal is an ideal anode for potassium‐metal batteries due to its low electrode potential and high theoretical capacity. Nevertheless, infinite volume change, uncontrollable K dendrite growth, and unstable solid‐electrolyte interfaces severely restrain its practical viability. Inspired by the vertical channels in natural wood, a spatial control strategy is proposed to address the above challenges using a low‐tortuosity carbon matrix decorated with single‐atom Co catalysts that act as K hosts (denoted as SA‐Co@HC). The homogenously supported Co atoms on the nitrogen‐doped carbon matrix reduce the nucleation energy barrier and promote the deposition kinetics of K. Furthermore, the conductive low‐tortuosity matrix can alter the electric field and allow fast K‐ion transport in the vertical direction. More importantly, the SA‐Co@HC host provides sufficient channel spaces to withstand the tremendous electrode volume change upon cycling. Benefitting from the synergetic effects of the SA‐Co@HC host, the symmetric cell using a SA‐Co@HC/K composite electrode demonstrates a dendrite‐free potassium plating/striping behavior, as well as achieving superb cycling stability of more than 2500 h at 0.5 mA cm−2 in a carbonate‐based electrolyte. The full cell coupled with potassium‐free organic cathodes, the SA‐Co@HC/K composite anode helps deliver excellent cycle and rate performances compared to the bare K anode.
Recent Progress Toward Commercialization of Flexible Perovskite Solar Cells: From Materials and Structures to Mechanical Stabilities
Authors: Ma Yingzhuang , Lu Zheng , Su Xiaodong , Zou Guifu , Zhao Qing
Published: November 2022

Perovskite solar cells (PSCs) are regarded as a marvelous candidate in the revolution of photovoltaic (PV) technology due to the rapid development in the past decade. Flexible perovskite solar cells (FPSCs) are supposed to be an attractive commercialization option with various potential applications, including portable electronics, wearable power sources, and large‐scale industrial roofing. FPSCs have the advantages of low cost, high efficiency, light weight, flexibility, and more importantly, the feasibility of mass production with a roll‐to‐roll industrial process. Recently, many advances in FPSCs have been reported with an efficiency of over 20%. Herein, the critical issues and breakthroughs of FPSCs are elucidated comprehensively, involving materials selection and structure design that are suitable for flexible and durable substrates, transparent electrodes, low‐temperature large‐area fabrication, and mechanical flexible stability in the corresponding part. Finally, challenges and perspectives toward the commercialization of FPSCs are addressed in future developments.
Relationship between rice grain protein content and key phenotypes in rice
Authors: Shi Shijie , Zhao Dan , Xing Junyang , Pan Keqiang , Ma Junjie , Wang Xiaodong , Liu Juan , Cao Cougui , Jiang Yang
Published: November 2022

In our previous study, it was found that protein content was one of the most important factors affecting rice‐eating quality. Because rice cultivars have different phenotypes, they may also have different protein concentrations and eating quality. Based on published phenotypic and measured protein content of 706 rice (Oryza sativa L.) cultivars [453 tropical indica, (O. sativa indica) 61 tropical japonica (O. sativa japonica), 22 temperate indica, and 169 temperate japonica], we studied the potential relationship between grain protein content and the rice phenotype (culm length, panicle length, thousand grain weight, and grain length) through cluster analysis and canonical correlation analysis. The results demonstrated significant differences between japonica and indica rice, as well as between landrace rice and modern rice varieties. The protein content of japonica (average = 8.76%) was higher than that of indica (average = 8.11%). The protein content of all japonica was negatively correlated with culm length (p = 0.007) and panicle length (p = 0.006). The protein content of all indica was positively correlated with grain length (p = 0.0005) and grain length/width ratio (p = 0.043). Canonical correlation analysis showed that panicle length and grain width had the highest canonical loadings and canonical cross‐loadings on the external phenotype and grain characteristics in rice with different protein contents. Panicle length and grain width could better reflect rice phenotype traits under the identical grain protein content type.
Topdress strategies and remote sensing for nitrogen management in processing carrots
Authors: Metiva Michael , Bunting Erin L. , Steinke Kurt , Hayden Zachary D.
Published: November 2022

Improved nitrogen (N) fertilizer management strategies are required to optimize yield and quality in processing carrots (Daucus carota L.) while minimizing risks of N loss. A 2‐year field study was conducted in commercial carrot fields near Hesperia and Pentwater, MI, USA, to investigate the effects of N fertilizer rate (29, 67, 135, and 202 kg ha−1 N), topdress N frequency (single vs. three split applications), and timing of split N applications on carrot production and N utilization. In addition, the potential for remote sensing‐based vegetation indices (VIs) to guide in‐season N topdress decisions was evaluated relative to conventional methods including petiole sap nitrate testing. Both carrot root yield and shoot biomass increased with greater N rates but did not plateau. Split‐applied topdress N and timing of topdress applications did not affect yield. However, greater N rates, single front‐loaded applications, and both earlier and later than typical topdress timings exhibited potential to increase N loss depending on the year. While VIs explained at most 66% and 29% of the variation in yield in 2019 and 2020, respectively, the indices consistently explained greater variation compared to petiole sap nitrate (6%), shoot N concentration (8%), and carrot root (10%) and shoot (14%) weights. Hypothetical N topdress decisions made using VI‐based sufficiency indices recommended N 26% less often than petiole sap nitrate, but more research is needed to evaluate reference and threshold selections. Despite labor and technological tradeoffs, remote sensing may increase accuracy, resolution, and scalability of N decision support in processing carrot production.
Behavioral and physiological response to inequity in bonobos (Pan paniscus)
Authors: Verspeek Jonas , Stevens Jeroen M. G.
Published: November 2022

