bluuebunny/crossref_metadata_2025_split huggingface dataset:
CuAAC Mediated Synthesis of 2‐HBT Linked Bioactive 1,2,3‐Triazole Hybrids: Investigations through Fluorescence, DNA Binding, Molecular Docking, ADME Predictions and DFT Study
Authors: Nehra Nidhi , Kumar Tittal Ram , Ghule Vikas D. , Kumar Nikhil , Kumar Paul Avijit , Lal Kashmiri , Kumar Ashwini 
Published: January 2021

AbstractA series of three different classes of benzothiazole linked 1,2,3‐triazole hybrid molecules with varying alkyl spacers (ethyl, propyl, and butyl) between 2‐hydroxyphenyl benzothiazoles and 1,2,3‐triazoles are efficiently synthesized under CuAAC condition. All compounds are satisfactorily characterized by FTIR, 1H‐NMR, 13C‐NMR, ESI‐MS data and structures of some compounds were finally supported by single‐crystal X‐ray diffraction data. Most of the synthesized compounds exhibited good to better DNA binding property (0.28×105 M−1 to 2.91×105 M−1) and well drug‐like properties. Some promising compounds showed good agreement to all experimental and theoretical computed properties (fluorescence study, DNA binding, molecular docking, DFT, and ADME Predictions).
Design, Synthesis, Evaluation and Molecular Docking Studies of Novel Triazole Linked 1,4‐Dihydropyridine‐isatin Scaffolds as Potent Anticancer Agents
Authors: Deswal Nidhi , Shrivastava Ankita , Summon Hossain Md. , Gahlyan Parveen , Bawa Rashim , Gupta Rinkoo Devi , Kumar Rakesh 
Published: January 2021

AbstractA series of novel triazole linked isatin‐dihydropyridine hybrids (N1‐N15) have been synthesized and examined for their anti proliferative activity against human cancer cell lines viz. HeLa, Huh‐7, PC‐3, IMR‐32 and MCF‐7. All of the synthesized hybrids have shown moderate to potent cytotoxicity against all the tested cell lines except IMR‐32. Compounds N1, N2 and N13 have displayed an enhanced inhibitory potency against Huh‐7 cell line as compared to the standard drug, doxorubicin. Out of the three, N2 has shown the highest in vitro inhibitory action with IC50 values of 6.73±0.33 μM and 17.94±0.23 μM against Huh‐7 and MCF‐7 cell lines, respectively. The docking studies of these most potent compounds have also been investigated which identified that N2 might be an excellent drug‐like candidate worthy of further pursuit.
Highly Efficient Electrocatalyst for Oxygen Evolution Reaction: DFT Investigation on Transition Metal‐Tetracyanoquinodimethane Monolayer
Authors: Mukherjee Biswanath 
Published: January 2021

AbstractTo search for efficient electrocatalyst towards oxygen evolution reaction (OER) for sustainable energy production, a family of transition metal‐tetracyanoquinodimethane (TM‐TCNQ) (TM=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd)monolayers have been studied by first principle based density functional theory (DFT) computations. The systematic investigations on various TM‐TCNQ structures revealed that Ni‐TCNQ monolayer exhibits best catalytic activity towards OER. At equilibrium potential (1.23 Vvs RHE), the free energy profile of Ni‐TCNQ monolayer for different reaction intermediates is not completely downhill which points out that water could not be oxidized by the photo‐generated holes at that potential. However, at and above 1.71 V, all the OER reaction steps on Ni‐TCNQ surface is found to be thermodynamically downhill, measuring a low onset overpotential, ca. 0.48 V in acidic media (pH=0). The estimated overpotential for other TM‐TCNQ structures are comparatively higher to promote energy‐efficient OER activity. The excellent performance of Ni‐TCNQ monolayer as OER catalyst were explained in terms of volcano plot, scaling diagram, d‐ band centre model, band structure and charge analysis.
Oxidative C(SP2)‐P Formation: Direct Construction of C‐P Bond on Quinoxalines via Aromatic Phosphorous Oxide
Authors: Xiong Yunkui , Zhang Jianye , Qi Liping , Zhang Yu , Wang Tao 
Published: January 2021

