bluuebunny/crossref_metadata_2025 huggingface dataset:
Coordinated anatomical and functional variability in the human brain during adolescence
Authors: Bero John , Li Yang , Kumar Aviral , Humphries Colin , Nag Snehesh , Lee Heungyeol , Ahn Woo Young , Hahn Sowon , Constable Robert Todd , Kim Hackjin , Lee Daeyeol
Published: December 2022

Adolescence represents a time of unparalleled brain development. In particular, developmental changes in morphometric and cytoarchitectural features are accompanied by maturation in the functional connectivity (FC). Here, we examined how three facets of the brain, including myelination, cortical thickness (CT), and resting‐state FC, interact in children between the ages of 10 and 15. We investigated the pattern of coordination in these measures by computing correlation matrices for each measure as well as meta‐correlations among them both at the regional and network levels. The results revealed consistently higher meta‐correlations among myelin, CT, and FC in the sensory‐motor cortical areas than in the association cortical areas. We also found that these meta‐correlations were stable and little affected by age‐related changes in each measure. In addition, regional variations in the meta‐correlations were consistent with the previously identified gradient in the FC and therefore reflected the hierarchy of cortical information processing, and this relationship persists in the adult brain. These results demonstrate that heterogeneity in FC among multiple cortical areas are closely coordinated with the development of cortical myelination and thickness during adolescence.
Validity and reliability of short‐term heart‐rate variability from disposable electrocardiography leads
Authors: Okwose Nduka C. , Russell Sophie L. , Rahman Mushidur , Steward Charles J. , Harwood Amy E. , McGregor Gordon , Ninkovic Srdjan , Maddock Helen , Banerjee Prithwish , Jakovljevic Djordje G.
Published: December 2022

Background and Aims

Single‐use electrocardiography (ECG) leads have been developed to reduce healthcare‐associated infection. This study compared the validity and reliability of short‐term heart rate variability (HRV) obtained from single‐use disposable ECG leads.

Methods

Thirty healthy subjects (33 ± 10 years; 9 females) underwent 5‐min resting HRV assessments using disposable (single use) ECG cable and wire system (Kendall DL™ Cardinal Health) and a standard, reusable ECG leads (CardioExpress, Spacelabs Healthcare).

Results

Intraclass correlation coefficient (ICC) with 95% confidence interval (CI) between disposable and reusable ECG leads was for the time domain [R‐R interval (ms); 0.99 (0.91, 1.00)], the root mean square of successive normal R‐R interval differences (RMSSD) (ms); 0.91 (0.76, 0.96), the SD of normal‐to‐normal R‐R intervals (SDNN) (ms); 0.91 (0.68, 0.97) and frequency domain [low‐frequency (LF) normalized units (nu); 0.90 (0.79, 0.95), high frequency (HF) nu; 0.91 (0.80, 0.96), LF power (ms2); 0.89 (0.62, 0.96), HF power (ms2); 0.90 (0.72, 0.96)] variables. The mean difference and upper and lower limits of agreement between disposable and reusable leads for time‐ and frequency‐domain variables were acceptable. Analysis of repeated measures using disposable leads demonstrated excellent reproducibility (ICC 95% CI) for R‐R interval (ms); 0.93 (0.85, 0.97), RMSSD (ms); 0.93 (0.85, 0.97), SDNN (ms); 0.88 (0.75, 0.95), LF power (ms2); 0.87 (0.72, 0.94), and HF power (ms2); 0.88 (0.73, 0.94) with coefficient of variation ranging from 2.2% to 5% (p > 0.37 for all variables).

Conclusion

Single‐use Kendall DL™ ECG leads demonstrate a valid and reproducible tool for the assessment of HRV.
Sterilization effects on poly(glycerol dodecanedioate): A biodegradable shape memory elastomer for biomedical applications
Authors: Ramaraju Harsha , McAtee Annabel M. , Akman Ryan E. , Verga Adam S. , Bocks Martin L. , Hollister Scott J.
Published: December 2022

Biodegradable shape memory polymers provide unique regenerative medicine approaches in minimally invasive surgeries. Once heated, thermally responsive shape memory polymer devices can be compressed, programmed to fit within a small profile, delivered in the cold programmed state, and expanded when heated to body temperature. We have previously developed a biodegradable shape memory elastomer (SME), poly(glycerol dodecanedioate) (PGD), with transition temperatures near 37°C exhibiting nonlinear elastic properties like numerous soft tissues. Using SMEs in the clinic requires disinfection and sterilization methods that conserve physiochemical, thermomechanical, and shape recovery properties. We evaluated disinfection protocols using 70% ethanol and UV254 nm for research applications and ethylene oxide (EtO) gas sterilization for clinical applications. Samples disinfected with ethanol for 0.5 and 1 min showed no changes in physiochemical material properties, but after 15 min showed slower recovery rates than controls (p < .05). EtO sterilization at 54.4°C decreased transition temperatures and shape recovery rate compared to EtO sterilization at 37.8°C (p < .01) and controls (p < .05). Aging samples for 9 months in a vacuum desiccator significantly reduced shape recovery, and the recovery rate in EtO sterilized samples compared to controls (p < .001). Cytotoxicity testing (ISO‐10993.5C:2012) revealed media extractions from EtO sterilized samples, sterilized at 37.8°C, and high‐density polyethylene negative control samples exhibit lower cytotoxicity (IC50) than Ethanol 1 min, UV 2 h, and EtO 54.4°C. Cell viability of NIH3T3 fibroblasts on sterilized surfaces was equivalent on EtO 37.7°C, EtO 54.4°C and Ethanol sterilized substrates. Finally, chromogenic bacterial endotoxin testing showed endotoxin levels were below the FDA prescribed levels for devices contacting blood and lymphatic tissues for ethanol 1 min, UV 120 min, EtO 37.7°C, EtO 54.4°C. These findings outline various disinfection and sterilization processes for research and pre‐clinical application and provide a pathway for developing custom sterilization cycles for the translation of biomedical devices utilizing PGD shape memory polymers.
Structure and stability of polydiacetylene membrane systems: Molecular dynamics simulation studies
Authors: Nam Youhyun , Lee Songyi , Chang Rakwoo
Published: December 2022