Inequity aversion (IA), the affective, cognitive, and behavioral response to inequitable outcomes, allows individuals to avoid exploitation and therefore stabilizes cooperation. The presence of IA varies across animal species, which has stimulated research to investigate factors that might explain this variation, and to investigate underlying affective responses. Among great apes, IA is most often studied in chimpanzees. Here, we investigate IA in bonobos, a reputedly tolerant and cooperative species for which few IA studies are available. We describe how bonobos respond to receiving less preferred rewards than a partner in a token exchange task. We show that bonobos respond to receiving less preferred rewards by refusing tokens and rewards, and by leaving the experimental area. Bonobos never refused a trial when receiving preferred rewards, and thus showed no advantageous IA. We also investigate the variability in the disadvantageous IA response on a dyadic level, because the level of IA is expected to vary, depending on characteristics of the dyad. Like in humans and chimpanzees, we show that the tolerance towards inequity was higher in bonobo dyads with more valuable relationships. To study the affective component of IA, we included behavioral and physiological measures of arousal: a displacement behavior (rough self‐scratching) and changes in salivary cortisol levels. Both measures of arousal showed large variability, and while analyses on rough self‐scratching showed no significant effects, salivary cortisol levels seemed to be lower in subjects that received less than their partner, but higher in subjects that received more than their partner, albeit that both were not significantly different from the equity condition. This suggests that although overcompensated bonobos showed no behavioral response, they might be more aroused. Our data support the cooperation hypothesis on an interspecific and intraspecific level. They show inequity aversion in bonobos, a reputedly cooperative species, and suggest that the variability in IA in bonobos can be explained by their socioecology. Most successful cooperative interactions happen between mothers and their sons and among closely bonded females. The limited need to monitor the partners' investment within these dyads can result in a higher tolerance towards inequity. We therefore suggest future studies to consider relevant socioecological characteristics of the species when designing and analyzing IA studies.
Pd0‐Catalyzed Asymmetric Carbonitratation Reaction Featuring an H‐Bonding‐Driven Alkyl−PdII−ONO2 Reductive Elimination
Authors: Qi Linjun , Dong Ming , Qian Jinlong , Yu Shuling , Tong Xiaofeng
Published: November 2022

Reductive elimination of alkyl−PdII−O is a synthetically useful yet underdeveloped elementary reaction. Here we report that the combination of an H‐bonding donor [PyH][BF4] and AgNO3 additive under toluene/H2O biphasic system can enable such elementary step to form alkyl nitrate. This results in the Pd0‐catalyzed asymmetric carbonitratations of (Z)‐1‐iodo‐1,6‐dienes with (R)‐BINAP as the chiral ligand, affording alkyl nitrates up to 96 % ee. Mechanistic studies disclose that the reaction consists of oxidative addition of Pd0 catalyst to vinyl iodide, anion ligand exchange between I− and NO3−, alkene insertion and SN2‐type alkyl−PdII−ONO2 reductive elimination. Evidences suggest that H‐bonding interaction of PyH⋅⋅⋅ONO2 can facilitate dissociation of O2NO− ligand from the alkyl−PdII−ONO2 species, thus enabling the challenging alkyl−PdII−ONO2 reductive elimination to be feasible.
Controlling Selectivity in Plasmonic Catalysis: Switching Reaction Pathway from Hydrogenation to Homocoupling Under Visible‐Light Irradiation
Authors: Peiris Erandi , Hanauer Sébastien , Le Tien , Wang Jiale , Salavati‐fard Taha , Brasseur Paul , Formo Eric V. , Wang Bin , Camargo Pedro H. C.
Published: November 2022

Plasmonic catalysis enables the use of light to accelerate molecular transformations. Its application to the control reaction selectivity is highly attractive but remains challenging. Here, we have found that the plasmonic properties in AgPd nanoparticles allowed different reaction pathways for tunable product formation under visible‐light irradiation. By employing the hydrogenation of phenylacetylene as a model transformation, we demonstrate that visible‐light irradiation can be employed to steer the reaction pathway from hydrogenation to homocoupling. Our data showed that the decrease in the concentration of H species at the surface due to plasmon‐enhanced H2 desorption led to the control in selectivity. These results provide important insights into the understanding of reaction selectivity with light, paving the way for the application of plasmonic catalysis to the synthesis of 1,3‐diynes, and bringing the vision of light‐driven transformations with target selectivity one step closer to reality.
Micromolar Affinity and Higher: Synthetic Host–Guest Complexes with High Stabilities
Authors: Sarkar Sayan , Ballester Pablo , Spektor Mark , Kataev Evgeny A.
Published: November 2022

The design of high‐affinity synthetic host–guest complexes is of paramount importance because they are key elements in constructing unprecedented supramolecular assemblies, functional materials, molecular probes, artificial signal transduction events, and interfaces with the biological world. The present review article collects recent achievements in the design of 1 : 1 host–guest complexes with outstanding stabilities, i.e., exceeding 106 M−1. The relationships between the measured thermodynamic constants and the structural parameters of the interacting species are analyzed. The design features of high‐affinity hosts are discussed in light of their binding properties. Different solvents and different types of noncovalent interactions are considered for the stabilization of the complexes. Finally, some hints are provided for the design of future synthetic receptors displaying high affinity and selectivity.
Electrochemistry Visualization Tool to Support the Electrochemical Analysis of Batteries
Authors: de Souza Matheus Leal , Duquesnoy Marc , Morcrette Mathieu , Franco Alejandro A.
Published: November 2022

