bluuebunny/crossref_metadata_2025_split huggingface dataset:
High-Resolution Magic-Angle Spinning NMR Spectroscopy for Evaluation of Cell Shielding by Virucidal Composites Based on Biogenic Silver Nanoparticles, Flexible Cellulose Nanofibers and Graphene Oxide
Authors: Stanisic Danijela , Cruz Guilherme C. F. , Elias Leonardo Abdala , Tsukamoto Junko , Arns Clarice W. , Soares da Silva Douglas , Mochkalev Stanislav , Savu Raluca , Tasic Ljubica 
Published: May 2022

Antiviral and non-toxic effects of silver nanoparticles onto in vitro cells infected with coronavirus were evaluated in this study using High-Resolution Magic-Angle Spinning Nuclear Magnetic Resonance (HR-MAS NMR) spectroscopy. Silver nanoparticles were designed and synthesized using an orange flavonoid—hesperetin (HST)—for reduction of silver(I) and stabilization of as obtained nanoparticles. The bio-inspired process is a simple, clean, and sustainable way to synthesize biogenic silver nanoparticles (AgNP@HST) with diameters of ∼20 nm and low zeta potential (−40 mV), with great colloidal stability monitored for 2 years. The nanoparticles were used for the fabrication of two types of antiviral materials: colloids (AgNP@HST spray) and 3D flexible nanostructured composites. The composites, decorated with AgNP@HST (0.05 mmol L−1), were made using cellulose nanofibers (CNF) obtained from orange peel and graphene oxide (GO), being denominated CNF@GO@AgNP@HST. Both materials showed high virucidal activity against coronaviruses in cell infection in vitro models and successfully inhibited the viral activity in cells. HR-MAS 1H-NMR technique was used for determining nanomaterials’ effects on living cells and their influences on metabolic pathways, as well as to study viral effects on cells. It was proven that none of the manufactured materials showed toxicity towards the intact cells used. Furthermore, viral infection was reverted when cells, infected with the coronavirus, were treated using the as-fabricated nanomaterials. These significant results open possibilities for antiviral application of 3D flexible nanostructured composite such as packaging papers and filters for facial masks, while the colloidal AgNP@HST spray can be used for disinfecting surfaces, as well as a nasal, mouth, and eye spray.
High Cell Density Cultivation of Paracoccus sp. on Sugarcane Juice for Poly(3-hydroxybutyrate) Production
Authors: Moungprayoon Ayyapruk , Lunprom Siriporn , Reungsang Alissara , Salakkam Apilak 
Published: May 2022

High cell density cultivation is a promising approach to reduce capital and operating costs of poly (3-hydroxybutyrate) (PHB) production. To achieve high cell concentration, it is necessary that the cultivation conditions are adjusted and controlled to support the best growth of the PHB producer. In the present study, carbon to nitrogen (C/N) ratio of a sugarcane juice (SJ)-based medium, initial sugar concentration, and dissolved oxygen (DO) set point, were optimized for batch cultivation of Paracoccus sp. KKU01. A maximum biomass concentration of 55.5 g/L was attained using the C/N ratio of 10, initial sugar concentration of 100 g/L, and 20% DO set point. Fed-batch cultivation conducted under these optimum conditions, with two feedings of SJ-based medium, gave the final cell concentration of 87.9 g/L, with a PHB content, concentration, and yield of 36.2%, 32.1 g/L, and 0.13 g/g-sugar, respectively. A medium-based economic analysis showed that the economic yield of PHB on nutrients was 0.14. These results reveal the possibility of using SJ for high cell density cultivation of Paracoccus sp. KKU01 for PHB production. However, further optimization of the process is necessary to make it more efficient and cost-effective.
Selective Photocatalytic Oxidation of Glycerol and 3-Pyridinemethanol by Nanotube/Nanowire-Structured TiO2 Powders Obtained by Breakdown Anodization
Authors: Çetinkaya Sıdıka , Khamidov Gofur , Özcan Levent , Palmisano Leonardo , Yurdakal Sedat 
Published: May 2022

