bluuebunny/crossref_metadata_2025_split huggingface dataset:
Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds
Authors: Sultana Nargis , Sarfraz Muhammad , Akram Sidra , Rashid Umer , Naqvi Syed Ali Raza , Tariq Muhammad I. , Zia Khalid Mahmood , Janjua Muhammad Ramzan Saeed Ashraf 
Published: January 2023

AbstractIn a previous report, we have already synthesized dinitro and dibromo derivatives of 2,2‐disubstituted‐quinazolin‐4(1H)‐one by a facile method. In order to give insight to our experimental results, we herein report on the theoretical investigations of reactivity of synthesized quinazolinone toward bromination and nitration by using density functional theory (DFT) calculations. The optimized molecular geometries of these compounds by using the B3LYP/6–31G(d, p) method have been compared with their X‐ray structures, which are in good agreement. The correlation between the experimental and computational geometrical data is above 90% and root mean square deviation (RMSD) is low ranging from 0.04% to 0.9% except N1‐H1 and N2‐H2 bond where RMSD goes to 1% due to hydrogen bonding between N1‐H1 …..O1 = C1 and N2‐H2 … .O1 = C1. The Mullikan charge distributions at the different atomic sites have been computed and nucleophilic site are guessed by molecular electrostatic potential (MEP) map. In addition, frontier molecular orbitals of these compounds were discussed at the same level of theory, confirming the nucleophilic sites at position 6 and 8 of 4‐quinazolinone.
Controlled modulation of the dynamics of the Deinococcus grandisDps N‐terminal tails by divalent metals
Authors: Guerra João P. L. , Blanchet Clement E. , Vieira Bruno J. C. , Waerenborgh João C. , Jones Nykola C. , Hoffmann Søren Vrønning , Pereira Alice S. , Tavares Pedro 
Published: January 2023

AbstractDNA‐binding proteins from starved cells (Dps) are small multifunctional nanocages expressed by prokaryotes in acute oxidative stress conditions or during the starvation‐induced stationary phase, as a bacterial defense mechanism. Dps proteins protect bacterial DNA from damage by either direct binding or by removing precursors of reactive oxygen species from solution. The DNA‐binding properties of most Dps proteins studied so far are related to their unordered, flexible, N‐ and C‐terminal extensions. In a previous work, we revealed that the N‐terminal tails of Deinoccocus grandis Dps shift from an extended to a compact conformation depending on the ionic strength of the buffer and detected a novel high‐spin ferrous iron center in the proximal ends of those tails. In this work, we further explore the conformational dynamics of the protein by probing the effect of divalent metals binding to the tail by comparing the metal‐binding properties of the wild‐type protein with a binding site‐impaired D34A variant using size exclusion chromatography, dynamic light scattering, synchrotron radiation circular dichroism, and small‐angle X‐ray scattering. The N‐terminal ferrous species was also characterized by Mössbauer spectroscopy. The results herein presented reveal that the conformation of the N‐terminal tails is altered upon metal binding in a gradual, reversible, and specific manner. These observations may point towards the existence of a regulatory process for the DNA‐binding properties of Dps proteins through metal binding to their N‐ and/or C‐terminal extensions.
A high‐impact meso‐beta vortex in the Adriatic Sea
Authors: Miglietta Mario Marcello , Buscemi Federico , Dafis Stavros , Papa Alvise , Tiesi Alessandro , Conte Dario , Davolio Silvio , Flaounas Emmanouil , Levizzani Vincenzo , Rotunno Richard 
Published: January 2023