To meet the expected performance requirements of lithium‐ion batteries (LIBs), novel electrode materials, coatings and electrolytes have been studied in terms of their degradation mechanisms. Nevertheless, most of the methods used to track these mechanisms are notin operando, i. e., they do not follow them upon the practical LIB cell operation. The differential voltage analysis (DVA) and the incremental capacity analysis (ICA) constitutein operandotechniques that can greatly help in monitoring batteries degradation mechanisms. We report here anin housedeveloped software that allows the visualization of the DVA and the ICA curves of tested cells, with the possibility of rebuilding an experimental full‐cell capacity vs. potential curve through fitting of its electrodes’ half‐cell capacity vs. potential curves. Those features can be applied to multiple charge‐discharge cycles without data pretreatment, offering data exportation. We illustrate the functionalities of our software and indicate perspectives for its further development.
Design of Artificial Enzymes: Insights into Protein Scaffolds
Authors: Hanreich Stefanie , Bonandi Elisa , Drienovská Ivana
Published: November 2022

The design of artificial enzymes has emerged as a promising tool for the generation of potent biocatalysts able to promote new‐to‐nature reactions with improved catalytic performances, providing a powerful platform for wide‐ranging applications and a better understanding of protein functions and structures. The selection of an appropriate protein scaffold plays a key role in the design process. This review aims to give a general overview of the most common protein scaffolds that can be exploited for the generation of artificial enzymes. Several examples are discussed and categorized according to the strategy used for the design of the artificial biocatalyst, namely the functionalization of natural enzymes, the creation of a new catalytic site in a protein scaffold bearing a wide hydrophobic pocket and de novo protein design. The review is concluded by a comparison of these different methods and by our perspective on the topic.
Frequency and outcomes of STEMI patients presenting between 12 and 24 h after symptom onset: Late‐presenting STEMI
Authors: Griffin Anna C. Gonzalez , Yildiz Mehmet , Bradley Steven , Smith Jenna E. , Garcia Santiago , Schmidt Christian W. , Garberich Ross , Walser‐Kuntz Evan , Traverse Jay , Jollis James G. , Sharkey Scott W. , Henry Timothy D.
Published: November 2022

Objectives

To assess the characteristics and prognosis of ST‐elevation myocardial infarction (STEMI) patients, presenting between 12 and 24 h after symptom onset, in contemporary regional STEMI systems of care in the United States.

Background

Previous observational studies have been inconsistent regarding the benefit of primary percutaneous coronary intervention (PCI) compared with conservative management for late‐presenting STEMI patients and the majority of randomized trials are from the fibrinolytic era.

Methods

Using a two‐center registry‐based cohort from March 2003 to December 2020, we evaluated the frequency, clinical characteristics, and outcomes of STEMI patients, stratified by symptom onset to balloon time: <3, 3−6, 6−12, and 12−24 h (late presenters).

Results

Among 5427 STEMI patients with available symptom onset time, 6.2% were late presenters, which increased to 11% during the early phase of the Covid‐19 pandemic. As symptom onset to balloon time increased, patients were more likely to be older, female, and have a history of hypertension and diabetes mellitus. Late presenters with an identifiable culprit lesion were less likely to be revascularized with PCI (96%, 96%, 95%, and 92%; p for trend = 0.004) and had a longer median door‐to‐balloon time (82, 109, 107, and 117 min; p for trend < 0.001). In‐hospital and 1‐year death risks were comparable between late and earlier presenters.

Conclusion

Despite the unfavorable risk profile and longer door‐to‐balloon time, clinical outcomes of late presenters were similar to those presenting within 12 h of symptom onset.
Incorporating Pd into Cu‐Coordinated Metal‐Organic Frameworks to Promote N2 Electrochemical Reduction into Ammonia
Authors: Huang Hao , Liu Qiaoxi , Cheng Qingpeng , Zhang Maolin , Liu Jialei
Published: November 2022

Fixation nitrogen using renewable energy has attracted much attention recently. However, the performance is limited by the competing hydrogen evolution reaction (HER) and the difficulty in activating N2. Here, an attractive strategy was proposed to enhance the electrochemical nitrogen reduction reaction (NRR) activity by introducing Pd into the HKUST‐1 framework. After thermal treatment, the obtained Pd/HKUST‐1 (250 °C) catalyst exhibited an ammonia production rate of 42.0 mg/gcat ⋅ h at −0.4 V vs. RHE with Faradaic efficiency of 4.6 %. The ammonia production reached as high as 415 mg/gcat in a 10‐hours stability test. With the assistance of density functional theory (DFT) calculations, the incorporated Pd was revealed to have the unique property to react with adsorbed H (Had) atom from HER and form α‐PdH species. Compared with other metals such as Ag, Au, and Pt, the in situ formed α‐PdH species could reduce the energy barrier of the rate‐limiting *N2H step, resulting in an enhanced NRR activity.
Selective Radical Oxidation of Cyclohexane to Adipic Acid at Electrochemical Interfaces
Authors: Tian Hao , Zhang Yujun , Zhang Ziyang , Lv Tingting , Bian Lei , Wang Hong , Li Jianxin , Yamauchi Yusuke , Wang Zhong‐Li
Published: November 2022