Nanotube/nanowire-structured TiO2 was formed on the Ti surface by an anodic oxidation method performed at different potential values (50 or 60 V) and for different times (3 or 5 h). The TiO2 photocatalysts were taken in powder form using the ultrasonic treatment from the Ti electrodes, calcined at different temperatures, and characterized by XRD and SEM techniques, and BET surface area analyses. Both the crystallinity and the size of the primary TiO2 particles increased by increasing the heat treatment temperature. While all the photocatalysts heat treated up to 500°C were only in the anatase phase, the particles heat-treated at 700°C consisted of both anatase and rutile phases. The BET specific surface area of the samples decreased drastically after heat treatment of 700°C because of partial sinterization. SEM analyses indicated that the prepared materials were structured in both nanotubes and nanowires. They were tested as photocatalysts for the selective oxidation of glycerol and 3-pyridinemethanol under UVA irradiation in water at room temperature and ambient pressure. Glyceraldehyde, 1,3-dihydroxyacetone, and formic acid were determined as products in glycerol oxidation, while the products of 3-pyridinemethanol oxidation were 3-pyridinemethanal and vitamin B3. Non-nanotube/nanowire-structured commercial (Degussa P25 and Merck TiO2) photocatalysts were used for the sake of comparison. Low selectivity values towards the products obtained by partial oxidation were determined for glycerol. On the contrary, higher selectivity values towards the products were obtained (total 3-pyridinemethanal and vitamin B3 selectivity up to ca. 90%) for the photocatalytic oxidation of 3-pyridinemethanol. TiO2 photocatalysts must be highly crystalline (calcined at 700°C) for effective oxidation of glycerol, while for the selective oxidation of 3-pyridinemethanol it was not necessary to obtain a high crystallinity, and the optimal heat treatment temperature was 250°C. Glycerol and its oxidation products could more easily desorb from highly crystalline and less hydroxylated surfaces, which would justifies their higher activity. The prepared photocatalysts showed lower activity than Degussa P25, but a greater selectivity towards the products found.
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics
Authors: Zhou Xin , Shi Mingsong , Wang Xin , Xu Dingguo 
Published: May 2022

Using supramolecules for protein function regulation is an effective strategy in chemical biology and drug discovery. However, due to the presence of multiple binding sites on protein surfaces, protein function regulation via selective binding of supramolecules is challenging. Recently, the functions of 14-3-3 proteins, which play an important role in regulating intracellular signaling pathways via protein–protein interactions, have been modulated using a supramolecular tweezer, CLR01. However, the binding mechanisms of the tweezer molecule to 14-3-3 proteins are still unclear, which has hindered the development of novel supramolecules targeting the 14-3-3 proteins. Herein, the binding mechanisms of the tweezer to the lysine residues on 14-3-3σ (an isoform in 14-3-3 protein family) were explored by well-tempered metadynamics. The results indicated that the inclusion complex formed between the protein and supramolecule is affected by both kinetic and thermodynamic factors. In particular, simulations confirmed that K214 could form a strong binding complex with the tweezer; the binding free energy was calculated to be −10.5 kcal·mol−1 with an association barrier height of 3.7 kcal·mol−1. In addition, several other lysine residues on 14-3-3σ were identified as being well-recognized by the tweezer, which agrees with experimental results, although only K214/tweezer was co-crystallized. Additionally, the binding mechanisms of the tweezer to all lysine residues were analyzed by exploring the representative conformations during the formation of the inclusion complex. This could be helpful for the development of new inhibitors based on tweezers with more functions against 14-3-3 proteins via modifications of CLR01. We also believe that the proposed computational strategies can be extended to understand the binding mechanism of multi-binding sites proteins with supramolecules and will, thus, be useful toward drug design.
Emergence of Plasmids Co-Harboring Carbapenem Resistance Genes and tmexCD2-toprJ2 in Sequence Type 11 Carbapenem Resistant Klebsiella pneumoniae Strains
Authors: Li Xi , Wang Weizhong , Jin Xi , Zhang Xiaofan , Zou Xuehan , Ma Qiang , Hu Qingfeng , Huang Haijun , Tu Yuexing 
Published: May 2022