AbstractOxidative coupling has been widely used in the construction of C−C, C−N and C−S bond. Nevertheless, the method of oxidative coupling is rarely used to construct C−P bond and has not attracted enough attention. Herein, we found an innovative and simple method to construct C−P bond by oxidative coupling. Through the method, we successfully constructed the C−P bond on quinoxaline, and using this method, a series of quinoxaline derivatives were synthesized in good to excellent yield. Furthermore, the method is also suitable for large‐scale production and may be used to industrial application
Electrochemical Reduction and Oxidation of the Antibiotic Cefoxitin‐Cu2+ Complex and its Analytical Applications
Authors: Alhagri Ibrahim A. , Temerk Yassien M. , Al‐Hazmy Sadeq M. , Alhemiary Nabil A. , Alhakimi Ahmed N. , Hassan Mohammed 
Published: January 2021

AbstractThe interaction of cefoxitin, being a compound of interest for antibiotic research, with Cu2+ resulted in the formation of a 1 : 1 complex. The electrochemical reduction at a hanging mercury drop electrode and oxidation at a renewable pencil graphite electrode of the formed cefoxitin‐Cu2+ complex was investigated using cyclic voltammetry and differential pulse voltammetry in Britton‐Robinson buffers (pH 2–9). For the electrochemical reduction or oxidation of the examined complex, a new well‐defined voltammetric peak was obtained and the features of the surface redox and oxidation peaks were studied. Calculations of the values of stability constant and the change on Gibbs free energy for cefoxitin‐Cu2+ complex suggest that the complexation is a spontaneous process. The sharp peak of the electroreduction and oxidation of the investigated complex associated with an effective interfacial accumulation of this complex facilitates the determination of the antibacterial drug cefoxitin in the bulk and blood serum samples. Cefoxitin was determined by electrochemical reduction and oxidation of the cefoxitin‐Cu2+ complex, with detection limits of 6.94×10−9M and 9.07×10−8M respectively.
Ladybug Inspired Double‐Layered Adhesive with Enhanced Robustness of Surface Roughness
Authors: Yang Xiaochen , Zhong Hongmei , Zhang Peng , Wang Tao , Zhang Yiyuan , Gu Ping , Zhao Yang 
Published: January 2021

AbstractSurface flexibility and structure stability are two design considerations and opposing sides for biologically‐inspired dry adhesives in real world. Here a ladybug inspired adhesive with double‐layered structure is presented to solve this problem. The bottom layer is made of magnetorheological elastomers (MREs) and the top layer is made of polydimethylsiloxane (PDMS) with controllable Young's modulus and thickness. To investigate the adaptability of the double‐layered adhesives to surface roughness, silicon wafers are polished to achieve various surface roughness. The adhesion performance of composite structure is characterized by using a mechanical testing machine with the target Si surfaces. The experiment results indicate double‐layered adhesive shows good surface adaptation and robustness to different surface roughness with approximately 3 N/cm2 adhesion stress. This work shows the adhesion performance of double‐layered dry adhesive considering the real world surface and illustrates that the mechanical properties of the biomimetic adhesives have a significant impact on their adhesion performance.
Polyaniline Encapsulated Amorphous V2O5 Nanowire‐Modified Multi‐Functional Separators for Lithium–Sulfur Batteries
Authors: Chen Kai , Zhang Guodong , Xiao Liangping , Li Pengwei , Li Wanli , Xu Qingchi , Xu Jun 
Published: January 2021

AbstractDesigning multi‐functional separators is one of the effective strategies for achieving high‐performance lithium–sulfur (Li–S) batteries. In this work, polyaniline (PANI) encapsulated amorphous vanadium pentoxide (V2O5) nanowires (general formula V2O5·nH2O and abbreviated as VOH) are synthesized by a facile in situ chemical oxidative polymerization method, and utilized as a basic building block for the preparation of functional interlayers on the commercial polypropylene (PP) separator, generating a VOH@PANI‐PP separator with multi‐functionalities. Compared to the crystalline V2O5, the amorphous V2O5 shows enhanced properties of polysulfide adsorption, catalytic activity, as well as ionic conductivity. Therefore, within the VOH@PANI‐PP separator, the amorphous V2O5 nanowire component contributes to the strong adsorption of polysulfides, the high catalytic activity for polysulfides conversion, and the high ionic conductivity. The PANI component further strengthens the above effects, improves the electrical conductivity, and enhances the flexibility of the modified separator. Benefiting from the synergistic effects, the VOH@PANI‐PP separator effectively suppresses polysulfide shuttling and improves the cycling stability of its composed Li–S batteries. This work provides a new research strategy for the development of efficient separators in rechargeable batteries by judiciously integrating the amorphous metal oxide with a conductive polymer.
Use of maturity method to estimate early age compressive strength of slab in cold weather
Authors: Tekle Biruk Hailu , Al‐Deen Safat , Anwar‐Us‐Saadat Mohammad , Willans Njoud , Zhang Yixia , Lee Chi King 
Published: January 2021