Direct conversion of cyclohexane to adipic acid (AA) under mild conditions is an attractive technology in response to the increasing industrial demand of chemical intermediate AA. Exploring advanced free radical oxidation systems is the key to converting cyclohexane in a direct and mild manner. This study demonstrates that electrocatalytic water oxidation can quantitatively generate hydroxyl radicals (⋅OH) to selectively oxidize cyclohexane to AA by a vanadium oxide (VOx)‐platinum (Pt) composite catalyst coupled with persulfate (PS) redox mediator at the electrode/electrolyte interface under ambient temperature and pressure. The three active components of VOx, Pt, and PS can produce different concentrations of ⋅OH radicals alone or in combination, resulting in different AA selectivity and cyclohexane conversion, and the activity increased with the increase of free radical concentration before AA peroxidation. The optimized ternary oxidation system of VOx‐Pt‐PS achieved a cyclohexane conversion of 85 % with 95 % AA selectivity and the corresponding yield was 81 %, better than most traditional oxidation systems. Electrochemical interfaces‐driven radical oxidation provides opportunities to oxidatively convert many other inexpensive hydrocarbons to value‐added chemicals.
Facile Formation of Stable Neutral Radicals and Cations from [22]Smaragdyrin BF2Complexes
Authors: Deng Weikang , Liu Yang , Shimizu Daiki , Tanaka Takayuki , Nakai Akito , Rao Yutao , Xu Ling , Zhou Mingbo , Osuka Atsuhiro , Song Jianxin
Published: November 2022

meso‐Trimesityl‐substituted [20]smaragdyrin freebase was synthesized byp‐toluenesulfonic acid catalyzed reaction of 5‐mesityldipyrromethane and 2,14‐dibromodipyrrin in an improved yield of 63 %. Unexpectedly, treatment of the [20]smaragdyrin freebase with BF3 ⋅ OEt2and triethylamine (TEA) gave a stable radical species, in which the BF2unit is coordinated at the tripyrrin site, probably by ready release of a hydrogen atom of a [22]smaragdyrin BF2complex. Similar treatment of [22]smaragdyrin free base produced another [22]smaragdyrin BF2complex, in which the BF2unit is coordinated at the dipyrrin site. The tripyrrin site coordinated neutral radical was oxidized with AgSbF6to give a stable antiaromatic cation; this was reduced with NaBH4to its 22π congener, which was easily oxidized back to the neutral radical in the air and rearranged to thermodynamically stable dipyrrin site coordinated [22]smaragdyrin BF2complex upon treatment with BF3 ⋅ OEt2and TEA. Further, the dipyrrin site coordinated [22]smaragdyrin BF2complex was similarly oxidized to a stable neutral radical and a stable cation in a stepwise manner. This work demonstrates a rare ability of smaragdyrin BF2complexes to exist in multiple redox states, particularly forming a stable neutral radical by facile release of a hydrogen atom.
Clearing an ESKAPE Pathogen in a Model Organism; A Polypyridyl Ruthenium(II) Complex Theranostic that Treats a Resistant Acinetobacter baumannii Infection in Galleria mellonella
Authors: Smitten Kirsty , Southam Hannah M , Fairbanks Simon , Graf Arthur , Chauvet Adrien , Thomas Jim A
Published: November 2022

In previous studies we have described the therapeutic action of luminescent dinuclear ruthenium(II) complexes based on the tetrapyridylphenazine, tpphz, bridging ligand on pathogenic strains of Escherichia coli and Enterococcus faecalis. Herein, the antimicrobial activity of the complex against pernicious Gram‐negative ESKAPE pathogenic strains of Acinetobacter baumannii (AB12, AB16, AB184 and AB210) and Pseudomonas aeruginosa (PA2017, PA_ 007_ IMP and PA_ 004_ CRCN) are reported. Estimated minimum inhibitory concentrations and minimum bactericidal concentrations for the complexes revealed the complex shows potent activity against all A. baumannii strains, in both glucose defined minimal media and standard nutrient rich Mueller‐Hinton‐II. Although the activity was lower in P. aureginosa, a moderately high potency was observed and retained in carbapenem‐resistant strains. Optical microscopy showed that the compound is rapidly internalized by A. baumannii. As previous reports had revealed the complex exhibited no toxicity in Galleria Mellonella up to concentrations of 80 mg/kg, the ability to clear pathogenic infection within this model was explored. The pathogenic concentrations to the larvae for each bacterium were determined to be≥105 for AB184 and≥103 CFU/mL for PA2017. It was found a single dose of the compound totally cleared a pathogenic A. baumannii infection from all treated G. mellonella within 96 h. Uniquely, in these conditions thanks to the imaging properties of the complex the clearance of the bacteria within the hemolymph of G. mellonella could be directly visualized through both optical and transmission electron microscopy.
Self Cycloaddition of o‐Naphthoquinone Nitrosomethide to (±) Spiro{naphthalene(naphthopyranofurazan)}‐one Oxide: An Insight into its Formation
Authors: Tzeli Demeter , Gerontitis Ioannis E. , Petsalakis Ioannis D. , Tsoungas Petros G. , Varvounis George
Published: November 2022