We have performed full atomistic molecular dynamics (MD) simulations to investigate structure and stability of bilayer membrane systems consisting of monomeric or polymeric 10,12‐pentacosadiynoic acid (PCDA) units connected with lysine groups by amide bonds. The PCDA monomer molecules show a twisted three‐rod‐domain structure with two kinks but upon polymerization, they possess more elongated conformation. The resulting polydiacetylene (PDA) membrane systems have stable membrane structures at room temperature, which is similar to biological lipid bilayer membranes and maintain their gel‐like membrane integrity even up to as high as 370 K. Structural properties such as area per monomer, membrane thickness, density profile, 2D pair distribution function, and orientational correlation function are also calculated to understand the membrane structure and check its stability upon thermal fluctuation with atomistic resolution. This study is expected to provide the understanding about PDA membrane systems in atomistic details as well as significant insights into designing new novel PDA sensors.
Psychiatric genetic counseling: A survey of Australian genetic counselors' practice and attitudes
Authors: Isbister Joanne , Sexton Adrienne , Forrest Laura E. , James Paul , Dowty James , Taylor Jessica , Austin Jehannine , Winship Ingrid
Published: December 2022

Genetic counseling plays a critical role in supporting individuals and their families' adaption to psychiatric conditions, addressing the multifactorial nature of these conditions in a personally meaningful and empowering way. Yet data related to the practice and attitudes of Australian genetic counselors about psychiatric genetic counseling (PGC) is limited. This survey investigated the practice of Australian genetic counselors, and their attitudes toward PGC. Genetic counselors (N = 393) were invited to participate in an anonymous online survey between March and May 2022. Forty‐four genetic counselors (response rate = 11%) from Australia and New Zealand responded. No respondents practice in psychiatric genetics as their speciality area; most respondents do not see any patients where the primary indication is a personal and/or family history of psychiatric disorders (91%). Greater than half of respondents (56%) believed there was sufficient evidence to support PGC, and 64% enquire about personal and/or family history of psychiatric disorders, but only 25% provide genetic counseling on this topic. Most respondents do not feel confident providing risk assessments for psychiatric disorders (72%), while the majority expressed interest in attending specialist training (95%), and in incorporating PGC into future practice (77%). Australian genetic counselors would benefit from psychiatric genetic education and training, and establishment of specialized PGC services would address this gap in patient care, while providing opportunities for genetic counselors to gain skills and experience in PGC.
Vonoprazan and high‐dose amoxicillin dual therapy for Helicobacter pylori first‐line eradication: A single‐arm, interventional study
Authors: Sue Soichiro , Kondo Masaaki , Sato Takeshi , Oka Hiroyuki , Sanga Katsuyuki , Ogashiwa Tsuyoshi , Matsubayashi Mao , Kaneko Hiroaki , Irie Kuniyasu , Maeda Shin
Published: December 2022

Background

To date, no interventional trial has assessed the efficacy and safety of vonoprazan and high‐dose (500 mg four times daily, 2000 mg/day) amoxicillin dual therapy in terms of Helicobacter pylori eradication. We explored whether this was an appropriate first‐line treatment.

Methods

This prospective, dual‐center, single‐arm interventional study was performed in Japan. Twenty H. pylori‐positive patients lacking any eradication history were treated with vonoprazan 20 mg twice daily and amoxicillin 500 mg four times daily (qid) for 7 days. Eradication was evaluated using a stool H. pylori antigen test. We evaluated safety using patient questionnaires. This study was registered in the jRCT database (jRCT031200128).

Results

The intention‐to‐treat and per‐protocol eradication rates were 90% (95% confidence interval [CI] 68.3–98.8%, n = 20) and 94.4% (95% CI 72.7–99.9%, n = 18) respectively. No significant adverse event was recorded.

Conclusion

Vonoprazan/high‐dose amoxicillin dual therapy can be a safe standard first‐line therapy. We are now undergoing a randomized controlled trial comparing dual therapy and vonoprazan‐based triple therapy.
Adherence challenges with daily oral pre‐exposure prophylaxis during pregnancy and the postpartum period in South African women: a cohort study
Authors: Joseph Davey Dvora , Nyemba Dorothy C. , Castillo‐Mancilla Jose , Wiesner Lubbe , Norman Jennifer , Mvududu Rufaro , Mashele Nyiko , Johnson Leigh F. , Bekker Linda‐Gail , Gorbach Pamina , Coates Thomas J. , Myer Landon
Published: December 2022

Introduction

Daily oral pre‐exposure prophylaxis (PrEP) can reduce HIV acquisition. However, prevention effectiveness requires daily adherence prior to and during periods of sexual activity. Little is known about pharmacologic measures of PrEP adherence during pregnancy and postpartum and the factors related to optimal adherence during periods of sexual activity in this population.

Methods

Between August 2019 and October 2021, we enrolled pregnant women without HIV at their first antenatal care visit followed‐up through 12 months postpartum. Eligible women ≥16 years old received HIV prevention counselling and were offered oral PrEP (TDF‐FTC). We quantified tenofovir‐diphosphate (TFV‐DP) in dried blood spots in women who reported taking PrEP in the past 30 days (at quarterly follow‐up visits). We used regression models with generalized estimating equations to evaluate correlates of TFV‐DP (any vs. none, and ≥2 vs. <2 doses/week), adjusting for maternal age and pregnancy status.

