bluuebunny/crossref_metadata_2025_split huggingface dataset:
Antimicrobial activities of two 1‐D, 2‐D, and 3‐D mononuclear Mn (II) and dinuclear Bi (III) complexes: X‐ray structures, spectroscopic, electrostatic potential, Hirshfeld surface analysis, and time‐dependent/density functional theory studies
Authors: Chai Yong‐Mei , Li Cheng‐Guo , Zhang Xiao‐Fang , Chai Lan‐Qin 
Published: March 2022

AbstractTwo mononuclear and dinuclear octahedral complexes, [Mn(L1)2Cl2] (1) and [Bi2(L2)2Cl8] (2) (L1 = 2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide, L2 = 2‐(3‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide) were prepared by natural volatilization method. The ligands and both complexes were compared with spectroscopic methods, as well as characterized by elemental analysis. The photoluminescence behaviors of both complexes in different solvents were also investigated. The coordination possibility of ligands toward Mn (II)/Bi (III) was verified using X‐ray crystallography, and it revealed that the ratio of ligand to metal was 2:1 in 1, whereas 1:1 in 2. The adjacent molecules of six‐coordinated complex 1 constituted an infinite 1‐D chain, 2‐D network, and ladder‐like 3‐D supramolecular frameworks. Most strikingly, hexa‐coordinated complex 2 with dinuclear structure formed an infinite 1‐D chain, 2‐D layered and meter‐shaped 3‐D supramolecular skeleton. Density functional theory (DFT) calculation was used to optimize the geometry of complexes, compute the electrostatic potential diagrams, and evaluate the HOMO‐LUMO energy gap. The electronic transition simulated through time‐dependent (TD)‐DFT level of calculation rationalized the experimental data. The antibacterial properties of all compounds were evaluated against Gram‐positive and Gram‐negative bacterial strains. In addition, the Hirshfeld surface was utilized to quantify some hydrogen bonding interactions and their contributions.
Synthesis of the ionic liquid 1,2‐dimethyl‐3‐butylimidazole bromide salt and its application in phenolic‐formaldehyde‐resin‐based conductive materials
Authors: Yao Shan‐Shan , Wang Hong , Jin Fan‐Long , Park Soo‐Jin 
Published: March 2022

AbstractHerein, the ionic liquid 1,2‐dimethyl‐3‐butylimidazole bromide salt ([DMBIm]Br) was synthesized and its chemical structure was characterized via Fourier transform infrared and 1H nuclear magnetic resonance spectroscopies. Moreover, to improve the electrical property of the phenolic formaldehyde (PF) resin, PF/[DMBIm]Br systems were prepared via a melt blending and compression–curing process. Furthermore, the effect of [DMBIm]Br content on the thermal stabilities, mechanical properties, electrical properties, and morphologies of the systems was investigated. The thermal stability of the systems increased with [DMBIm]Br addition. The impact strength of the systems improved with increasing [DMBIm]Br content. Additionally, the volume resistance of the systems significantly decreased from 1.02 × 109 to 1.64 × 107 Ω with increasing [DMBIm]Br content from 0 to 1 wt%.
Effective adsorption of cationic methylene blue dye on cellulose nanofiber/graphene oxide/silica nanocomposite: Kinetics and equilibrium
Authors: Abouzeid Ragab E. , Owda Medhat E. , Dacrory Sawsan 
Published: March 2022

AbstractDevelopment of new adsorbent based on anionic silica precursor, cellulose nanofiber (CNF), and graphene oxide (GO) has prepared via ionic reaction followed by a sol–gel process. Different instruments were used for the characterization of the nanocomposite: Fourier transform infrared spectrometer (FTIR), X‐ray diffraction (XRD), scanning electronic microscope (SEM), Thermal gravimetric analysis (TGA), and transmission electron microscope (TEM). Methylene blue (MB) adsorption on CNF/GO and CNF/GO/silica nanocomposites achieved during 60 min. A pseudo‐second‐order kinetic model was fitted to the adsorption process, with a maximum adsorption capacity of 588.23 and 625 mg/g in a slightly alkaline solution, respectively. It was found that the adsorption capacity of CNF/GO and CNF/GO/silica could regenerate the MB up to four cycles with slight decrease from 98 to 93%. This study showed that CNF/GO and CNF/GO/silica nanocomposites are effective adsorbents for organic pollutants in wastewater.
Gadolinium(III) Porphyrinoid Phototheranostics
Authors: Jin Guo‐Qing , Lai Haoqiang , Yang Zi‐Shu , Ning Yingying , Duan Linqi , Zhang Jing , Chen Tianfeng , Gao Song , Zhang Jun‐Long 
Published: March 2022