2‐Hydroxy‐1‐naphthaldehyde oxime was oxidized by AgO (or Ag2O), in presence of N‐methyl morpholine N‐oxide (NMMO), to the title spiro adduct‐dimer (±)‐Spiro{naphthalene‐1(2H),4′‐(naphtho[2′,1′:2,3]pyrano[4,5‐c]furazan)}‐2‐one‐11′‐oxide by a Diels‐Alder(D−A) type self‐cycloaddition, through the agency of an o‐naphthoquinone nitrosomethide (o‐NQM). Moreover, 2‐hydroxy‐8‐methoxy‐1‐naphthaldehyde oxime was prepared and subjected to the same oxidation conditions. Its sterically guided result, 9‐methoxynaphtho[1,2‐d]isoxazole, was isolated, instead of the expected spiro adduct. The peri intramolecular H bonding in the oxime is considered to have a key contribution to the outcome. Geometry and energy features of the oxidant‐ and stereo‐guided selectivity of both oxidation outcomes have been explored by DFT, perturbation theory and coupled cluster calculations. The reaction free energy of the D−A intermolecular cycloaddition is calculated at −82.0 kcal/mol, indicating its predominance over the intramolecular cyclization of ca. −37.6 kcal/mol. The cycloaddition is facilitated by NMMO through dipolar interactions and hydrogen bonding with both metal complexes and o‐NQM. The 8(peri)‐OMe substitution of the reactant oxime sterically impedes formation of the spiro adduct, instead it undergoes a more facile cyclodehydration to the isoxazole structure by ca. 4.9 kcal/mol.
Validation of the French version of the ICHOM adult oral health standard set
Authors: Nicolas‐Boluda Alba , Simon Stephane
Published: November 2022

Introduction

The ICHOM Adult Oral Health Standard Set (AOHSS) recently developed by the ICHOM Oral Adult Health Working Group is a standard set of outcomes designed for its collection in clinical practice in dental health. The outcome standard set is made up of clinical‐reported outcome measures (CROMs) and patient‐reported outcome measures (PROMs). The purpose of this study was to translate and cross‐culturally adapt the PROM section of the Standard Set in French for France to enable comprehensive evaluation of the patients' oral health quality of life in a French population.

Methods

The questionnaire was translated following the guidelines of the International Society for Pharmacoeconomics and Outcome Research (ISPOR). We included patients consulting in a dentistry clinic (n = 127) and seeking dental care. The PROM and CROM data were collected from all patients. Both reliability and the internal consistency were evaluated.

Results

The ICHOM AOHSS was successfully translated into French. We sampled and surveyed 126 patients in a dentistry clinic in France using the French translation of the ICHOM AOHSS. Cronbach's α was calculated to measure the internal consistency. The resulting Cronbach's α was 0.8, indicating acceptable homogeneity.

Conclusions

The French version of the ICHOM AOHSS shows acceptable psychometric properties in terms of reliability and internal consistency. This translation is suitable for its implementation in a French‐speaking patient population.
Novel Vanillin‐based hybrids inhibit quorum sensing and silences phenotypical expressions in Pseudomonas aeruginosa
Authors: Dua Tamanna , Mangal Surabhi , Akshita Goel , Harshdeep  , Atri Ankit K. , Sharma Purshotam , Harjai Kusum , Singh Vasundhara
Published: November 2022

In this study, we report the chemical synthesis, computational analysis, and anti‐virulent studies of five Vanillin‐based hybrids employing phytochemicals. Vanillin (V) is known to have substantial anti‐quorum sensing activity against the gram‐negative pathogen Pseudomonas aeruginosa. Therefore, with the aim to further enhance the potency of Vanillin, it was chemically conjugated via a triazole (T) linker with five phytochemicals‐ Zingerone (Z), Eugenol (E), Guaiacol (G), Cinnamaldehyde (C), and Ferulic acid (F) to form the hybrids named as VTZ (1), VTE (2), VTG (3), VTC (4), and VTF (5), respectively. Molecular docking studies revealed the strong binding affinity of the designed hybrids with quorum‐sensing receptors (LasR, Rh1R, and PqsR). The synthesized hybrids were also evaluated for anti‐quorum sensing activities to examine the efficacy against P. aeruginosa bacterial strains PAO1. The hybrids VTE (2), VTG (3), and VTC (4) displayed improved anti‐quorum activity relative to Vanillin. Furthermore, the attenuation of virulence factors of P. aeruginosa (Las‐A protease, Las‐B elastase, pyocyanin pigmentation, and motility) in the presence of VTE (2), VTG (3), and VTC (4) further authenticated the anti‐virulent activity of the hybrids. The new design strategy of the phytochemical–phytochemical scaffolds and their biological evaluation provides a proof of concept for the simultaneous perturbation of well‐established anti‐virulent targets. This appears to be highly promising and effective strategy to ameliorate the enigma of antimicrobial resistance.
1,8‐Diarylnaphthalenes: Synthesis, Properties, and Applications
Authors: Gulevskaya Anna V. , Ermolenko Eugeny A.
Published: November 2022

1,8‐Diarylnaphthalenes are a fascinating example of strained organic molecules that have found many practical applications due to unusual parallel face‐to‐face arrangement of two peri‐aryl rings in close proximity almost perpendicular to the central naphthalene backbone. 1,8‐Diarylnaphthalenes show notable potential as photoluminescent and chiral sensors, stereodynamic switches, nonlinear optic chromophores, blue‐transparent frequency doublers, materials for creating high‐performance blue and green OLEDs, chiral ligands and so on. Molecules of this type have also been used as convenient models for studying π‐π, dipole‐π and cation‐π interactions. 1,8‐Diarylnaphthalenes are also interesting as objects to study atropisomeric transformations: if the peri‐aryl rings have ortho‐ or meta‐substituents, then the anti‐conformer becomes C2‐symmetrical (hence chiral), and the syn‐isomer upon symmetrical substitution is achiral. In this review, data on synthetic methods, applications, atropisomerism and structural characteristics of 1,8‐diaryl‐ and 1,8‐dihetarylnaphthalenes are summarized.
Subcritical crack growth behavior of clay‐rich unconventional tight rocks under water‐saturated conditions
Authors: Yan Wei , Huang Xin , Muchiri Nguu Dickson , Cao Han
Published: November 2022