ObjectivesTo characterize two plasmids co-harboring carbapenem resistance genes and tmexCD2-toprJ2 in carbapenem-resistant Klebsiella pneumoniae (CRKP) strains.MethodsTwo clinical CRKP strains were isolated and characterized by antimicrobial susceptibility testing, conjugation assays, whole-genome sequencing, and bioinformatics analysis.ResultsThe two CRKP strains NB4 and NB5 were both resistant to imipenem, meropenem and tigecycline. Whole-genome sequencing revealed that two CRKP strains belonged to the ST11 type and carried multiple resistance genes. The tmexCD2-toprJ2 clusters in both strains were located on the IncFIB(Mar)-like/HI1B-like group of hybrid plasmids, which co-harbored the metallo-β-lactamase gene blaNDM-1. In addition, the co-existence of blaNDM-1 and blaKPC-2 and the presence of tmexCD2-toprJ2 in CRKP strain NB5 was observed.ConclusionsIn this study, tmexCD2-toprJ2 gene clusters were identified in two NDM-1-producing CRKP ST11 strains. These gene clusters will likely spread into clinical high-risk CRKP clones and exacerbate the antimicrobial resistance crisis. In addition, we detected the co-occurrence of blaNDM-1, blaKPC-2 and tmexCD2-toprJ2 in a single strain, which will undoubtedly accelerate the formation of a “superdrug resistant” bacteria. Hence, effective control measures should be implemented to prevent the further dissemination of such organisms in clinical settings.
Predicting the Prognosis of Patients in the Coronary Care Unit: A Novel Multi-Category Machine Learning Model Using XGBoost
Authors: Wang Xingchen , Zhu Tianqi , Xia Minghong , Liu Yu , Wang Yao , Wang Xizhi , Zhuang Lenan , Zhong Danfeng , Zhu Jun , He Hong , Weng Shaoxiang , Zhu Junhui , Lai Dongwu 
Published: May 2022

BackgroundEarly prediction and classification of prognosis is essential for patients in the coronary care unit (CCU). We applied a machine learning (ML) model using the eXtreme Gradient Boosting (XGBoost) algorithm to prognosticate CCU patients and compared XGBoost with traditional classification models.MethodsCCU patients' data were extracted from the MIMIC-III v1.4 clinical database, and divided into four groups based on the time to death: &lt;30 days, 30 days−1 year, 1–5 years, and ≥5 years. Four classification models, including XGBoost, naïve Bayes (NB), logistic regression (LR), and support vector machine (SVM) were constructed using the Python software. These four models were tested and compared for accuracy, F1 score, Matthews correlation coefficient (MCC), and area under the curve (AUC) of the receiver operating characteristic curves. Subsequently, Local Interpretable Model-Agnostic Explanations method was performed to improve XGBoost model interpretability. We also constructed sub-models of each model based on the different categories of death time and compared the differences by decision curve analysis. The optimal model was further analyzed using a clinical impact curve. At last, feature ablation curves of the XGBoost model were conducted to obtain the simplified model.ResultsOverall, 5360 CCU patients were included. Compared to NB, LR, and SVM, the XGBoost model showed better accuracy (0.663, 0.605, 0.632, and 0.622), micro-AUCs (0.873, 0.811, 0.841, and 0.818), and MCC (0.337, 0.317, 0.250, and 0.182). In subgroup analysis, the XGBoost model had a better predictive performance in acute myocardial infarction subgroup. The decision curve and clinical impact curve analyses verified the clinical utility of the XGBoost model for different categories of patients. Finally, we obtained a simplified model with thirty features.ConclusionsFor CCU physicians, the ML technique by XGBoost is a potential predictive tool in patients with different conditions, and it may contribute to improvements in prognosis.
Nicorandil Improves Left Ventricular Myocardial Strain in Patients With Coronary Chronic Total Occlusion
Authors: Chen Shaomin , Ma Chen , Feng Xinheng , Cui Ming 
Published: May 2022

BackgroundNicorandil is recommended as a second-line treatment for stable angina; however, randomized-controlled trials to evaluate the benefit of nicorandil for patients with chronic total occlusion (CTO) are lacking.ObjectiveTo determine whether nicorandil can improve left ventricular (LV) myocardial strain in patients with CTO.MethodsPatients with CTO were included and randomized to the nicorandil group (n = 31) and the control group (n = 30). Nicorandil was given orally at 15 mg/day for 3 months in the nicorandil group. Three-dimensional speckle-tracking echocardiography and the Seattle Angina Questionnaire (SAQ) survey were performed at baseline and at 3 months. The primary study endpoint was the LV global area strain (GAS) at 3 months.ResultsThe nicorandil and the control groups were well-matched at baseline, including the mean GAS and SAQ scores. At 3 months, GAS in the nicorandil group was significantly higher than that in the control group (−23.7 ± 6.3% vs. −20.3 ± 5.6%, respectively; p = 0.033). There were no significant differences in LV global longitudinal strain, global circumferential strain, global radial strain, LV ejection fraction, LV end-diastolic volume, and LV end-systolic volume at 3 months between the two groups. At 3 months, the SAQ scores for angina stability, angina frequency, and treatment satisfaction in the nicorandil group were significantly higher than those in the control group.ConclusionNicorandil treatment can improve GAS and angina symptoms in patients with CTO.Clinical Trial Registrationwww.ClinicalTrials.gov, identifier: NCT05087797.
Longitudinal Associations Between Cumulative Physical Activity and Change in Structure and Function of the Left Side of the Heart: The Tromsø Study 2007–2016
Authors: Heitmann Kim Arne , Welde Boye , Løchen Maja-Lisa , Stylidis Michael , Schirmer Henrik , Morseth Bente 
Published: May 2022