Results and discussion

In 382 women who started PrEP in pregnancy, returned for follow‐up and reported PrEP use in the past 30 days, the median age was 27 years (interquartile range [IQR] = 23–32), and the median time on PrEP was 168 days (IQR = 84–252 days). Half of the samples had quantifiable TFV‐DP at any time point (52%), declining from 67% of pregnant women 3 months post‐initiation to 31% of postpartum women by 12 months. Overall, 72% had concentrations corresponding to <2 doses/week; 25% ≥2 doses/week; 3% 7 doses/week. Concentrations were lower in postpartum versus pregnancy (age‐adjusted odds ratio [aOR] = 0.44; 95% confidence interval [CI] = 0.35–0.54). The correlation of self‐reported adherence and TFV‐DP ranged from –0.07 in pregnancy to 0.25 in postpartum women. Variables associated with having quantifiable TFV‐DP included partner living with HIV/unknown serostatus (aOR = 1.50; 95% CI = 1.01–2.22), and reported frequency of sexual activity in the past month (aOR sex >5/month vs. no sex or <5 times/month = 2.11; 95% CI = 1.58–2.82) adjusting for age and pregnancy versus postpartum status. TFV‐DP concentrations declined over follow‐up time (aOR for 6 vs. 3 months = 0.49; 95% CI = 0.36–0.67).

Conclusions

Objectively measured adherence to PrEP was low overall and did not correlate with self‐reported use. There is an urgent need for objective adherence measures to support clinical decision‐making as well as adherence support interventions as part of PrEP services for pregnant and postpartum women at risk of HIV.
CRISPR–Cas12‐based field‐deployable system for rapid detection of synthetic DNA sequence of the monkeypox virus genome
Authors: Chen Qun , Gul Ijaz , Liu Changyue , Lei Zhengyang , Li Xingyu , Raheem Muhammad A. , He Qian , Haihui Zhang , Leeansyah Edwin , Zhang Can Y. , Pandey Vijay , Du Ke , Qin Peiwu
Published: December 2022

The global outbreak of the monkeypox virus (MPXV) highlights the need for rapid and cost‐effective MPXV detection tools to effectively monitor and control the monkeypox disease. Herein, we demonstrated a portable CRISPR–Cas‐based system for naked‐eye detection of MPXV. The system harnesses the high selectivity of CRISPR–Cas12 and the isothermal nucleic acid amplification potential of recombinase polymerase amplification. It can detect both the current circulating MPXV clade and the original clades. We reached a limit of detection (LoD) of 22.4 aM (13.5 copies/µl) using a microtiter plate reader, while the visual LoD of the system is 75 aM (45 copies/µl) in a two‐step assay, which is further reduced to 25 aM (15 copies/µl) in a one‐pot system. We compared our results with quantitative polymerase chain reaction and obtained satisfactory consistency. For clinical application, we demonstrated a sensitive and precise visual detection method with attomolar sensitivity and a sample‐to‐answer time of 35 min.
Determination of polyamines in urine via electrospun nanofibers–based solid‐phase extraction coupled with GC‐MS and application to gastric cancer patients
Authors: Xie Li , Chen Weilin , Shu Qing , Xie Wei , Bian Linxiao , Deng Guozhe , Kang Xuejun , Ge Weihong
Published: December 2022

The simultaneous determination of polyamines and their metabolites in urine samples was achieved by gas chromatography–mass spectrometry in the selected ion monitoring mode. After conjugating with the ion‐pair reagent bis‐2‐ethylhexylphosphate in the aqueous phase, the polyamines in the samples were extracted with polystyrene nanofiber‐based packed‐fiber solid‐phase extraction followed by a derivatization step using pentafluoropropionyl anhydride. With optimal conditions, all analytes were separated well. For analytes of putrescine, cadaverine, N‐acetylputrescine, and N‐acetylcadaverine, the linearity was good in the range of 0.05–500 μmol/L (R2 ≥ 0.993). While for spermidine, spermine, acetylspermidine, N8‐acetylspermidine, and N‐acetylspermine, the linearity was good in the range of 0.5–500 μmol/L (R2 ≥ 0.990). The recoveries of three spiked concentrations (0.5, 5, 300 μmol/L) were 85.6%–108.4%, and relative standard deviations for intra‐ and interday were in the range of 2.9%–13.4% and 4.5%–15.1%, respectively. The method was successfully applied to the analysis of urine samples of gastric cancer patients. The results showed that the levels of most polyamines and N‐acetylated polyamines from the patient group were significantly higher than those from the control group. The altered concentrations of the above‐mentioned metabolites suggest their role in the pathogenesis of gastric cancer, and they should be further evaluated as potential markers of gastric cancer.
Pullback D$$ \mathcal{D} $$‐attractors for doubly nonlinear parabolic equations
Authors: Li Yongjun , Wei Jinying , Chen Li
Published: December 2022

In this paper, we study a class of doubly nonlinear parabolic equations (1.1). The nonlinearity
brings great difficulties to the study of the problem. First, we show that the problem has a unique solution. Then, we prove that the process corresponding to the problem is norm‐to‐weak continuous. After that, by using Legendre transform, we obtain uniform estimates and asymptotic compactness properties that allow us to ensure the existence of pullback
‐attractors for the associated process to the problem.
JSENSE‐Pro: Joint sensitivity estimation and image reconstruction in parallel imaging using pre‐learned subspaces of coil sensitivity functions
Authors: Tang Lihong , Zhao Yibo , Li Yudu , Guo Rong , Cai Bingyang , Wang Jia , Li Yao , Liang Zhi‐Pei , Peng Xi , Luo Jie
Published: December 2022

Purpose

To improve calibrationless parallel imaging using pre‐learned subspaces of coil sensitivity functions.