AbstractAccurate estimation of the in situ strength of concrete at early age is very important as it provides the necessary information required to start subsequent construction operations. Overestimation of the strength may cause serious safety hazards and underestimation may lead to unnecessary costly delays. This study investigates the performance of the maturity method in estimating the strength of in situ concrete subjected to cold weather at early age. Instrumented concrete slabs were subjected to cold weather conditions at early ages and their strengths were measured using drilled core samples from the slab. Sensors embedded in the slabs measured the temperature in the concrete which was used to estimate the strength using the maturity method. The measured core strengths at 24 and 72 h after casting are then compared with the estimated strengths using the maturity method and its performance is evaluated. The core strengths are also compared with the strength of standard cylinders cured at the same condition as the slabs. More than 250 cylinders from two slab thicknesses and four batches of concrete were used in the experiments to obtain statistically significant experimental data. The results show that the maturity method performed much better than the standard cylinder strength. On average the standard cylinder strength underestimated the core strength by more than 40% while the maturity method overestimated the strength by less than 10% with a lower variation.
CKM substructure
Authors: Grossman Yuval , Ruderman Joshua T. 
Published: January 2021

Abstract
The CKM matrix is not generic. The Wolfenstein parametrization encodes structure by having one small parameter, λ ≈ 0.22. We pose the question: is there substructure in the CKM matrix that goes beyond the single small parameter of the Wolfenstein parameterization? We find two relations that are approximately satisfied: |Vtd|2 = |Vcb|3 and |Vub|2|Vus| = |Vcb|4. We discuss the statistical significance of these relations and find that they may indicate deeper structure in the CKM matrix. The current precision, however, cannot exclude an $$ \mathcal{O}\left(10\%\right) $$
O

10
%

accident.
Solitons of the midpoint mapping and affine curvature
Authors: Rademacher Christine , Rademacher Hans-Bert 
Published: January 2021

AbstractFor a polygon $$x=(x_j)_{j\in \mathbb {Z}}$$

x
=

(

x
j

)

j
∈
Z

in $$\mathbb {R}^n$$

R

n

we consider the midpoints polygon $$(M(x))_j=\left( x_j+x_{j+1}\right) /2.$$

(
M

(
x
)

)

j

=

x
j

+

x

j
+
1

/
2
.

We call a polygon a soliton of the midpoints mapping M if its midpoints polygon is the image of the polygon under an invertible affine map. We show that a large class of these polygons lie on an orbit of a one-parameter subgroup of the affine group acting on $$\mathbb {R}^n.$$

R

n

.

These smooth curves are also characterized as solutions of the differential equation $$\dot{c}(t)=Bc (t)+d$$

c
˙

(
t
)

=
B
c

(
t
)

+
d

for a matrix B and a vector d. For $$n=2$$

n
=
2

these curves are curves of constant generalized-affine curvature $$k_{ga}=k_{ga}(B)$$

k

ga

=

k

ga

(
B
)

depending on B parametrized by generalized-affine arc length unless they are parametrizations of a parabola, an ellipse, or a hyperbola.
Dissection of closely linked QTLs controlling stigma exsertion rate in rice by substitution mapping
Authors: Tan Quanya , Wang Chengshu , Luan Xin , Zheng Lingjie , Ni Yuerong , Yang Weifeng , Yang Zifeng , Zhu Haitao , Zeng Ruizhen , Liu Guifu , Wang Shaokui , Zhang Guiquan 
Published: January 2021

Abstract
Key message
Through substitution mapping strategy, two pairs of closely linked QTLs controlling stigma exsertion rate were dissected from chromosomes 2 and 3 and the four QTLs were fine mapped.