AbstractOn the evening of November 12, 2019, an exceptional high tide – the second‐highest in the ranking since sea‐level data have been recorded – hit the city of Venice in northern Italy and its entire lagoon, damaging a large part of its historical center. A small warm‐core mesoscale cyclone, which formed in the central Adriatic Sea and intensified during its northwestward movement toward the Venice lagoon, was responsible for the event. The cyclone was preceded by intense northeasterlies (Bora) in the northern Adriatic, which turned to southeasterlies (Sirocco) and then southwesterlies after its passage. Simulations with different initialization times were carried out with the Weather Research and Forecasting (WRF) model. Simulation results show a strong sensitivity to the initial conditions, since the track (and strength) of the cyclone was determined by the exact position of an upper‐level potential vorticity (PV) streamer. The factors responsible for the cyclone development and its characteristics are also investigated. The pre‐existence of positive low‐level cyclonic vorticity, associated with the convergence of the Sirocco and Bora winds in the central Adriatic, made the environment favorable for cyclone development. Also, the interaction between the upper‐level PV anomaly and the low‐level baroclinicity, created by the advection of warm, humid air associated with the Sirocco, was responsible for the cyclone's intensification, in a manner similar to a transitory (stable) baroclinic interaction at small horizontal scales. Sensitivity experiments reveal that convection, latent heat release and sea‐surface fluxes did not play a significant role, indicating that this cyclone did not show tropical‐like characteristics, notwithstanding its low‐level warm core. Thus, the warm‐core feature appears mainly as a characteristic of the environment in which the cyclone developed rather than a consequence of diabatic processes. Lastly, the cyclone does not fall into any of the existing categories for Adriatic cyclones.
Introducing randomness into univariate control chart sampling strategies for enhancing security against cyber‐physical attacks in production systems
Authors: Elhabashy Ahmad E. , Wells Lee J. , Camelio Jaime A. 
Published: January 2023

AbstractWith recent technological advancements, production systems have become more susceptible to cyber‐physical attacks. Such attacks can be intelligently designed to both alter product dimensions and avoid detection by current Quality Control (QC) tools. The objective of this work is to assess the performance of random sampling strategies for control charting in detecting cyber‐physical attacks. More specifically, the methodology adopts traditional random sampling approaches used for inspection and applies them to univariate control charts. Different random sampling strategies are discussed and their performances under varying attack scenarios are evaluated. In addition, new control chart performance metrics were developed for a more in‐depth analysis, to guide practitioners in assessing how well these control charts increase their robustness to cyber‐physical attacks.
Adverse effect of lactobacilli‐depauperate cervicovaginal microbiota on pregnancy outcomes in women undergoing frozen–thawed embryo transfer
Authors: Tsai Hsiao‐Wen , Tsui Kuan‐Hao , Chiu Yu‐Che , Wang Liang‐Chun 
Published: January 2023

AbstractPurposeThe cervicovaginal microbiota is essential for maintaining the health of the female reproductive tract. However, whether cervicovaginal microbiota status prior to frozen embryo transfer (FET) associates with pregnancy outcomes is largely unexplored.MethodsCervical mucus from 29 women who had undergone FET was collected. Microbial composition was analyzed using 16 S rRNA gene sequence to assess the correlation to the pregnancy outcomes.ResultsCST‐categorized Lactobacillus was the most dominant (41.71%) in the pregnant group, while CST‐IV‐based and BV‐related Gardnerella (34.96%) prevailed in the non‐pregnant group. The average abundance of Gardnerella compared non‐pregnant to pregnant women was the highest (34.96% vs. 4.22%, p = 0.0015) among other CST‐IV indicator bacteria. Multivariate analysis revealed that CST‐IV‐related bacteria have a significantly adverse effect on ongoing pregnancy outcomes (odds ratio, 0.083; 95% confidence index, 0.012–0.589, p = 0.013*).ConclusionsThe study found that the CST‐IV microbiota, with significantly increasing Gardnerella and the loss of Lactobacilli as the dominant bacteria, can potentially contribute to pregnancy failure. Therefore, dysbiotic microbiota may be a risk factor in women undergoing FET. Assessing the health of the cervicovaginal microbiota prior to FET would enable couples to make a more thoughtful decision on the timing and might improve pregnancy outcomes.
Donor insemination for heterosexual couples: A practice in transition
Authors: Kuji Naoaki , Daniels Ken 
Published: January 2023