Theory and Methods

A subspace‐based joint sensitivity estimation and image reconstruction method was developed for improved parallel imaging with no calibration data. Specifically, we proposed to use a probabilistic subspace model to capture prior information of the coil sensitivity functions from previous scans acquired using the same receiver system. Both the subspace basis and coefficient distributions were learned from a small set of training data. The learned subspace model was then incorporated into the regularized reconstruction formalism that includes a sparsity prior. The nonlinear optimization problem was solved using alternating minimization algorithm. Public fastMRI brain dataset was retrospectively undersampled by different schemes for performance evaluation of the proposed method.

Results

With no calibration data, the proposed method consistently produced the most accurate coil sensitivity estimation and highest quality image reconstructions at all acceleration factors tested in comparison with state‐of‐the‐art methods including JSENSE, DeepSENSE, P‐LORAKS, and Sparse BLIP. Our results are comparable to or even better than those from SparseSENSE, which used calibration data for sensitivity estimation. The work also demonstrated that the probabilistic subspace model learned from T2w data can be generalized to aiding the reconstruction of FLAIR data acquired from the same receiver system.

Conclusion

A subspace‐based method named JSENSE‐Pro has been proposed for accelerated parallel imaging without the acquisition of companion calibration data. The method is expected to further enhance the practical utility of parallel imaging, especially in applications where calibration data acquisition is not desirable or limited.
Cooking up Hope: Minoritized White Women and their Hope for Equality in Miami's Latinx Dominated Restaurant Industry1
Authors: Williams Judith
Published: December 2022

In Miami, the US racial category of “white” is being re‐defined to include light skinned Latinx immigrants. In the process, US‐born white Miamians find themselves displaced from the top of Miami's social hierarchy as light skinned Latinx immigrants take over these social positions. This racialized Latinx social re‐positioning is particularly visible in Miami's restaurant industry where the developing social hierarchy leaves white women restaurant workers juggling their white privilege and their traditional gendered roles, with this playing out most profoundly amongst those who occupy “back of house,” or kitchen jobs, where they become both racial and gender minorities.

Through the case study of Geena, a white female cook, I will explore the extent to which the precarity of privilege motivates white women to be audacious actors of resistance in a racialized, hetero‐patriarchal restaurant industry. Using an intersectional framework to analyze Geena's lived experiences, this paper focuses specifically on the degree to which her ideas of hope are shaped by class, language, ableism, and sexual orientation. As I will demonstrate through Geena's case study, ideas of hope allow white women to reposition themselves as white saviors, effectively reasserting and reifying whiteness as a superior social category.
Affective Habitus in the Hopeful Art of Capoeira
Authors: Griffith Lauren Miller
Published: December 2022

Capoeira is a martial art that is said to have arisen out of the colonial encounter in Brazil. Forbidden from practicing martial arts, the enslaved Africans supposedly added music to their training and disguised it as dance, an artful subterfuge sustaining their hopes that they might one day be able to escape from bondage. Regardless of this story's veracity, it has become a foundational tale that practitioners in the United States reference as justification for a variety of social justice efforts they undertake as capoeiristas. This article introduces the concept of affective habitus as a way of thinking about how membership in a serious leisure community alters the ways in which individuals relate to the world around them, offering hope that the capoeirista's affective habitus might disrupt white supremacy.
Determining patient preferences in the treatment of medication‐refractory overactive bladder
Authors: Speed Jacqueline , Welk Blayne , Comiter Craig , Elliott Christopher
Published: December 2022

Introduction

Overactive bladder (OAB) is often suboptimally addressed by behavioral or pharmacological treatments. Less than 15% of patients choose to pursue advanced OAB therapy (sacral nerve stimulation [SNS], percutaneous tibial nerve stimulation [PTNS], and bladder onabotulinum toxin type‐A [BTX‐A]). We seek to better understand which factors are most important to patients when choosing a third‐line therapy.

Methods/Materials

We developed a conjoint analysis survey that included five attributes of the third‐line options for OAB (SNS, PTNS, and BTX‐A). We administered the survey to new patients with urinary incontinence at two institutions. A hierarchical Bayes random effects regression analysis was used to determine the relative importance of the attributes. A choice simulator was used to model which third‐line treatment options patients preferred. We followed patients to see if they pursued their predicted treatment.

Results

A total of 108 patients completed the study of whom 89% were women. There was representation from all age groups. The most important attributes of decision‐making were the frequency of future procedures, the risk of catheterization, and the need for a device. On market simulation, SNS was the preferred treatment option (47%), followed by PTNS (29%) and BTX‐A (14%). Only 10% of patients did not find any treatment option acceptable.

Conclusions

Frequent follow‐up, risk of catheterization, and the need for a device were the most important attributes when making a decision on third‐line OAB therapy. On market simulation, SNS is the preferred treatment for all age groups though the ultimate choice in third‐line therapy may be affected by external factors.
Nanonodular porous membranes: Novel scaffolds for development and proliferation of dental pulp‐derived mesenchymal stem cells
Authors: Tavasoli Hanieh , Tavasoli Nafiseh , Yunessnia lehi Arash
Published: December 2022

Scaffolds have similar functions to the extracellular matrix and are an important component of tissue engineering techniques. Poly(l‐lactic acid) (PLLA) is one of the scaffolding materials used in this field. The aim of this study was to investigate the biocompatibility and effect of novel PLLA scaffolds on mesenchymal stem cell (MSC) proliferation. PLLA scaffolds in this study were nanonodular porous membranes which were prepared by phase separation process. Dental pulp‐derived MSCs were cultured on nanonodular membrane scaffolds and cell vitality and proliferation was evaluated over a 2‐week period using MMT test on days 5, 7, and 9. Also, ultrastructure and adhesion of MSCs to these novel PLLA nanonodular porous membranes using field‐emission‐scanning electron microscopy (FE‐SEM) was assessed. The biocompatibility of nanonodular membrane scaffolds was good and the cells adhered well to the membrane surface. The viability of MSCs in the samples with the nanonodular membrane scaffolds was significantly higher than the group without the membrane scaffolds. The highest effect of PLLA nanonodular membrane scaffolds on cell vitality was observed on the ninth day and the least effect was observed on the 5th day. Due to its biodegradability and lack of toxicity, PLLA nanonodular membrane scaffolds increased the rate of adhesion and proliferation of MSCs and this process intensified over time.
Active site architecture of coproporphyrin ferrochelatase with its physiological substrate coproporphyrin III: Propionate interactions and porphyrin core deformation
Authors: Dali Andrea , Gabler Thomas , Sebastiani Federico , Destinger Alina , Furtmüller Paul Georg , Pfanzagl Vera , Becucci Maurizio , Smulevich Giulietta , Hofbauer Stefan
Published: December 2022