Hydraulic fracturing is the most widely used primary method for the stimulation of unconventional oil and gas resources. While knowledge of hydraulic fracture parameters is critical to reservoir productivity, predicting the fracture initiation is important for determining the complexity of the fracture network. Subcritical crack growth in reservoir rock plays an important role in forming fracture networks, but the understanding of the influence of fracturing conditions on subcritical crack growth is still lacking. In this paper, the subcritical crack growth behavior of sandstone and shale under ambient air, deionized (DI) water, and slick‐water conditions is studied. X‐ray diffraction analysis is done on the rock samples to determine their mineralogical composition, while tensile strength is measured by the Brazilian test. Then in Load Relaxation mode, a Double‐Torsion test (DT) is carried out under different conditions to study the subcritical crack growth of the samples. To further verify the influence of clay‐rich minerals, a similar analysis is performed on clay‐free granitic rock samples. The results of the tensile strength test and DT test demonstrate that the presence of clay minerals is the main reason for the difference in the subcritical crack growth behavior of shale and sandstone samples. DI water seems to better improve the subcritical crack growth compared with other test conditions. The value of the Subcritical Index (n) is smaller in a slick‐water environment than that in a DI water environment, revealing that slick water can better promote complex fracture propagation.
Discovery of Late Mississippian (late Serpukhovian)–Early Pennsylvanian (earliest Bashkirian?) foraminiferal assemblages from the Sanandaj–Sirjan Zone, Iran: Biostratigraphic and palaeoenvironmental implications
Authors: Fassihi Shirin , Kulagina Elena , Heinz Petra , Esfahani Fariba Shirezadeh
Published: November 2022

This study reports the new discovery of relatively abundant foraminiferal faunas from the upper Serpukhovian–lowermost Bashkirian? of the Ghaleh Formation in the Shahreza region of the Sanandaj–Sirjan Zone, Iran. Four successive assemblages spanning the upper Serpukhovian–lowermost Bashkirian? are proposed: (1) Assemblage with Biseriella minima and Eostaffellina paraprotvae; (2) Assemblage with Bradyina cribrostomata; (3) Assemblage with Parastaffella utkaensa and Plectostaffella spp., (4) Assemblage with Plectostaffella ex gr. varvariensis. The newly discovered foraminiferal assemblages of the Sanandaj–Sirjan Zone have some species in common with assemblages of the Russian Platform, Donets Basin, Urals, and Western Europe. Ikensieformis aff. mirifica, and Eostaffella igoi, and a new species Ikensieformis persiaensis sp. nov. are described. The microfacies analysis of the Ghaleh Formation limestones suggests a moderate to high‐energy shallow marine warm environment, more likely of the inner ramp.
Derivatives of 3′‐Azidothymidine with 6‐Cyanopyridone as Base or as Phosphoramidate Ester and their Antiretroviral Activity
Authors: Han Jianyang , Arnold Jakob , Pannecouque Christophe , Andrei Graciela , Snoeck Robert , Richert Clemens
Published: November 2022

Strongly pairing ethynylpyridone C‐nucleosides are attractive surrogates for thymidine in oligonucleotides. Exploratory work on the antiviral activity of 3′‐azidothymidine (AZT) derivatives with ethynylpyridone as base had identified strong lipophilicity as a limiting factor. Two strategies are being pursued to overcome this issue. In order to make the base more polar, the ethynyl group has been replaced with a cyano group, leading to a cyanopyridone C‐nucleoside, whose eleven‐step synthesis is reported here, together with the synthesis of a 3′‐azido‐2′,3′‐dideoxynucleoside derivative. The base pairing with adenine in a DNA duplex was studied by UV melting analysis of a self‐complementary hexamer containing the 6‐cyano‐2′‐deoxynucleoside instead of thymidine. A melting point increase of 2 °C compared to the unmodified control was found. The other strategy employs a phosphoramidate prodrug design with less lipophilic amino acid esters. Here, anti‐HIV test of the alaninyl and prolinyl methyl esters of AZT gave promising results in cell culture experiments, increasing the selectivity index up to 5.8‐fold for the IIIB strain and up to 5‐fold for the ROD strain of the virus, as compared to the parent nucleoside. These findings help to design the next generation of pyridone C‐nucleosides with potential applications as antivirals.
Piperazine derivatives with potent drug moiety as efficient acetylcholinesterase, butyrylcholinesterase, and glutathione S‐transferase inhibitors
Authors: Karaytuğ Mahmut Onur , Balcı Neslihan , Türkan Fikret , Gürbüz Mahmut , Demirkol Mehmet Emin , Namlı Zeynep , Tamam Lut , Gülçin İlhami
Published: November 2022