Abstract
Stigma exsertion rate (SER) is an important trait affecting the outcrossing ability of male sterility lines in hybrid rice. This complex trait was controlled by multiple QTLs and affected by environment condition. Here, we dissected, respectively, two pairs of tightly linked QTLs for SER on chromosomes 2 and 3 by substitution mapping. On chromosome 2, two linkage QTLs, qSER-2a and qSER-2b, were located in the region of 1288.0 kb, and were, respectively, delimited to the intervals of 234.9 kb and 214.3 kb. On chromosome 3, two QTLs, qSER-3a and qSER-3b, were detected in the region of 3575.5 kb and were narrowed down to 319.1 kb and 637.3 kb, respectively. The additive effects of four QTLs ranged from 7.9 to 9.0%. The epistatic effect produced by the interaction of qSER-2a and qSER-2b was much greater than that of qSER-3a and qSER-3b. The open reading frames were identified within the maximum intervals of qSER-2a, qSER-2b and qSER-3a, respectively. These results revealed that there are potential QTL clusters for SER in the two regions of chromosome 2 and chromosome 3. Fine mapping of the QTLs laid a foundation for cloning of the genes of SER.
Deep learning-assisted ultra-fast/low-dose whole-body PET/CT imaging
Authors: Sanaat Amirhossein , Shiri Isaac , Arabi Hossein , Mainta Ismini , Nkoulou René , Zaidi Habib 
Published: January 2021

Abstract
Purpose
Tendency is to moderate the injected activity and/or reduce acquisition time in PET examinations to minimize potential radiation hazards and increase patient comfort. This work aims to assess the performance of regular full-dose (FD) synthesis from fast/low-dose (LD) whole-body (WB) PET images using deep learning techniques.

Methods
Instead of using synthetic LD scans, two separate clinical WB 18F-Fluorodeoxyglucose (18F-FDG) PET/CT studies of 100 patients were acquired: one regular FD (~ 27 min) and one fast or LD (~ 3 min) consisting of 1/8th of the standard acquisition time. A modified cycle-consistent generative adversarial network (CycleGAN) and residual neural network (ResNET) models, denoted as CGAN and RNET, respectively, were implemented to predict FD PET images. The quality of the predicted PET images was assessed by two nuclear medicine physicians. Moreover, the diagnostic quality of the predicted PET images was evaluated using a pass/fail scheme for lesion detectability task. Quantitative analysis using established metrics including standardized uptake value (SUV) bias was performed for the liver, left/right lung, brain, and 400 malignant lesions from the test and evaluation datasets.

Results
CGAN scored 4.92 and 3.88 (out of 5) (adequate to good) for brain and neck + trunk, respectively. The average SUV bias calculated over normal tissues was 3.39 ± 0.71% and − 3.83 ± 1.25% for CGAN and RNET, respectively. Bland-Altman analysis reported the lowest SUV bias (0.01%) and 95% confidence interval of − 0.36, + 0.47 for CGAN compared with the reference FD images for malignant lesions.

Conclusion
CycleGAN is able to synthesize clinical FD WB PET images from LD images with 1/8th of standard injected activity or acquisition time. The predicted FD images present almost similar performance in terms of lesion detectability, qualitative scores, and quantification bias and variance.
Popular Matchings in Complete Graphs
Authors: Cseh Ágnes , Kavitha Telikepalli 
Published: January 2021

AbstractOur input is a complete graph G on n vertices where each vertex has a strict ranking of all other vertices in G. The goal is to construct a matching in G that is popular. A matching M is popular if M does not lose a head-to-head election against any matching $$M'$$

M
′

: here each vertex casts a vote for the matching in $$\{M,M'\}$$

{
M
,

M
′

}

in which it gets a better assignment. Popular matchings need not exist in the given instance G and the popular matching problem is to decide whether one exists or not. The popular matching problem in G is easy to solve for odd n. Surprisingly, the problem becomes $$\texttt {NP}$$
NP
-complete for even n, as we show here. This is one of the few graph theoretic problems efficiently solvable when n has one parity and $$\texttt {NP}$$
NP
-complete when n has the other parity.
Sedentary behaviour in relation to ovarian cancer risk: a systematic review and meta-analysis
Authors: Biller Veronika S. , Leitzmann Michael F. , Sedlmeier Anja M. , Berger Felix F. , Ortmann Olaf , Jochem Carmen 
Published: January 2021