Coproporphyrin ferrochelatases (CpfCs) are enzymes catalyzing the penultimate step in the coproporphyrin‐dependent (CPD) heme biosynthesis pathway, which is mainly utilized by monoderm bacteria. Ferrochelatases insert ferrous iron into a porphyrin macrocycle and have been studied for many decades, nevertheless many mechanistic questions remain unanswered to date. Especially CpfCs, which are found in the CPD pathway, are currently in the spotlight of research. This pathway was identified in 2015 and revealed that the correct substrate for these ferrochelatases is coproporphyrin III (cpIII) instead of protoporphyrin IX, as believed prior the discovery of the CPD pathway. The chemistry of cpIII, which has four propionates, differs significantly from protoporphyrin IX, which features two propionate and two vinyl groups. These findings let us to thoroughly describe the physiological cpIII‐ferrochelatase complex in solution and in the crystal phase. Here, we present the first crystallographic structure of the CpfC from the representative monoderm pathogen Listeria monocytogenes bound to its physiological substrate, cpIII, together with the in‐solution data obtained by resonance Raman and UV–vis spectroscopy, for wild‐type ferrochelatase and variants, analyzing propionate interactions. The results allow us to evaluate the porphyrin distortion and provide an in‐depth characterization of the catalytically‐relevant binding mode of cpIII prior to iron insertion. Our findings are discussed in the light of the observed structural restraints and necessities for this porphyrin‐enzyme complex to catalyze the iron insertion process. Knowledge about this initial situation is essential for understanding the preconditions for iron insertion in CpfCs and builds the basis for future studies.
Structural hierarchy of mechanical extensibility in human von Willebrand factor multimers
Authors: Csányi Mária Csilla , Salamon Pál , Feller Tímea , Bozó Tamás , Hársfalvi Jolán , Kellermayer Miklós S. Z.
Published: December 2022

The von Willebrand factor (VWF) is a multimeric glycoprotein composed of 80‐ to 120‐nm‐long protomeric units and plays a fundamental role in mediating platelet function at high shear. The exact nature of the shear‐induced structural transitions have remained elusive; uncovering them requires the high‐resolution quantitative analysis of gradually extended VWF. Here, we stretched human blood‐plasma‐derived VWF with molecular combing and analyzed the axial structure of the elongated multimers with atomic force microscopy. Protomers extended through structural intermediates that could be grouped into seven distinct topographical classes. Protomer extension thus progresses through the uncoiling of the C1–6 domain segment, rearrangements among the N‐terminal VWF domains, and unfolding and elastic extension of the A2 domain. The least and most extended protomer conformations were localized at the ends and the middle of the multimer, respectively, revealing an apparent necking phenomenon characteristic of plastic‐material behavior. The structural hierarchy uncovered here is likely to provide a spatial control mechanism to the complex functions of VWF.
Physiologically‐based pharmacokinetic modeling of remdesivir and its metabolites in pregnant women with COVID‐19
Authors: Liu Xiaomei I. , Dallmann André , Brooks Kristina , Best Brookie M. , Clarke Diana F. , Mirochnick Mark , van den Anker John N. , Capparelli Edmund V. , Momper Jeremiah D.
Published: December 2022

Pregnant individuals are at high risk for severe illness from COVID‐19, and there is an urgent need to identify safe and effective therapeutics for this population. Remdesivir (RDV) is a SARS‐CoV‐2 nucleotide analog RNA polymerase inhibitor. Limited RDV pharmacokinetic (PK) and safety data are available for pregnant women receiving RDV. The aims of this study were to translate a previously published nonpregnant adult physiologically based PK (PBPK) model for RDV to pregnancy and evaluate model performance with emerging clinical PK data in pregnant women with COVID‐19. The pregnancy model was built in the Open Systems Pharmacology software suite (Version 10) including PK‐Sim® and MoBi® with pregnancy‐related changes of relevant enzymes applied. PK were predicted in a virtual population of 1000 pregnant subjects, and prediction results were compared with in vivo PK data from the International Maternal, Pediatric, Adolescent AIDS Clinical Trials (IMPAACT) Network  2032 study. The developed PBPK model successfully captured RDV and its metabolites' plasma concentrations during pregnancy. The ratios of prediction versus observation for RDV area under the curve from time 0 to infinity (AUC0–∞) and maximum concentration (Cmax) were 1.61 and 1.17, respectively. For GS‐704277, the ratios of predicted versus observed were 0.94 for AUC0–∞ and 1.20 for Cmax. For GS‐441524, the ratios of predicted versus observed were 1.03 for AUC0–24, 1.05 for Cmax, and 1.07 for concentrations at 24 h. All predictions of AUC and Cmax for RDV and its metabolites were within a twofold error range, and about 60% of predictions were within a 10% error range. These findings demonstrate the feasibility of translating PBPK models to pregnant women to potentially guide trial design, clinical decision making, and drug development.
SiV Centers Electroluminescence in Diamond Merged Diode
Authors: Lobaev Mikhail Aleksandrovich , Radishev Dmitry Borisovich , Vikharev Anatoly Leontievich , Gorbachev Alexey Mikhailovich , Bogdanov Sergey Aleksandrovich , Isaev Vladimir Aleksandrovich , Kraev Stanislav Alekseevich , Okhapkin Andrey Igorevich , Arkhipova Ekaterina Aleksandrovna , Demidov Evgeniy Valentinovich , Drozdov Mikhail Nikolaevich
Published: December 2022