AbstractMolecular phototheranostics as an emerging field of modern precision medicine has recently attracted increasing research attention owing to non‐invasiveness, high precision, and controllable nature of light. In this work, we reported promising gadolinium (Gd3+) porphyrinoids as phototheranostic agents for magnetic resonance imaging (MRI) and photodynamic therapy (PDT). The synthesized Gd‐1‐4‐Glu featured with meso‐glycosylation and β‐lactonization to endow good biocompatibility and improved photophysical properties. In particular, β‐lactonization of glycosylated Gd3+ porphyrinoids substantially red‐shifted Q band absorption to near‐infrared (NIR) region and boosted generation of reactive oxygen species including 1O2, and some radical species that engaged in both type II and type I PDT pathways. In addition, the number and regioisomerism of β‐oxazolone moieties was observed to play an essential role in improving longitude relaxivity (r1) of Gd‐1‐4‐Glu of up to 4.3±0.2 mM−1s−1 by affecting environmental water exchange. Taking Gd‐4‐Glu as a promising complex, we further achieved real‐time T1‐weighted MRI and PDT on HeLa tumour mice in vivo, revealing the appealing potential of Gd3+ porphyrinoids in phototheranostics.
Formation control for unmanned surface vessels: A game‐theoretic approach
Authors: Fang Xiao , Wen Guanghui , Yu Xinghuo , Chen Guanrong 
Published: March 2022

AbstractTwo types of formation control problems for a group of unmanned surface vessels (USVs) are investigated by using a game‐theoretic approach. In the two formation frameworks, the USVs have the group formation objective of minimizing the formation errors with their local neighbors. Different from the existing formation control schemes for USVs with only the group objective, the formation control framework in this paper takes into account the individual objectives of the USVs in addition to the collaborative formation requirement for the USVs. Specifically, each USV in the first formation framework has the individual objective of aiming to be located at a given static reference target according to its own interests. And the USVs in the second formation framework have the individual objectives of following a given time‐varying reference target. Considering that the individual objectives of the USVs may conflict with the group formation objective, the formation problem of USVs is transformed to a noncooperative game among multiple USVs. Two controllers based on the Nash equilibrium seeking strategy are designed to solve the formation problem of USVs with conflicting objectives. It is proved that the USVs' states form an equilibrium formation pattern driven by the designed controllers. Simulations are performed to verify the theoretical results.
The role of microvesicles as biomarkers in the screening of colorectal neoplasm
Authors: Eddama Mohammad M. R. , Gurung Rijan , Fragkos Konstantinos , Lorgelly Paula , Cohen Richard , Loizidou Marilena , Clapp Lucie 
Published: March 2022

AbstractBackgroundColorectal cancer (CRC) is the second cause of cancer death worldwide. The role of circulating microvesicles as a screening tool is a novel, yet effective approach that warrants prioritised research.MethodsIn a two‐gate diagnostic accuracy study, 35 patients with benign colorectal polyps (BCRP) (n = 16) and colorectal cancer (CRC) (n = 19) were compared to 17 age‐matched healthy controls. Total annexin‐V positive microvesicles and sub‐populations positive for selected biomarkers relevant to bowel neoplasm were evaluated in patients' plasma using flow cytometry. Statistical methods including factor analysis utilising two component factors were performed to obtain optimal diagnostic accuracy of microvesicles in identifying patients with colorectal neoplasms.ResultsTotal plasma microvesicles, and sub‐populations positive for CD31, CD42a, CD31+/CD42a‐, EPHB2, ICAM and LGR5 (component factor‐1) were able to identify patients with BCRP and CRC with a receiver operator curve (AUC) accuracy of a 100% (95% CI: 100%–100%) and 95% (95% CI: 88%–100%), respectively. To identify patients with BCRP, a cut‐off point value of component factor‐1761 microvesicles/μl demonstrated a 100% sensitivity, specificity and negative predictive value (NPV) and a 93% positive predictive value (PPV). To identify patients with CRC, a cut‐off value of component factor‐13439 microvesicles/μl demonstrated a 100% sensitivity, specificity and NPV and a 65% PPV. CEA+ microvesicles sub‐population were significantly (p < 0.02) higher in CRC in comparison to BCRP.ConclusionsMicrovesicles as biomarkers for the early and accurate detection of CRC is a simple and effective tool that yields a potential breakthrough in clinical management.
Searching for a cure on Facebook: Patterns of social media use amongst caregivers of children with brain tumors
Authors: Miller Tyler T. , Maurer Scott H. , Felker James T. 
Published: March 2022