AbstractDonor insemination (DI) has long been the treatment of choice for severe male infertility among heterosexual couples. Since disclosing when offspring become adults provokes serious emotional issues, counselors are recommending early disclosure about the treatment. Furthermore, several countries have changed their policies on nonanonymous sperm donation, concerning the strong demand of donor information from the offspring. There is a need for more research in psychosocial areas concerning DI treatment: especially to look at parents' roles (especially for infertile father) and their attitudes toward the need to use a donor to build their family.
The effects of probiotic and phytase on growth performance, biochemical parameters and antioxidant capacity in broiler chickens
Authors: Derakhshan Masoud , Ghasemian Seyedeh Ommolbanin , Gholami‐Ahangaran Majid 
Published: January 2023

AbstractBackgroundProbiotics and phytase are commonly used as dietary supplements in poultry diets. Phytase is involved in the release of phosphorus in plant grain ingredient of poultry feed, while probiotics provide beneficial organisms to the gastrointestinal tract.ObjectiveThe present study was performed to evaluate the effect of both commercial probiotic and phytase on chicken performance and biochemical indices.MethodsA total of 300 chicks were divided into 4 groups that fed the basal diet, diet containing probiotic (Protexin®), Phytase (Meriphyze 5000®), and probiotic plus phytase all over the growing period. The growth indices were measured weekly, analysed at the 21 and 42 days of age. At 42 days of age, blood samples were collected from all chickens. The concentration of liver enzymes, lipid profiles and antioxidant status were measured in blood samples.ResultsThe results showed that the weight gain and feed intake were significantly higher in chickens received phytase alone or phytase in combination with probiotic. The feed conversion ratio (FCR) significantly lower in all supplemented chickens in comparison with control chickens (p < 0.05). Although the addition of probiotic or phytase to chicken diet showed an extent variation in biochemical and antioxidant indices, the addition of phytase plus probiotic showed a significantly increase of blood total protein (TP), albumin (Alb), glutathione peroxidase (GPx), super oxide dismutase (SOD), catalysis (CAT) and total antioxidant capacity (TAC) level, while decrease triglyceride (TG), cholesterol (CHL), aspartate transferase (AST), alanine aminotransferase (ALT) and alkaline phosphatase (ALP) and malondialdehyde (MDA) in comparison to control chickens. The supplementation of chicken diet with probiotic, phytase or probiotic plus phytase did not effect on low‐density lipoprotein (LDL) and high‐density lipoprotein (HDL).ConclusionsThe simultaneous supplementation of probiotics and phytases seems to have a positive effect on growth indices in broilers, but they can cause changes in the serum biochemical profile, which sometimes lead to interference and do not always act synergistically.
Virtual reality relaxation for people with mental health conditions: a systematic review
Authors: Riches Simon , Jeyarajaguru Priyanga , Taylor Lawson , Fialho Carolina , Little Jordan , Ahmed Lava , O’Brien Aileen , van Driel Catheleine , Veling Wim , Valmaggia Lucia 
Published: January 2023

Abstract
Purpose
Vulnerability to stress is linked to poor mental health. Stress management interventions for people with mental health conditions are numerous but they are difficult to implement and have limited effectiveness in this population. Virtual reality (VR) relaxation is an innovative intervention that aims to reduce stress. This review aimed to synthesize evidence of VR relaxation for people with mental health conditions (PROSPERO 269405).

Methods
Embase, Medline, PsycInfo, and Web of Science were searched until 17th September 2021. The review was carried out according to Preferred Reporting Items for Systematic Reviews and Meta-Analyses. The Effective Public Health Practice Project (EPHPP) tool assessed methodological quality of studies.

Results
Searching identified 4550 studies. Eighteen studies (N = 848) were included in the review. Studies were published between 2008 and 2021. Eleven were conducted in Europe. Thirteen studies were controlled trials. Participants were mostly working-age adult outpatients experiencing anxiety or stress-related conditions. Other conditions included eating disorders, depression, bipolar disorder, and psychosis. Five studies tested inpatients. All studies used a range of nature-based virtual environments, such as forests, islands, mountains, lakes, waterfalls, and most commonly, beaches to promote relaxation. Studies provided evidence of the feasibility, acceptability, and short-term effectiveness of VR relaxation to increase relaxation and reduce stress. EPHPP ratings were ‘strong’ (N = 11), ‘moderate’ (N = 4), and ‘weak’ (N = 3).