BackgroundCurrent knowledge about the relationship between physical activity (PA) and cardiac remodeling is mainly derived from cross-sectional studies of athletes, and there is a knowledge gap of this association in the general adult and elderly population. Therefore, we aimed to explore the longitudinal association between cumulative PA and change in cardiac structure and function in a general adult and elderly population.MethodsThis longitudinal study includes 594 participants from the sixth (Tromsø6, 2007–08) and seventh (Tromsø7, 2015–16) survey of the Tromsø Study. Cardiac structure and function were assessed by echocardiography at two time points, and PA was self-reported by questionnaire at both time points. PA volume was expressed as cumulative PA (Low, Moderate, and Hard) and the association with left atrial (LA) and left ventricular (LV) structure and function was assessed using ANCOVA.ResultsOverall, LA diameter index (LADi) increased significantly more in Hard compared to Moderate PA (+0.08 cm/m2, 95% CI 0.01–0.15, p = 0.020) from Tromsø6 to Tromsø7. When stratified by sex or age, higher levels of cumulative PA were associated with increased LADi in males and in participants &lt;65 years only. Indexed LV mass (LVMi) increased significantly more in Moderate than in Low PA (+3.9 g/m2.7, 95% CI 0.23–7.57, p = 0.037). When stratified by sex or age, these changes in LVMi and indexed LV diameter (LVDi) were only significant in females. No significant associations were observed between cumulative PA and change in relative wall thickness, E/e' ratio, e' velocity, LV ejection fraction, and LADi/LVDi ratio.ConclusionHigher levels of cumulative PA were associated with increased LADi in males and participants &lt;65 years, and with increased LVMi and LVDi in females. Despite cardiac chamber enlargement, the pump function of the heart did not change with higher levels of PA, and the atrioventricular ratio was unchanged. Our results indicate that cardiac chamber enlargement is a physiological response to PA.
Association Between a Novel Metabolic Score for Insulin Resistance and Mortality in People With Diabetes
Authors: Wang Zhenwei , Xie Jing , Wang Junjie , Feng Wei , Liu Naifeng , Liu Yun 
Published: May 2022

BackgroundGrowing studies have shown that insulin resistance (IR) is associated with poor prognoses among patients with diabetes, whereas the association between IR and mortality has not been determined. Hence we aimed to evaluate the associations between IR and all-cause, cardiovascular diseases (CVDs) and cancer-related mortality in patients with diabetes.MethodsWe enrolled 2,542 participants with diabetes with an average age of 57.12 ± 0.39 years and 52.8% men from the 1999–2014 National Health and Nutrition Examination Survey (NHANES 1999–2014). A novel metabolic score for insulin resistance (METS-IR) was considered as alternative marker of IR. Mortality data were obtained from the National Death Index records and all participants were followed up until December 31, 2015. Cox proportional hazards regression, restricted cubic spline and Kaplan-Meier survival curves were performed to evaluate the associations between METS-IR and all-cause and cause-specific mortality in patients with diabetes.ResultsDuring 17,750 person-years of follow-up [median (months), 95% CI: 90, 87–93], 562 deaths were documented, including 133 CVDs-related deaths and 90 cancer-related deaths. Multivariate Cox regression showed that compared with Quintile 1 (METS-IR ≤ 41), METS-IR in Quintile 2, 3, and 4 was all associated with all-cause mortality (Q2 vs. Q1: HR 0.65, 95% CI 0.49–0.87, P = 0.004; Q3 vs. Q1: HR 0.69, 95% CI 0.50–0.96, P = 0.029; Q4 vs. Q1: HR 0.57, 95% CI 0.36–0.91, P = 0.019; respectively). Restricted cubic spline indicated that METS-IR was non-linearly associated with all-cause and CVDs-related mortality. Threshold effect analyses determined that threshold values of METS-IR for all-cause and CVDs-related mortality were both 33.33. Only METS-IR below the threshold was negatively associated with all-cause and CVDs-related mortality (HR 0.785, 95% CI 0.724–0.850, P &lt; 0.001; HR 0.722, 95% CI 0.654–0.797, P &lt; 0.001; respectively). Sensitivity analyses showed that when excluding participants who died within 1 years of follow-up, the results of threshold effect analyses remained consistent, whereas excluding participants with CVDs, METS-IR below the threshold was only negatively correlated with all-cause mortality. Subgroup analyses indicated that for all-cause mortality, the results were still stable in all subgroups except newly diagnosed diabetes, but for CVDs-related mortality, the association persisted only in participants who were ≤ 65 years, male, White, non-White, already diagnosed diabetes, or uesd oral drugs, insulin, insulin sensitizing drugs.ConclusionMETS-IR was non-linearly associated with all-cause and CVDs-related mortality in patients with diabetes, and METS-IR below the threshold was negatively associated with all-cause and CVDs-related mortality.
A Mixed-Methods Analysis of Mobile ACT Responses From Two Cohorts
Authors: Hoel Sydney , Victory Amanda , Sagorac Gruichich Tijana , Stowe Zachary N. , McInnis Melvin G. , Cochran Amy , Thomas Emily B. K. 
Published: May 2022