AbstractObjectiveSocial media (SM) is ubiquitous in modern society. How SM provides information, advice, and community to families coping with childhood brain tumors is poorly understood. We sought to understand how caregivers of children with brain tumors use and are affected by SM.MethodsA survey was administered to caregivers of children who were receiving or within the last 5 years received chemotherapy for pediatric brain tumors. Differences in variables across groups were evaluated using nonparametric tests and chi‐square tests.ResultsThirty‐five of 36 caregivers acknowledged use of SM. Facebook was the most used platform (86%). Fifty‐eight percent and 47% used SM to read and share information about their child's cancer, respectively. Thirty‐four percent were comforted while 40% were bothered by cancer‐related information on SM. Eleven participants (31%) sought a second opinion based on information from SM. Caregivers of children with a poor prognosis were more likely to use a treatment from SM that was not initially recommended by their oncologist (p = 0.043).ConclusionSM is commonly used by caregivers to obtain and share care‐related information. Many noted positive and negative effects of SM on emotional wellness. SM influenced treatment decisions, and this effect was stronger with poorer prognosis. Our results demonstrate the dichotomous impact of SM in medicine—it is a source of both solace and anxiety, a place to confirm treatment decisions and to create doubt in the treatment decisions of the oncologist. This illustrates the importance of discussing SM with caregivers of children with brain tumors.
Quality of life in patients with locally advanced head and neck squamous cell carcinoma undergoing concurrent chemoradiation withonce‐a‐weekversusonce‐every‐3‐weekscisplatin
Authors: Menon Nandini S. , Noronha Vanita , Patil Vijay Maruti , Joshi Amit , Bhattacharjee Atanu , Kalra Devanshi , Laskar Sarbani Ghosh , Mathrudev Vijayalakshmi , Nawale Kavita , Bhelekar Arati S. , Prabhash Kumar 
Published: March 2022

AbstractIntroductionThis trial was conducted to compare the efficacy of low dose once‐a‐week cisplatin and once‐every‐3‐weeks cisplatin with radiation in locally advanced head and neck squamous cell carcinoma (LAHNSCC). The current analysis focuses on the quality of life (QoL) of patients in this trial.MethodsIn this phase III randomized trial, patients with nonmetastatic LAHNSCC were randomized to receive cisplatin 30 mg/m2once‐a‐week or 100 mg/m2once every‐ 3‐weeks concurrently with radiotherapy. The primary endpoint was locoregional control. QoL was a key secondary endpoint. QoL was assessed using EORTC QLQ‐C30 and QLQ‐H&N35. QoL data were assessed at baseline, days 22 and 43 during treatment; and at 6, 12, 24 months. The linear mixed‐effects model was used for longitudinal analysis of QoL to determine the impact of treatment (arm) and time on QoL.ResultsThree hundred patients were enrolled, data of 150 patients with available baseline QoL were analyzed. There was no significant difference in the global health status/QoL of the two treatment arms (p = 0.8664). There was no significant difference in the longitudinal QoL scores between the two treatment arms in all scales except constipation (p = 0.0096), less sexuality (p = 0.0002,), and financial difficulty (p = 0.0219). There was a worsening of the QoL scores in all scales in both arms during treatment, which improved after treatment completion in most scales.ConclusionThe use of once‐every‐3‐weeks cisplatin did not adversely impact QoL as compared to once‐a‐week cisplatin in combination with radiotherapy in LAHNSCC.
Chemical Composition, Antibacterial, Antioxidant and Enzyme Inhibitory Activities of the Essential Oil from Leaves of Psidium guajava L.
Authors: Zhang Xiaonan , Wang Jiali , Zhu Hongwei , Wang Jianhao , Zhang Huajiang 
Published: March 2022