The results of a study of electroluminescence of silicon vacancy color centers (SiV centers) in a diamond merged diode with a structure involving parallel connection of a p–i–n diode and a Schottky diode are presented. To create color centers, the inner region of the diode is doped with silicon. In the luminescence spectrum, only a line at a wavelength of 738 nm is detected, corresponding to the emission of a SiV color center in a negative charge state. Emission at a wavelength of 946 nm, corresponding to the SiV color center in the neutral charge state, is not detected. The electroluminescence of color centers is observed only in the p–i–n region of the diode, that is, it is experimentally demonstrated that both types of charge carriers are necessary to excite electroluminescence. A pronounced dependence of the photoluminescence intensity of SiV centers on the applied voltage is found.
Flavonoids as a therapeutical option for the treatment of thrombotic complications associated with COVID‐19
Authors: Quintal Martínez Juan Pablo , Segura Campos Maira Rubi
Published: December 2022

The SARS‐CoV‐2 outbreak has been one of the largest public health crises globally, while thrombotic complications have emerged as an important factor contributing to mortality. Therefore, compounds that regulate the processes involved in thrombosis could represent a dietary strategy to prevent thrombotic complications involved in COVID‐19. In August 2022, various databases were consulted using the keywords “flavonoids”, “antiplatelet”, “anticoagulant”, “fibrinolytic”, and “nitric oxide”. Studies conducted between 2019 and 2022 were chosen. Flavonoids, at concentrations mainly between 2 and 300 μM, are capable of regulating platelet aggregation, blood coagulation, fibrinolysis, and nitric oxide production due to their action on multiple receptors and enzymes. Most of the studies have been carried out through in vitro and in silico models, and limited studies have reported the in vivo and clinical effect of flavonoids. Currently, quercetin has been the only flavonoid evaluated clinically in patients with COVID‐19 for its effect on D‐dimer levels. Therefore, clinical studies in COVID‐19 patients analyzing the effect on platelet, coagulant, fibrinolytic, and nitric oxide parameters are required. In addition, further high‐quality studies that consider cytotoxic safety and bioavailability are required to firmly propose flavonoids as a treatment for the thrombotic complications implicated in COVID‐19.
Soil organic matter fractions and carbon distribution under different management in Lesotho, southern Africa
Authors: Mikha Maysoon M. , Marake Makoala V.
Published: December 2022

Soil organic matter (SOM) is a complex mixture of multiple fractions of soil organic C (SOC) that can be influenced by management decisions. This study evaluate the effects of tillage (moldboard plow [MP] and no‐tillage [NT]) and commercial fertilizer as limestone ammonium nitrate (28–0–0) at three rates (0 [0‐N], 100 [100‐N], and 200 [200‐N] kg N ha–1) on SOC, soil total N (STN), and SOM fractions (total particulate organic matter‐C [POM‐C] and mineral‐associated organic matter‐C [MAOM‐C]). The study was established in 2008 on the National University of Lesotho Campus Farm, Roma Valley of the Maseru District in Lesotho, southern Africa. The soil classified as Berea series. Soil samples were collected from 0‐to‐5‐, 5‐to‐10‐, 10‐to‐15‐, and 15‐to‐30‐cm depths. Under NT, the SOC, STN, and POM at 0‐to‐15‐cm were 54, 47, and 40% higher than 15‐to‐30‐cm depth, respectively. Differently, 0‐to‐15‐cm the MP had 17, 17, 35% higher SOC, STN, and POM than 15‐to‐30‐cm depth. The SOC in the 0‐to‐15‐cm increased by 27% with MP and by 36% with NT at the 200‐N compared with the 100‐N rate. The highest N‐rate (200‐N) increased total POM by 28.8% for MP and 22.6% for NT than the100‐N rate. The greater increase in POM under MP with high N rate was probably related to the low initial total POM, where small changes in POM will be pronounced, whereas the high total POM in NT could mask the effect the high N rate addition. The coarse and fine POM accounted for 39 and 61%, respectively, of the changes in total POM at both NT and MP. The high percentage of SOC was observed within fine POM fraction (48.4%) in MP, which makes it susceptible to wind erosion, and within MAOM fraction (48.9%) in NT practice. The C/N ratio was highest with coarse POM (C/N ≈ 25) and lowest with MAOM (C/N ≈ 7.2) at both tillage practices. The low C/N ratio made MAOMC vulnerable to microbial decomposition. These findings suggest the need for conservation efforts where conservation tillage and N rates could be used to reduce SOC and POM losses and contribute to improve land sustainability and SOM conservation.
A spreadsheet for determining critical soil test values using the modified arcsine‐log calibration curve
Authors: Bolster Carl H. , Correndo Adrian A. , Pearce Austin W. , Spargo John T. , Slaton Nathan A. , Osmond Deanna L.
Published: December 2022

Soil test correlation data are often used to identify a critical soil test value (CSTV), above which crop response to added fertilizer is not expected. Oftentimes, models are used to determine the CSTV from soil test correlation data, yet most commonly used models have inherent assumptions that may not be valid for these data. The arcsine‐log calibration curve (ALCC) was developed in response to the statistical limitations of other commonly used models. A modified ALCC model using standardized major axis regression further improves this model's applicability to soil test correlation data. Here, we describe a Microsoft Excel spreadsheet for calculating CSTV from soil test correlation data using the modified ALCC model. The spreadsheet is available for download providing an accessible and easy‐to‐use tool for those who would like to use this method but who lack the experience with more sophisticated coding programs. The spreadsheet is available for download at http://www.ars.usda.gov/ALCC.
Reaction of 1‐Phenacylidene pyrrolo[3,2,1‐ij]quinolin‐2‐ones with Cyclic/Acyclic Enaminones and the Anticoagulant Activity of Synthesized Pyrrole‐Quinoline Derivatives
Authors: Skoptsova Anna A. , Shestakov Alexander S. , Ledenyova Irina V. , Stolpovskaya Nadezhda V. , Podoplelova Nadezhda A. , Panteleev Mikhail A. , Paponov Boris V. , Sidorenko Oleg E. , Shikhaliev Khidmet S. , Novichikhina Nadezhda P.
Published: December 2022

