bluuebunny/crossref_metadata_2025 huggingface dataset:
A thermoelectric materials database auto-generated from the scientific literature using ChemDataExtractor
Authors: Sierepeklis Odysseas , Cole Jacqueline M.
Published: October 2022

An auto-generated thermoelectric-materials database is presented, containing 22,805 data records, automatically generated from the scientific literature, spanning 10,641 unique extracted chemical names. Each record contains a chemical entity and one of the seminal thermoelectric properties: thermoelectric figure of merit, ZT; thermal conductivity, κ; Seebeck coefficient, S; electrical conductivity, σ; power factor, PF; each linked to their corresponding recorded temperature, T. The database was auto-generated using the automatic sentence-parsing capabilities of the chemistry-aware, natural language processing toolkit, ChemDataExtractor 2.0, adapted for application in the thermoelectric-materials domain, following a rule-based sentence-simplification step. Data were mined from the text of 60,843 scientific papers that were sourced from three scientific publishers: Elsevier, the Royal Society of Chemistry, and Springer. To the best of our knowledge, this is the first automatically-generated database of thermoelectric materials and their properties from existing literature. The database was evaluated to have a precision of 82.25% and has been made publicly available to facilitate the application of data science in the thermoelectric-materials domain, for analysis, design, and prediction.
Understanding the associations between maternal high-risk fertility behaviour and child nutrition levels in India: evidence from the National Family Health Survey 2015–2016
Authors: Das Milan , Jana Arup , Muhammad T.
Published: October 2022

Anthropometric markers are the most important aspect of a child’s health assessment. Using large-scale nationally representative data from the National Family Health Survey (NFHS-4), 2015–2016, this study aimed to investigate the relationship between children born to women with high-risk fertility behaviours and children’s health outcomes. The sample consisted of 2,55,726 children of currently married women aged 15–49 years in India. The key explanatory variable, high-risk fertility behaviour was defined by women’s age at birth (below 18 or above 34 years), birth interval (less than 24 months), and higher birth orders (four and above). The key outcome variables for assessing child health outcomes were stunting, wasting, and underweight in children aged 0–59 months. We used descriptive statistics, Pearson’s chi-square test and logistic regression models to analyse the objectives. Approximately 33% of children were born with any single high-risk condition in the last 5 years in India. The bivariate analysis showed that all three components of child health, stunting, wasting, and underweight, were higher among children born to women with high-risk fertility behaviour. The findings from the multivariable analysis suggest that children born with a high risk fertility behaviour were suffering from stunting (AOR = 1.30; 95% CI 1.27–1.33) and underweight (AOR = 1.23; 95% CI 1.20–1.27). In addition, children born to women of multiple high-risk categories had higher odds of stunting (AOR = 1.53; 95% CI 1.46–1.59) and underweight (AOR = 1.38; 95% CI 1.32–1.44) as compared to children born to women with no risk. Our findings highlight an urgent need for effective legislation to prevent child marriage that would be helpful in increasing the maternal age at birth. The government should also focus on the interventions in health education and improvement of reproductive healthcare to promote optimal birth spacing.
Cation hydration by confined water and framework-atoms have crucial role on thermodynamics of clay swell﻿ing
Authors: Adapa Sai , Malani Ateeque
Published: October 2022

The swelling capacity and stability of clay play a crucial role in various areas ranging from cosmetics to oil extraction; hence change in their swelling behaviour after cation exchange with the surrounding medium is important for their efficient utilisation. Here we focus on understanding the role of different hydration properties of cation on the thermodynamics of clay swelling by water adsorption. We have used mica as the reference clay, Na$$^+$$

+

, Li$$^+$$

+

, and H$$^+$$

+

ions as the interstitial cations, and performed grand canonical Monte Carlo simulations of water adsorption in mica pores (of widths $$d = 4-40$$

d
=
4
-
40

Å). The disjoining pressure ($$\Pi$$
Π
), swelling free energy ($$\Delta \Omega ^{ex}$$

Δ

Ω

ex

), and several structural properties of confined water and ions were calculated to perform a thermodynamic analysis of the system. We expected higher water density in H-mica pores ($$\rho_{ \hbox{H}}$$

ρ
H

) due to the smaller size of $$\hbox {H}^+$$

H
+

ions having higher hydration energy. However, the counter-intuitive trend of $$\rho _{\hbox{Li}}> \rho _{\hbox{Na}} > \rho_b$$

ρ
Li

>

ρ
Na

>

ρ
b

(bulk density) $$> \rho_{\hbox{H}}$$

>

ρ
H

was observed due to adsorption energy, where the interaction of water with mica framework atoms was also found to be significant. All three mica systems exhibited oscillatory behaviour in the $$\Pi$$
Π
and $$\Delta \Omega ^{ex}$$