AbstractGuava (Psidium guajava L.) leaf essential oil (GLEO) was extracted by water distillation, and its in vitro antioxidant, antidiabetic, and antibacterial properties were evaluated. Using GC/MS to determine the chemical components of GLEO, 27 constituents were identified, accounting for 74.90 % of the total oil content, among which L‐caryophyllene (24.46 %), L‐calamenene (10.82 %), (−)‐globulol (10.69 %), and α‐copaene (8.71 %) were the main components. Subsequently, the antioxidant activity of GLEO was determined by DPPH, ABTS, and β‐carotene bleaching tests. The half maximal inhibitory concentration of GLEO for three free radicals were IC50=17.66±0.07 μg/mL, IC50=19.28±0.03 μg/mL, and IC50=3.17±0.01 μg/mL, respectively. Moreover, GLEO exhibited remarkable α‐amylase (IC50=13.99±0.34 μg/mL) and α‐glucosidase (IC50=5.50±1.02 μg/mL) inhibitory activities. It was effective against Streptomyces acidiscabies (MIC=1.25 μg/mL), Ralstonia solanacearum (MIC=5 μg/mL), and Erwinia carotovora subsp carotovora borgey (MIC=2.5 μg/mL), showing significant antibacterial properties. Based on the findings, given the high biological activity of GLEO, it is a biological preservative for food, medicine, and cosmetics and is valuable in natural therapy and crop disease management.
Ainslides A−F, Six Sesquiterpenoids Isolated from Ainsliaea pertyoides and Their NLRP3‐Inflammasome Inhibitory Activity
Authors: Zhang Jing‐Jing , Xu Yao‐Jun , Li Rui , Zhang Yu , Yue Chen‐Fang , Bi De‐Wen , Cheng Bin , Wu Xue‐Wen , Zhang Rui‐Han , Zhang Xing‐Jie , Li Xiao‐Li , Xiao Wei‐Lie 
Published: March 2022

AbstractSix new sesquiterpenoids, named as ainslides A−F (1–6), including one carotene‐type sesquiterpene (1), one eudesmane (2), four guaianolides (3–6), together with eight known sesquiterpenoids (7–14), were purified from the whole plants of Ainsliaea pertyoides. The structures of these sesquiterpenoids were characterized based on spectroscopic methods including 1D and 2D NMR, HR‐ESI‐MS, UV, and IR spectra, together with ECD calculations and X‐ray diffraction experiments. The anti‐inflammatory activity of all the isolated compounds was screened and compounds 3 and 7–13 exhibited NLRP3‐inflammasome inhibitory activity with IC50 values of 1.80–4.33 μM.
Using Anion‐Exchange to Induce the Formation of Edge Defects in CoNx to Enhance ORR Activity
Authors: Wang Kun , Chai Hui , Cao Yali 
Published: March 2022

AbstractDeveloping high‐efficiency non‐noble metal based electrocatalysts to promote oxygen reduction reaction (ORR) is critical for the popularization of energy conversion devices. Herein, a facile anion exchange‐pyrolysis two‐step strategy is reported to synthesize hierarchical CoNx/Co@NC electrocatalyst with abundant edge defects. The introduction of edge defects not only alter the configuration of N species in carbon skeleton, but also can effectively trap metal Co atoms to form CoNx sites that can afford more adsorption sites for oxygen molecules. Furthermore, the incorporation of edge defects can trigger the change of electronic structure CoNx/Co@NC, which optimize the binding energy between oxygen intermediates and catalysts. Benefit from the increased active sites and the optimized electronic structure, the obtained edge defects‐rich CoNx/Co@NC demonstrates superior electrocatalytic activity, high durability and methanol tolerance with negligible decay after 40000 s, superior to Co@NC and commercial Pt/C. This job offers a valid anion exchange strategy for designing highly active non‐noble metal electrocatalysts for ORR.
Augmented Reality in inclusive chemistry education
Authors: Kempke Tom , Zeidler Juliana 
Published: March 2022

AbstractDas Verständnis der submikroskopischen Ebene und der damit verbundenen Tatsache, dass alle Stoffe aus kleinsten Teilchen aufgebaut sind, stellt Schüler:innen im Chemieanfangsunterricht vor eine kognitive Herausforderung. Um diese Ebene verständlicher zu gestalten sind Augmented Reality (engl. erweiterte Realität, abgekürzt AR) ‐Anwendungen ein unterstützendes Medium und werden zunehmend in den Unterricht eingebaut. In dem folgenden Beitrag werden die Aggregatzustandsänderungen auf Teilchenebene in einer AR‐Anwendung vorgestellt.
Immunoregulatory effects of Lactococcus lactis‐derived extracellular vesicles in allergic asthma
Authors: Lee Dong‐Hyun , Park Han‐Ki , Lee Hee‐Ra , Sohn Hyeukjun , Sim Soyoon , Park Hyeon Ju , Shin Yoo Seob , Kim Yoon‐Keun , Choi Youngwoo , Park Hae‐Sim 
Published: March 2022