Cholinesterases catalyze the breakdown of the neurotransmitter acetylcholine (ACh), a naturally occurring neurotransmitter, into choline and acetic acid, allowing the nervous system to function properly. In the human body, cholinesterases come in two types, including acetylcholinesterase (AChE; E.C.3.1.1.7) and butyrylcholinesterase (BChE; E.C.3.1.1.8). Both cholinergic enzyme inhibitors are essential in the biochemical processes of the human body, notably in the brain. On the other hand, GSTs are found all across nature and are the principal Phase II detoxifying enzymes in eukaryotes and prokaryotes. Specific isozymes are identified as therapeutic targets because they are overexpressed in various malignancies and may have a role in the genesis of other diseases such as neurological disorders, multiple sclerosis, asthma, and especially cancer cell. Piperazine chemicals have a role in many biological processes and have fascinating pharmacological properties. As a result, therapeutically effective piperazine research is becoming more prominent. Half maximal inhibition concentrations (IC50) of piperazine derivatives were found in ranging of 4.59–6.48 µM for AChE, 4.85–8.35 µM for BChE, and 3.94‐8.66 µM for GST. Also, piperazine derivatives exhibited Ki values of 8.04 ± 5.73–61.94 ± 54.56, 0.24 ± 0.03–32.14 ± 16.20, and 7.73 ± 1.13–22.97 ± 9.10 µM toward AChE, BChE, and GST, respectively. Consequently, the inhibitory properties of the AChE/BChE and GST enzymes have been compared to Tacrine (for AChE and BChE) and Etacrynic acid (for GST).
Common bile duct stone‐related parameters and their potential prognostic values for stone extraction requiring endoscopic papillary large balloon dilation
Authors: Wongkanong Chote , Patumanond Jayanton , Ratanachu‐ek Thawee , Junrungsee Sunhawit , Tantraworasin Apichat
Published: November 2022

Background and Aim

For difficult common bile duct (CBD) stones, endoscopic sphincterotomy accompanied by endoscopic papillary large balloon dilatation (EPLBD) may be the preferred initial procedure according to the selection criteria. The purpose of this study was to determine the association between CBD stone‐related parameters and their potential prognostic values for technically difficult CBD stone extraction requiring EPLBD.

Methods

We retrospectively analyzed the data of 80 patients who underwent endoscopic retrograde cholangiopancreatography (ERCP), endoscopic biliary sphincterotomy, or the aforementioned procedures combined with EPLBD, resulting in successful CBD stone extraction in the first session from January 2018 and December 2021. The association between CBD stone‐related parameters and stone extraction requiring EPLBD was analyzed by multivariable risk regression analysis.

Results

In multivariable analysis, the independent predictors of CBD stone extraction that required EPLBD were CBD stones larger than distal CBD diameter by >2 mm (risk ratio [RR] 2.34, 95% CI 1.30–4.19) and the presence of shaped stones (round shape RR 1.69 [95% CI 1.05–2.73]; square shape RR 2.34 [95% CI 1.24, 4.44] vs oval shape).

Conclusion

Endoscopic CBD stone removal is technically difficult in patients with stones larger than 2 mm in diameter in comparison to the distal CBD diameter or round or square‐shaped stones.
Application of nested multiplex polymerase chain reaction respiratory and pneumonia panels in children with severe community‐acquired pneumonia
Authors: Yen Ting‐Yu , Chen Jian‐Fu , Lu Chun‐Yi , Wu En‐Ting , Wang Ching‐Chia , Lu Frank Leigh , Huang Li‐Min , Chang Luan‐Yin
Published: November 2022

Community‐acquired pneumonia (CAP) is a serious clinical concern. A lack of accurate diagnosis could hinder pathogen‐directed therapeutic strategies. To solve this problem, we evaluated clinical application of nested multiplex polymerase chain reaction (PCR) in children with severe CAP. We prospectively enrolled 60 children with severe CAP requiring intensive care between December 2019 and November 2021 at a tertiary medical center. Nested multiplex PCR respiratory panel (RP) and pneumonia panel (PP) were performed on upper and lower respiratory tract specimens. We integrated standard‐of‐care tests and quantitative PCR for validation. The combination of RP, PP, and standard‐of‐care tests could detect at least one pathogen in 98% of cases and the mixed viral‐bacterial detection rate was 65%. The positive percent agreement (PPA), and negative percent agreement (NPA) for RP were 94% and 99%; the PPA and NPA for PP were 89% and 98%. The distribution of pathogens was similar in the upper and lower respiratory tracts, and the DNA or RNA copies of pathogens in the lower respiratory tract were equal to or higher than those in the upper respiratory tract. PP detected bacterial pathogens in 40 (67%) cases, and clinicians tended to increase bacterial diagnosis and escalate antimicrobial therapy for them. RP and PP had satisfactory performance to help pediatricians make pathogenic diagnoses and establish therapy earlier. The pathogens in the upper respiratory tract had predictive diagnostic values for lower respiratory tract infections in children with severe CAP.
Combining Cryogel Architecture and Macromolecular Crowding‐Enhanced Extracellular Matrix Cues to Mimic the Bone Marrow Niche
Authors: Martínez‐Vidal Laura , Magno Valentina , Welzel Petra B. , Friedrichs Jens , Bornhäuser Martin , Werner Carsten
Published: November 2022

Transplantation of hematopoietic stem cells (HSCs)—rare cells that can self‐renew and differentiate into cells of all hematopoietic lineages—is an important treatment option for patients with hematologic diseases. Key to the regenerative potential of HSCs is their natural in vivo microenvironment—the bone marrow niche—but in vitro engineering approaches to recapitulate the biochemical and biophysical properties of the bone marrow niche are still insufficiently explored. Herein, modular macroporous cryogels, mimicking the natural 3D architecture of trabecular bone, are seeded with human bone marrow‐derived mesenchymal stromal cells and decellularized to generate tissue‐specific extracellular matrix (ECM)‐decorated scaffolds. To recapitulate the physiological concentration of biomolecules in bone marrow, the cell culture medium is supplemented with macromolecular crowders that modulate the composition, ultrastructure, and mechanical properties of the cell‐deposited ECM. The ECM‐coated cryogel scaffolds generated under crowding conditions exhibit physicochemical properties similar to those of the endosteal niche of the bone marrow. The ECM‐functionalized cryogels presented could be used in the future for the ex vivo expansion of HSCs for transplantation and may also aid in the development of more realistic hematological disease models.
Electric vehicle charge station layout planning: A case study in Istanbul Technical University campus
Authors: Muyesseroglu Arzu , Argun Irem Duzdar , Kayakutlu Gulgun
Published: November 2022