Conclusions
VR relaxation has potential as a low-intensity intervention to promote relaxation and reduce stress for adults with mental health conditions, especially anxiety and stress-related problems. Further research is warranted on this promising intervention.
Decreased nerve conduction velocity may be a predictor of fingertip dexterity and subjective complaints
Authors: Fukumoto Yuki , Wakisaka Takuya , Misawa Koichi , Hibi Masanobu , Suzuki Toshiaki 
Published: January 2023

AbstractWe examined the causes of decreased fingertip dexterity in elderly individuals with an aim to improve their quality of life by improving their activities of daily living. We calculated nerve conduction velocity, absolute error during force adjustment tasks, and fingertip dexterity test scores for 30 young (21–34 years old) and 30 elderly (60–74 years old) participants to identify age-related changes. We also assessed subjective complaints of pain, motor function, and numbness. Motor nerve (young: 55.8 ± 3.7 m/s; elderly: 52.2 ± 5.0 m/s) and sensory nerve (young: 59.4 ± 3.4 m/s; elderly: 55.5 ± 5.3 m/s) conduction velocities decreased in an age-dependent manner. Moreover, the decrease of motor nerve conduction velocity was associated with decreased fingertip dexterity (objective index), while the decrease of sensory nerve conduction velocity was associated with subjective complaints of pain and motor function (subjective index).
Acquired CFTR dysfunction and dense distribution of ionocytes in nasal mucosa of children with CRS
Authors: Han Yang , Jia Chao , Wang Tieshan , Wang Pengpeng , Liu Wenjing , Qin Yu , Cai Siyu , Yang Xiaojian , Zhang Wei , Liu Yuwei , Xiao Xiao , He Lejian , Ge Wentong , Ni Xin 
Published: January 2023

Abstract
Background
Ionocytes are rare cells in airway epithelium characterized by a high expression of CFTR.

Objectives
To investigate the morphology and distribution of ionocytes and the function of CFTR in the nasal mucosal epithelium of children.

Methods
The exfoliated cells of nasal mucosa from 101 children were detected using flow cytometry to analyze the number of ionocytes and CFTR and the difference of CFTR function. Nasal mucosa and polyps were collected from 10 children with CRSwNP. The RNAscope of FOXI1 and CFTR was detected in pathological paraffin sections. The expression and distribution of ionocytes and CFTR in nasal mucosa and polyp epithelium were observed.

Results
In CRS patients, the number of ionocytes in the nasal epithelium was lower and the number of ionocytes that did not express CFTR was higher, and the function of CFTR was also decreased. The expression of CFTR in the nasal mucosa of CRS showed the characteristics of local dense distribution and increased as the inflammation expanded. The ionocytes were “tadpole-shaped” in the epithelium and gathered in the area of high CFTR expression, the intracellular CFTR was expanded in clusters. Ionocytes that did not express CFTR was more common in the nasal polyps.

Conclusions
The number of ionocytes and the function of CFTR in nasal mucosa of CRS patients decreased. With the expansion of inflammation, CFTR and ionocytes showed more obvious dense distribution. Some ionocytes lost the expression of CFTR and did not show the "tadpole" shape, which may be related to the occurrence of polyps.
Is only-child status associated with a higher blood pressure in adolescence? An observational study
Authors: Pantke Pauline Marie , Herrmann-Lingen Christoph , Rothenberger Aribert , Poustka Luise , Meyer Thomas 
Published: January 2023