AbstractBackgroundProbiotics have been shown to prevent various allergic diseases by producing extracellular vesicles (EVs). However, the role of EVs in allergic asthma has not yet been completely determined.MethodsGut microbial composition, mainly genera related to probiotics, was investigated in allergic asthmatic mice. Moreover, EVs were isolated from Lactococcus lactis (L. lactis, a selected bacterium) and EV proteins were identified by peptide mass fingerprinting. EV functions in immune responses were evaluated in vivo or ex vivo. Furthermore, the levels of specific IgG antibodies (an alternative marker for EV quantification) to L. lactis‐EVs were measured by ELISA in the sera of 27 asthmatic patients and 26 healthy controls.ResultsAllergic asthmatic mice showed a lower proportion of Lactococcus compared to healthy mice. L. lactis was cultured and its EVs abundantly contained pyruvate kinase. When allergic asthmatic mice were intranasally treated with EVs, airway hyperresponsiveness, eosinophil number, cytokine secretion, and mucus production were significantly decreased. Moreover, L. lactis‐EV treatment shifted immune responses from Th2 to Th1 by stimulating dendritic cells to produce IL‐12. In addition, significantly lower levels of serum specific IgG4 (but not IgG1) to L. lactis‐EVs were noted in asthmatic patients than in healthy controls. A positive correlation between the levels of EV‐specific IgG4 and FEV1 (%), but a negative correlation between the levels of EV‐specific IgG4 and IL‐13 were observed.ConclusionThese findings suggest that L. lactis‐EVs may have immune‐regulating effects on airway inflammation mediated by dendritic cell activation, providing a potential benefit for allergic asthma.
Combination of micro–macro and spatially hybrid fluid‐kinetic approach for hydrogenic plasma edge neutrals
Authors: Horsten Niels , Groth Mathias , Dekeyser Wouter , Van Uytven Wim , Carli Stefano ,   JET Contributors
Published: March 2022

AbstractA new hybrid fluid‐kinetic approach for the hydrogenic neutrals (atoms and molecules) in the plasma edge is presented. The hybrid approach combines a fully kinetic model for the atoms in the low‐collisional regions near the vessel wall, and for the molecules in the whole plasma edge domain, with a micro–macro approach for atoms originating from recycling at the divertor targets, volumetric recombination, and dissociation of molecules. With the micro–macro approach, the originally scattering‐dominated collision term due to charge‐exchange collisions in the kinetic equation is transformed to an absorption‐dominated term, while a large part of the neutral population is treated through a fluid approach. For JET L‐mode plasmas, the premature termination of Monte Carlo particle trajectories in the hybrid approach leads to a reduction of the CPU time by approximately a factor 3 for a high‐recycling case and by approximately a factor 11 for a partially detached case compared with a simulation with fully kinetic neutrals and the same amount of particles. For coupled fluid plasma – hybrid neutral simulations – the hybrid approach predicts the plasma divertor target profiles with a maximum hybrid‐kinetic discrepancy of approximately 30%.
Under my skin: Parenting behavior and children's cortisol in the Los Angeles family and neighborhood survey
Authors: Tighe Lauren A. , Birditt Kira S. , Turkelson Angela E. , Sastry Narayan 
Published: March 2022

AbstractThis study examined links between aspects of parenting behavior and children's cortisol and whether those links varied by child behavioral problems and ethnicity. Participants included children ages 9–15 (N = 159, 75% Latinx) and their primary caregivers from the Los Angeles Family and Neighborhood Survey (L.A.FANS; Wave 2). Children provided saliva upon waking, 30 min after waking, and at bedtime which was analyzed for cortisol. Analyses revealed associations between parenting behavior and cortisol were greater among children who had behavioral problems and these associations were stronger among non‐Latinx White children compared to Latinx children. This study moves beyond the current literature by investigating these important associations in a predominately Latinx urban sample of children.