A convenient strategy for the synthesis of pyrroles lineary linked to 4H‐pyrrolo[3,2,1‐ij]quinolin‐2(1H)‐ones is presented. The cyclization of (E)‐1‐(2‐oxo‐2‐phenylethylidene)‐4H‐pyrrolo[3,2,1‐ij]quinolin‐2‐ones with linear and cyclic enaminones proceeds both in the presence of p‐toluenesulfonic acid and triethylamine. The obtained compounds are characterised by atropoisomerism and keto‐enol tautomerism. The synthesized 1‐(2‐phenyl‐1H‐pyrrol‐3‐yl)‐4H‐pyrrolo[3,2,1‐ij]quinolin‐2(1H)‐ones were studied for anticoagulant activity.
Ni nanoparticles Entrapped by a Functional Dendrimer as a Highly Efficient and Recyclable Catalyst for Suzuki‐Miyaura Cross‐Coupling Reactions
Authors: Kuchkina Nina , Sorokina Svetlana , Torozova Alexandra , Bykov Alexey , Shifrina Zinaida
Published: December 2022

Ni nanoparticles (NiNPs) were prepared by thermal decomposition of nickel acetylacetonate in the presence of a third generation polypyridylphenylene dendrimer (G3) which acts both as a coordinating ligand due to presence of pyridine groups and as a stabilizing agent due to highly branched architecture. Transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), and X‐ray photoelectron spectroscopy (XPS) were used to extensively evaluate structure and morphology of the synthesized NiNPs@G3. The selected area electron diffraction (SAED) allowed us to conclude about fcc structure of NiNPs while STEM EDS analysis demonstrated a formation of core‐shell NiO@Ni NPs. Further, the catalyst was tested in selected Suzuki‐Miyaura cross‐coupling reactions at mild conditions and demonstrated a high efficiency at low Ni loading with negligible content of Ni0 on the NP surface. The functional hyperbranched dendrimer macromolecule provided an excellent stabilization for NiNPs@G3 while allowing an easy access for reactants to catalytic sites. The high activity of the catalyst in the recycling experiments was maintained by the absence of Ni leaching from the NiNPs@G3.
Superb Adsorption of Congo Red by Zn‐Cr Layered Bimetallic Hydroxides Prepared from Electroplated Sludge
Authors: Kong Dehui , Xie Wenyu , Wu Jinxiong , Yan Xiuling , Ivanets Andrei , Zhang Lijuan , Chu Shasha , Yang Bo , Davronbek Bekchanov , Su Xintai
Published: December 2022

It is a challenge to achieve the harmless treatment and resourceful use of various metal elements in electroplating sludge, and converting them into functional materials has become an important technological direction. Based on the existence of various metal ions in electroplating sludge, sodium oleate intercalated Zn−Cr‐LDHs (Zn−Cr‐layered double hydroxides) were prepared by two‐phase solution heating method. The adsorption process of the prepared LDHs for Congo red (CR) in aqueous solution can be described by Langmuir isotherm model and pseudo‐second‐order kinetic model and the maximum adsorption capacity is 2750.43 mg/g. The results of TEM and XPS show that the adsorption mechanism is dominated by electrostatic adsorption, ion exchange process, hydrogen bonding interaction and surface complexation. Therefore, this paper provides a strategy for recovering metal elements from electroplating sludge to prepare LDHs adsorption materials with ultra‐high adsorption capacity.
A Non‐Enzymatic and Electrochemical‐Based Sensor using a Prussian Blue‐Gold Nanoparticle‐Reduced Graphene Oxide Ternary Nanocomposite for Efficient Hydrogen Peroxide Detection.
Authors: Chauhan Seema , Sharma Chhaya
Published: December 2022

An electrochemical sensor has been developed using PBNCs/AuNPs/RGO ternary nanocomposite, in which gold nanoparticles (AuNPs) are deposited on Prussian blue nanocubes (PBNCs) and reduced graphene oxide (RGO) using two‐step in‐situ synthetic approach. The synthesized ternary nanocomposite shows high catalytic activity towards H2O2 sensing due to the synergistic effect of gold nanoparticles and RGO. The material was prepared by the co‐precipitation method, and the morphology of the synthesized composites was characterized using X‐Ray diffraction (XRD), scanning electron microscopy (SEM), and High‐resolution Transmission electron microscopy (HR‐TEM). Electrochemical measurements were performed by modifying glassy carbon electrodes (GCE) with bare PBNCs, PBNCs/RGO, and PBNCs/AuNPs/RGO for low‐level detection of H2O2 using Cyclic Voltammetry (CV) and Chronoamperometry. The interference property was analyzed using ascorbic acid (AA), uric acid (UA), and glucose as interfering agents. The modified electrode shows high sensitivity of 5.47 nA/nM and a limit of detection of 260 pM for H2O2 at (S/N=3). This electrochemical sensor observed a linear range of detection from 0.66 nM to 10.53 nM. The proposed sensor exhibits good stability, better selectivity, and a picomolar concentration detection limit for H2O2.
Coumarin Hydrazone Oxime Scaffolds as Potent Anti‐tubercular Agents: Synthesis, X‐ray crystal and Molecular Docking Studies
Authors: Akki Mahesh , Reddy Dinesh S. , Katagi Kariyappa S. , Kumar Amit , Devarajegowda Hirihalli C. , Kumari M Sunitha , Babagond Vardhaman , Joshi Shrinivas D.
Published: December 2022