AbstractGrowing up with siblings may affect quality of life as well as hemodynamic parameters including blood pressure. Using weighted data from the nationwide and representative German KiGGs study, we assessed the relationship between only-child status, birth order, and arterial blood pressure in a cohort of 7311 adolescents aged between 11 and 17 years. Our data showed that only-children had the highest mean arterial blood pressure (87.3 ± 8.4 mmHg) as compared to first-born (86.3 ± 8.0), middle-born (86.4 ± 8.7), and youngest-born siblings (86.6 ± 8.2; p = 0.012). The two groups of only-children and first-borns differed significantly with respect to their age- and sex-specific, z-scored data for systolic (p = 0.047), diastolic (p = 0.012), and mean arterial blood pressure (p = 0.005). Linear regression models with blood pressure recordings as dependent variable adjusted to age, migration background, and age- and sex-specific z-scores of body-mass index confirmed that only-child status was an independent predictor of a higher diastolic blood pressure (p = 0.037). A similar result was observed for mean arterial blood pressure (p = 0.033), whereas systolic blood pressure was not associated with only-children status (p = 0.258). Conclusion: In summary, we found a significant and positive relationship between only-child status and blood pressure, with the highest recordings in only-children and the lowest in first-borns. Models adjusted for relevant clinical confounders demonstrated slightly higher blood pressure in only-children compared to first-borns, who are both in an alpha birth order. Although these blood pressure differences were statistically significant, they have limited, if any, clinical meaning in this age group.

What is Known:• In children and adults, blood pressure is significantly higher in only-children compared to children with siblings. However, it is unclear whether there are also similar blood pressure differences in adolescents and between only-children and first-borns.

What is New:• Among adolescents in the alpha birth order, growing up as an only-child is associated with significantly higher mean blood pressure than among first-borns living with younger siblings.
On Double Hölder regularity of the hydrodynamic pressure in bounded domains
Authors: De Rosa Luigi , Latocca Mickaël , Stefani Giorgio 
Published: January 2023

AbstractWe prove that the hydrodynamic pressure p associated to the velocity $$u\in C^\theta (\Omega )$$

u
∈

C
θ

(
Ω
)

, $$\theta \in (0,1)$$

θ
∈
(
0
,
1
)

, of an inviscid incompressible fluid in a bounded and simply connected domain $$\Omega \subset {\mathbb {R}}^d$$

Ω
⊂

R

d

with $$C^{2+}$$

C

2
+

boundary satisfies $$p\in C^{\theta }(\Omega )$$

p
∈

C
θ

(
Ω
)

for $$\theta \le \frac{1}{2}$$

θ
≤

1
2

and $$p\in C^{1,2\theta -1}(\Omega )$$

p
∈

C

1
,
2
θ
-
1

(
Ω
)

for $$\theta >\frac{1}{2}$$

θ
>

1
2

. Moreover, when $$\partial \Omega \in C^{3+}$$

∂
Ω
∈

C

3
+

, we prove that an almost double Hölder regularity $$p\in C^{2\theta -}(\Omega )$$

p
∈

C

2
θ
-

(
Ω
)

holds even for $$\theta <\frac{1}{2}$$

θ
<

1
2

. This extends and improves the recent result of Bardos and Titi (Philos Trans R Soc A, 2022) obtained in the planar case to every dimension $$d\ge 2$$

d
≥
2

and it also doubles the pressure regularity. Differently from Bardos and Titi (2022), we do not introduce a new boundary condition for the pressure, but instead work with the natural one. In the boundary-free case of the d-dimensional torus, we show that the double regularity of the pressure can be actually achieved under the weaker assumption that the divergence of the velocity is sufficiently regular, thus not necessarily zero.
Cathode materials for lithium-sulfur battery: a review
Authors: Mori Ryohei 
Published: January 2023

AbstractLithium-sulfur batteries (LSBs) are considered to be one of the most promising candidates for becoming the post-lithium-ion battery technology, which would require a high level of energy density across a variety of applications. An increasing amount of research has been conducted on LSBs over the past decade to develop fundamental understanding, modelling, and application-based control. In this study, the advantages and disadvantages of LSB technology are discussed from a fundamental perspective. Then, the focus shifts to intermediate lithium polysulfide adsorption capacity and the challenges involved in improving LSBs by using alternative materials besides carbon for cathode construction. Attempted alternative materials include metal oxides, metal carbides, metal nitrides, MXenes, graphene, quantum dots, and metal organic frameworks. One critical issue is that polar material should be more favorable than non-polar carbonaceous materials in the aspect of intermediate lithium polysulfide species adsorption and suppress shuttle effect. It will be also presented that by preparing cathode with suitable materials and morphological structure, high-performance LSB can be obtained.
Graphical abstract