Δ

Ω

ex

profiles, diminishing to zero for $$d \ge 11$$

d
≥
11

Å. The $$\Delta \Omega ^{ex}$$

Δ

Ω

ex

for Na-mica is characterised by global minima at $$d=6 {\hbox {\AA}}$$

d
=
6
Å

  corresponding to crystalline swelling with significant and multiple barriers for crystalline swelling to osmotic swelling ($$d > 12$$

d
>
12

Å). A shift in the location of global minima of $$\Delta \Omega ^{ex}$$

Δ

Ω

ex

towards the higher d values and $$\Delta \Omega ^{ex}$$

Δ

Ω

ex

becoming more repulsive is observed in the increasing order of hydration energy of $$\hbox {Na}^+$$

Na
+

, $$\hbox {Li}^+$$

Li
+

, and $$\hbox {H}^+$$

H
+

ions. The $$\Delta \Omega ^{ex} > 0$$

Δ

Ω

ex

>
0

for all d in the H-mica system thus favours osmotic swelling. We found that the Na$$^+$$

+

ions hydrate more surface oxygens, act as anchors, and hold the mica pore together (at smaller d), by sharing hydrating water with ions of the opposite side, forming an electrostatically connected mica-Na-water-Na-mica bridge. The Li$$^+$$

+

ions do hydrate surface oxygen atoms, albeit in lesser numbers, and sharing of hydration shell with nearby Li$$^+$$

+

ions is also minimum. Hydration by surface atoms and water sharing, both, are minimum in the H$$^+$$

+

ion case, as they are mostly present in the center of the pore as diffusive ions, thus exerting a consistent osmotic pressure on the mica frameworks, favouring swelling.
EphrinA4 mimetic peptide impairs fear conditioning memory reconsolidation in lateral amygdala
Authors: Mana Ron , Ilovich Or , Dines Monica , Lamprecht Raphael
Published: October 2022

Fear memory may undergo a process after memory reactivation called reconsolidation. To examine the roles of ephrinA4 in fear memory reconsolidation an inhibitory ephrinA4 mimetic peptide (pep-ephrinA4), that targets the EphA binding site and inhibits EphA activation, was used. Pep-ephrinA4 was microinjected into the lateral amygdala (LA) of fear-conditioned rats 24 h after training and 30 min before tone CS memory retrieval. Memory retrieval was unaffected by pep-ephrinA4. However, the animals were impaired in fear memory tested 1 h or 24 h afterward when compared to controls. Fear-conditioned animals injected with pep-ephrinA4 into LA immediately after long-term memory retrieval were unaffected when tested 24 h afterward. Microinjection into LA of a peptide originated from an ephrinA4 site that does not interact with EphA did not affect fear memory reconsolidation. Rats that were administrated with pep-ephrinA4 systemically 24 h after fear conditioning and 30 min before CS memory retrieval were impaired in long-term fear conditioning memory tested 24 h afterward when compared to the control peptide. These results show that ephrinA4 binding sites are needed for long-term fear memory reconsolidation in LA and may serve as a target for the treatment of fear-related disorders by blocking reconsolidation.
Lignin, an active component in the corn silk water extract, inhibits glycation
Authors: Sano Aiko , Inoue Yutaka , Suzuki Ryuichiro
Published: October 2022

The formation of advanced glycation end products is associated with aging and diabetic complications such as neuropathy, retinopathy, and nephropathy. Thus, the suppression of AGEs formation could prevent and/or treat their related disorders. Corn silk is used as a traditional medicine for the prevention of diabetic complications and treatment of edema in Japan and China. Previous studies revealed the anti-glycation activity of flavonoids in the methanolic extract of corn silk. The anti-glycation activity of the corn silk water extract was higher than that of the methanolic extract; however, the active components of the water extract remained unidentified. The purpose of this study is to make clear the components showing anti-glycation activity in the corn silk water extract and elucidated their structural characteristics. The evaluation of anti-glycation activity was carried out by enzyme-linked immunosorbent assay to detect glycated bovine serum albumin. Remarkable anti-glycation activity was observed in the > 3 kDa fraction. Reversed-phase HPLC analysis of this fraction showed broad peaks characteristic of high-molecular-weight polyphenols. Decomposition reactions did not provide evidence of condensed or acid-hydrolyzable tannins. Therefore, polyphenols contained in the corn silk water extract were considered to be lignin-carbohydrate complex. The 1H- and 13C-nuclear magnetic resonance (NMR) and Fourier transform infrared (FT-IR) spectroscopy spectra of the > 3 kDa fraction were in agreement with the values reported for lignin. Consequently, we concluded that lignin-carbohydrate complex is one of the active components against glycation in the corn silk water extract.
Singleplex, multiplex and pooled sample real-time RT-PCR assays for detection of SARS-CoV-2 in an occupational medicine setting
Authors: Butler Kimberly S. , Carson Bryan D. , Podlevsky Joshua D. , Mayes Cathryn M. , Rowland Jessica M. , Campbell DeAnna , Ricken J. Bryce , Wudiri George ,   The SNL COVID Dx Assay Team, Cahill Jesse , Hayes Dulce , Hogancamp Tessily N. , Maes Danae M. , Martinez Daniella V. , Peretti Amanda S. , Roberson Stephenie A. , Ruffing Anne M. , Huggins Leslie M. , Settecerri Taylor , Smallwood Chuck R. , Tezak Matthew S. , Winona Linda , Ye Dongmei , Timlin Jerilyn A.
Published: October 2022