AbstractSedentary behaviour is an emerging risk factor for several site-specific cancers. Ovarian cancers are often detected at late disease stages and the role of sedentary behaviour as a modifiable risk factor potentially contributing to ovarian cancer risk has not been extensively examined. We systematically searched relevant databases from inception to February 2020 for eligible publications dealing with sedentary behaviour in relation to ovarian cancer risk. We conducted a systematic review and meta-analysis, calculating summary relative risks (RR) and 95% confidence intervals (CI) using a random-effects model. We calculated the E-Value, a sensitivity analysis for unmeasured confounding. We tested for publication bias and heterogeneity. Seven studies (three prospective cohort studies and four case–control studies) including 2060 ovarian cancer cases were analysed. Comparing highest versus lowest levels of sedentary behaviour, the data indicated a statistically significant increase in the risk of ovarian cancer in relation to prolonged sitting time (RR = 1.29, 95% CI = 1.07–1.57). Sub-analyses of prospective cohort studies (RR = 1.33, 95% CI = 0.92–1.93) and case–control studies (RR = 1.28, 95% CI = 0.98–1.68) showed statistically non-significant results. Sensitivity analysis showed that an unmeasured confounder would need to be related to sedentary behaviour and ovarian cancer with a RR of 1.90 to fully explain away the observed RR of 1.29. Our analyses showed a statistically significant positive association between sedentary behaviour and ovarian cancer risk.
Gender specific excess mortality in Italy during the COVID-19 pandemic accounting for age
Authors: Gianicolo Emilio A. L. , Russo Antonello , Büchler Britta , Taylor Katherine , Stang Andreas , Blettner Maria 
Published: January 2021

AbstractSince the beginning of the COVID-19 pandemic, data have been accumulated to examine excess mortality in the first half of 2020. Mortality in the preceding year or years is used to calculate the expected number of deaths, which is then compared with the actual number of deaths in 2020. We calculated weekly age- and sex-specific mortality rates for 93.1% of the Italian municipalities for the years 2015–2019 and for the first 26 weeks in 2020. We assumed the mortality experience during 2015–2019 as the reference period to calculate standardised mortality ratios. Furthermore, in order to compare the mortality experience of males and females, we calculated sex- and age- specific weekly direct standardised mortality rates and differences between the observed and expected number of deaths. We observed considerable changes in the demographics in the Italian population between the years 2015 and 2020, particularly among people 60 years and older and among males.
The population is aging and the proportion of elderly males has increased, which was not reflected adequately in previous estimates of excess mortality. Standardized excess mortality results show that in Italy between the 8th and 26th weeks in 2020, there were 33,035 excess deaths, which is only 643 fewer deaths than the official COVID-19 death toll for this time period. A comparative increase in the mortality rates was observed in March among both sexes, but particularly for males. Comparisons with recently published data show considerably higher excess deaths, but these data were either not covering the complete country or did not account for age and sex. Neglecting the demographic changes in a region, even over a short time span, can result in biased estimates.
Weighing in on heart failure: the potential impact of bariatric surgery
Authors: Datta Tanuka , Lee Andrew J. , Cain Rachel , McCarey Melissa , Whellan David J. 
Published: January 2021

AbstractObesity is a growing worldwide epidemic with significant economic burden that carries with it impacts on every physiologic system including the cardiovascular system. Specifically, the risk of heart failure has been shown to increase dramatically in obese individuals. The purpose of this review is to provide background on the individual burdens of heart failure and obesity, followed by exploring proposed physiologic mechanisms that interconnect these conditions, and furthermore introduce treatment strategies for weight loss focusing on bariatric surgery. Review of the existing literature on patients with obesity and heart failure who have undergone bariatric surgery is presented, compared, and contrasted.
Distributionally restricted items
Authors: Lin Jing , Weerman Fred , Zeijlstra Hedde 
Published: January 2021

AbstractThis paper explores the learnability of English indefiniteany, Dutch modal verbhoeven, and Mandarin Chinese (WH-)indefinite/pronounshenme. These three expressions, belonging to different syntactic categories in different languages, have been referred to as Negative Polarity Items (NPIs) in the literature, as they are all restricted to contexts that in some sense count as negative although there are differences in the types of semantic environment that may license them. By investigating the distribution of these three expressions in both child and child-directed speech recorded in the CHILDES database (MacWhinney 2009), this paper argues that children in their acquisition of these NPIs employ the same conservative widening learning strategy (Berwick and Weinberg 1986; Manzini and Wexler 1987), which prevents them from overgeneration. A two-stage acquisition process is detected for each of the three NPIs. However, distinct learning pathways are found, which we take as evidence indicating different underlying analyses of these expressions at different stages in child language. Taking into consideration the input characteristics, the distributional patterns of the three expressions in adult grammar, and the children’s lexical development, we hypothesize what the analyses ofany,hoeven, andshenmeat different acquisition stages look like. This provides us with a different view of the nature, or the reason underlying the restricted distribution of these expressions in adult language.