While the popularity of electric vehicles is rising, several studies have been conducted on the challenges surrounding charging stations. The choice of charging station layout planning is evaluated in this study, which is based on available parking capacity and potential vehicle users on campus. Its goal is to figure out how various data and different coverage methods affect optimal selection. These models aim to serve the regions within a specified distance with the least possible number of stations. The data are collected with geographic information system, and the Voronoi diagram is used to solve the models. The findings of the models have been compared, and station sites that were deemed suitable for the campus have been determined. Evaluation of three models allows the most appropriate solution for the campus to set up five stations and use a 700‐m service distance. In this study, an opportunity was created to observe how the added parameters affect the optimization model and the results.
New insight into the application of fluorescence platforms in tumor diagnosis: From chemical basis to clinical application
Authors: Li Yanchen , Chen Qinhua , Pan Xiaoyan , Lu Wen , Zhang Jie
Published: November 2022

Early and rapid diagnosis of tumors is essential for clinical treatment or management. In contrast to conventional means, bioimaging has the potential to accurately locate and diagnose tumors at an early stage. Fluorescent probe has been developed as an ideal tool to visualize tumor sites and to detect biological molecules which provides a requirement for noninvasive, real‐time, precise, and specific visualization of structures and complex biochemical processes in vivo. Rencently, the development of synthetic organic chemistry and new materials have facilitated the development of near‐infrared small molecular sensing platforms and nanoimaging platforms. This provides a competitive tool for various fields of bioimaging such as biological structure and function imaging, disease diagnosis, in situ at the in vivo level, and real‐time dynamic imaging. This review systematically focused on the recent progress of small molecular near‐infrared fluorescent probes and nano‐fluorescent probes as new biomedical imaging tools in the past 3–5 years, and it covers the application of tumor biomarker sensing, tumor microenvironment imaging, and tumor vascular imaging, intraoperative guidance and as an integrated platform for diagnosis, aiming to provide guidance for researchers to design and develop future biomedical diagnostic tools.
A novel dual‐band miniaturized frequency selective surface with high selectivity
Authors: Zhang Yan , Guo Xiue , Xu Juan
Published: November 2022

In this paper, a novel dual‐band multilayer frequency selective surface (FSS) with high selectivity and miniaturization characteristics is proposed. The FSS consists of a top and bottom resonant layer and an intermediate coupling layer. The top and bottom resonant layers provide dual‐band passbands, and the cross‐coupling between the three layers makes the structure produce four transmission zeros (TZs) distributed two‐by‐two on both sides of the passband to improve the sharp roll‐off characteristics of the structure. Use bent structures in the top and bottom layers of the cell design to achieve miniaturization of the elements. FSS provides stable performance in incident angles from 0° to 45° with different polarizations of incident waves (TE and TM wave). The lower band of FSS works at 9.1 GHz and the higher band works at 10.26 GHz, the cell size of FSS is , FSS samples were made and tested, and the test results fit well with the simulation results.
Two‐phase model for the excavation analysis in partially saturated soft soils using the particle finite element method
Authors: Leon Bal Abdiel Ramon , Meschke Günther
Published: November 2022

A two‐phase velocity‐pressure stabilized formulation is proposed for the numerical analysis of mechanized excavations in partially saturated soft soils using the Particle Finite Element Method (PFEM). The fully coupled formulation is based on the theory of porous media in association with the Soil Water Characteristic Curve and the porosity‐dependent Kozeni‐Carman model for the realistic estimation of the soil permeability. The combination of the PFEM methodology, characterized by a global re‐meshing strategy equipped with a new adaptive mesh refinement scheme for the resolution of strain localization zones in the ground, with a hypoplastic constitutive model for the description of the non‐linear behavior of the deformable soil skeleton, allows for the modeling of very large deformations, as required for excavation simulations. The PFEM model is validated based on selected geotechnical benchmark problems concerned with fully and partially saturated soil specimens. The model is further applied to computational re‐analyses of excavation tests involving a single cutting tool moving in a sandbox. The reaction force‐tool displacement curve for the excavation tool as well as the evolution of the deformed topology of the sand including the formation of shear zones obtained from the computational model are compared with respective experimental observations. Parametric investigations aimed at elucidating the influence of selected geotechnical parameters on the excavation process are also carried out. Finally, the suitability of the proposed PFEM‐based numerical strategy for the modeling of 3D excavation problems is demonstrated by means of 3D PFEM simulations in fully saturated sand.
Linearized compact difference methods for solving nonlinear Sobolev equations with distributed delay
Authors: Tan Zengqiang , Ran Maohua
Published: November 2022

This paper deals with the numerical computation and analysis for nonlinear Sobolev equations with distributed delay. We present linearized compact difference methods for solving one‐ and two‐dimensional cases, respectively. The solvability, convergence and stability of the methods are derived and it is shown under some suitable conditions that the methods have second‐order accuracy in time and fourth‐order accuracy in space. Moreover, with several numerical examples, the theoretical accuracy and computational effectiveness of the proposed methods are confirmed.