BackgroundMobile transdiagnostic therapies offer a solution to the challenges of limited access to psychological care. However, it is unclear if individuals can actively synthesize and adopt concepts and skills via an app without clinician support.AimsThe present study measured comprehension of and engagement with a mobile acceptance and commitment therapy (ACT) intervention in two independent cohorts. Authors hypothesized that participants would recognize that behaviors can be flexible in form and function and respond in an ACT process-aligned manner.MethodsMixed-methods analyses were performed on open-ended responses collected from initial participants (n = 49) in two parallel micro-randomized trials with: 1) first-generation college students (FGCSs) (n = 25) from a four-year public research university and 2) individuals diagnosed with bipolar disorder (BP) (n = 24). Twice each day over six weeks, participants responded to questions about mood and behavior, after which they had a 50-50 chance of receiving an ACT-based intervention. Participants identified current behavior and categorized behavior as values-based or avoidant. Interventions were selected randomly from 84 possible prompts, each targeting one ACT process: engagement with values, openness to internal experiences, or self-awareness. Participants were randomly assigned to either exploratory (10 FGCS, 9 BP) or confirmatory (15 FGCS, 15 BP) groups for analyses. Responses from the exploratory group were used to inductively derive a qualitative coding system. This system was used to code responses in the confirmatory group. Coded confirmatory data were used for final analyses.ResultsOver 50% of participants in both cohorts submitted a non-blank response 100% of the time. For over 50% of participants, intervention responses aligned with the target ACT process for at least 96% of the time (FGCS) and 91% of the time (BP), and current behavior was labeled as values-based 70% (FGCS) and 85% (BP) of the time. Participants labeled similar behaviors flexibly as either values-based or avoidant in different contexts. Dominant themes were needs-based behaviors, interpersonal and family relationships, education, and time as a cost.ConclusionsBoth cohorts were engaged with the app, as demonstrated by responses that aligned with ACT processes. This suggests that participants had some level of understanding that behavior can be flexible in form and function.
The Water Cycle of the Baltic Sea Region From GRACE/GRACE-FO Missions and ERA5 Data
Authors: Boulahia Ahmed Kamel , García-García David , Vigo M. Isabel , Trottini Mario , Sayol Juan-Manuel 
Published: May 2022

The water cycle of the Baltic Sea has been estimated from the Gravity Recovery and Climate Experiment (GRACE) and the GRACE Follow-On satellite time-variable gravity measurements, and precipitation and evaporation from ERA5 atmospheric reanalysis data for the periods 06/2002 to 06/2017 and 06/2018 to 11/2021. On average, the Baltic Sea evaporates 199 ± 3 km3/year, which is overcompensated with 256 ± 6 km3/year of precipitation and 476 ± 17 km3/year of water from land. This surplus of freshwater inflow produces a salty water net outflow from the Baltic Sea of 515 ± 27 km3/year, which increases to 668 ± 32 km3/year when the Kattegat and Skagerrak straits are included. In general, the balance among the fluxes is not reached instantaneously, and all of them present seasonal variability. The Baltic net outflow reaches an annual minimum of 221 ± 79 km3/year in September and a maximum of 814 ± 94 km3/year in May, mainly driven by the freshwater contribution from land. On the interannual scale, the annual mean of the Baltic net outflow can vary up to 470 km3/year from year to year. This variability is not directly related to the North Atlantic Oscillation during wintertime, although the latter is well correlated with net precipitation in both continental drainage basins and the Baltic Sea.