A series of new Coumarin hydrazone oxime scaffolds were synthesised as potential anti‐TB agents. The structures of the scaffolds were confirmed by spectroscopic and analytical techniques. X‐ray crystallography confirmed the structure of compound6‐methyl‐4‐((((Z)‐((E)‐3‐(2‐phenylhydrazono)butan‐2‐ylidene)amino)oxy)methyl)‐2H‐chromen‐2‐one(5a). The coumarin hydrazone oxime scaffolds were testedin‐vitroagainst theMycobacterium tuberculosisH37Rv strain, and Vero cells were used to assess cytotoxicity. Compound5bwas obtained as the hit candidate, exhibiting MIC 0.78 μg/mL, showing more potent anti‐TB activity than Rifamycin and comparable activity to Isoniazid. There was minimal cytotoxicity observed against Vero cells for the most active compounds, indicating a good safety‐profile.In addition, the most diligent compound5bdemonstrated substantial binding interactions at the PDB:4DQU enzyme's active site and also displayed greater C‐score value than that of 4DQU ligand which validates the observed results.
Synthesis and Characterizations of Core‐Shell Hybrids of Poly(ortho‐phenylenediamine) Functionalized with Uniformly Distributed Silver Nanoparticles
Authors: Chourasia Moon , Sahoo Devleena , Priya Leena , Kundu Sadhana , Bage Nirgaman , Kar Pradip
Published: December 2022

A single‐step process has been demonstrated for the synthesis of core‐shell hybrid of poly(o‐phenylenediamine) functionalized with uniformly distributed silver nanoparticles. The silver nanoparticles as core were formed by the thermal reduction of the amine complexes of silver mono‐positive cation. The interfacial functionalization of silver nanoparticles by the =NH was characterized using Fourier transform infrared spectroscopy and ultraviolet‐visible spectroscopy. The uniform size of particles in core‐shell hybrid and the amount of metal nanoparticle ingrained in polymer matrix were confirmed from the characterizations, viz., dynamic light scattering, inductively coupled plasma‐optical emission spectrometry and field‐emission scanning electron microscopy. The hybrid with ∼12 % silver loading was found to have the highest DC‐conductivity of 10−4 S cm−1 range, even without the usage of any other dopant. The induced doping of silver nanoparticles through the functional groups of the polymer was considered to explain the conducting properties of the prepared core‐shell hybrid.
DABCOnium Ionic Liquid‐Immobilized Silica Gel for Solid Phase Extraction of Phenoxyacetic Acid Herbicides in Water Samples**
Authors: Nguyen The Thai , Nguyen Thinh Phuc , Tran Long Nam , Huynh Tam Thanh Thi , Nguyen Nhi Hoang , Nguyen Linh Ho Thuy , Le Tien Thi My , Doan Tan Le Hoang , Nguyen Mai Anh , Tran Phuong Hoang
Published: December 2022

A novel sorbent (SiO2‐(CH2)3‐DABCO) for solid‐phase extraction (SPE) was successfully prepared by chemical‐bonding formation of diazabicyclo[2.2.2]octane ionic liquid onto silica gel. The structure of SiO2‐(CH2)3‐DABCO sorbent was characterized by FT‐IR, TGA, SEM, EDX, and BET methods. Cartridges packed with the synthetic SiO2‐(CH2)3‐DABCO were used for the preconcentration of trace‐level of phenoxyacetic acid herbicides in water samples for the first time. The factors influencing on the recovery were investigated, such as type of ion liquids, loading volume, eluents, elution volume, loading rate, and capacity. After the enrichment, the phenoxyacetic acid herbicides were analyzed by high‐performance liquid chromatography with an ultraviolet detector. Four model phenoxyacetic acid herbicides, including 2‐methyl‐4‐chlorophenoxyacetic acid (MCPA), 2,4,5‐trichlorophenoxyacetic acid (2,4,5‐T), fenoprop (2,4,5‐TP) and haloxyfop were well retained and separated by this material with a recovery efficiency from 77 to 103 %. The SiO2‐(CH2)3‐DABCO demonstrated a good capacity corresponding to 0.56 mg of the analyte adsorbed per 100 mg of the material. The mixture of phosphate buffer (pH 7) : MeOH (50 : 50, v/v) was used to elute the analytes and provided the highest recovery with the standard deviations from 2.4 to 6.5. The high sensitivity with detection limits of 1.070–9.587 μg/L can be achieved.
Rapid and Visual Detection of Al3+ Based on Supramolecular Self‐Assembly of a Water‐Soluble Perylene Diimide Derivative
Authors: Shi Mei , Jiang Jinghan , Gao Xiao , Li Yining , Xiao Keren , Han Qi‐an , Kong Weifu , Liu Qingliang , Yao Zhiyi
Published: December 2022

Aluminum (Al) is widely used in food industry, but excessive absorption of Al3+ causes many serious health problems. Therefore, it is of great significance to determine the specificity of Al3+. In this study, we designed and synthesized a water‐soluble perylene diimide derivative (PDI‐Phe) for monitoring Al3+ rapidly and visually. Through absorption and emission spectroscopy techniques, we systematically explored the properties and mechanism of the sensor to Al3+. The limit of detection (LOD) of Al3+ was as low as 6.54 nM. And with the existence of Al3+, electrostatic interaction and intermolecular π‐π stacking promoted the aggregation and fluorescence quenching of PDI‐Phe. Even in the presence of other analytes, PDI‐Phe still had excellent selectivity and sensitivity for Al3+ detection. Besides, it also had the characteristics of low cost, good water solubility, excellent chemical and optical stability, and easy synthesis. Finally, this method can be further applied to tap water samples.