For workplaces which cannot operate as telework or remotely, there is a critical need for routine occupational SARS-CoV-2 diagnostic testing. Although diagnostic tests including the CDC 2019-Novel Coronavirus (2019-nCoV) Real-Time RT-PCR Diagnostic Panel (CDC Diagnostic Panel) (EUA200001) were made available early in the pandemic, resource scarcity and high demand for reagents and equipment necessitated priority of symptomatic patients. There is a clearly defined need for flexible testing methodologies and strategies with rapid turnaround of results for (1) symptomatic, (2) asymptomatic with high-risk exposures and (3) asymptomatic populations without preexisting conditions for routine screening to address the needs of an on-site work force. We developed a distinct SARS-CoV-2 diagnostic assay based on the original CDC Diagnostic Panel (EUA200001), yet, with minimum overlap for currently employed reagents to eliminate direct competition for limited resources. As the pandemic progressed with testing loads increasing, we modified the assay to include 5-sample pooling and amplicon target multiplexing. Analytical sensitivity of the pooled and multiplexed assays was rigorously tested with contrived positive samples in realistic patient backgrounds. Assay performance was determined with clinical samples previously assessed with an FDA authorized assay. Throughout the pandemic we successfully tested symptomatic, known contact and travelers within our occupational population with a ~ 24–48-h turnaround time to limit the spread of COVID-19 in the workplace. Our singleplex assay had a detection limit of 31.25 copies per reaction. The three-color multiplexed assay maintained similar sensitivity to the singleplex assay, while tripling the throughput. The pooling assay further increased the throughput to five-fold the singleplex assay, albeit with a subtle loss of sensitivity. We subsequently developed a hybrid ‘multiplex-pooled’ strategy to testing to address the need for both rapid analysis of samples from personnel at high risk of COVID infection and routine screening. Herein, our SARS-CoV-2 assays specifically address the needs of occupational healthcare for both rapid analysis of personnel at high-risk of infection and routine screening that is essential for controlling COVID-19 disease transmission. In addition to SARS-CoV-2 and COVID-19, this work demonstrates successful flexible assays developments and deployments with implications for emerging highly transmissible diseases and future pandemics.
Biogeography and eye size evolution of the ogre-faced spiders
Authors: Chamberland Lisa , Agnarsson Ingi , Quayle Iris L. , Ruddy Tess , Starrett James , Bond Jason E.
Published: October 2022

Net-casting spiders (Deinopidae) comprise a charismatic family with an enigmatic evolutionary history. There are 67 described species of deinopids, placed among three genera,Deinopis, Menneus,andAsianopis,that are distributed globally throughout the tropics and subtropics.DeinopisandAsianopis, the ogre-faced spiders, are best known for their giant light-capturing posterior median eyes (PME), whereasMenneusdoes not have enlarged PMEs. Molecular phylogenetic studies have revealed discordance between morphology and molecular data. We employed a character-rich ultra-conserved element (UCE) dataset and a taxon-rich cytochrome-oxidase I (COI) dataset to reconstruct a genus-level phylogeny of Deinopidae, aiming to investigate the group’s historical biogeography, and examine PME size evolution. Although the phylogenetic results support the monophyly ofMenneusand the single reduction of PME size in deinopids, these data also show thatDeinopisis not monophyletic. Consequently, we formally transfer 24Deinopisspecies toAsianopis; the transfers comprise all of the African, Australian, South Pacific, and a subset of Central American and Mexican species. Following the divergence of Eastern and Western deinopids in the Cretaceous,Deinopis/Asianopisdispersed from Africa, through Asia and into Australia with its biogeographic history reflecting separation of Western Gondwana as well as long-distance dispersal events.
Heating influence on hierarchical structures fabricated by direct laser interference patterning
Authors: Schröder Nikolai , Nyenhuis Fabian , Baumann Robert , Mulko Lucinda , Kiedrowski Thomas , L’huillier Johannes Albert , Lasagni Andrés Fabián
Published: October 2022

The combination of direct laser interference patterning (DLIP) with laser-induced periodic surface structures (LIPSS) enables the fabrication of functional surfaces reported for a wide spectrum of materials. The process throughput is usually increased by applying higher average laser powers. However, this causes heat accumulation impacting the roughness and shape of produced surface patterns. Consequently, the effect of substrate temperature on the topography of fabricated features requires detailed investigations. In this study, steel surfaces were structured with line-like patterns by ps-DLIP at 532 nm. To investigate the influence of substrate temperature on the resulting topography, a heating plate was used to adjust the temperature. Heating to 250$$^{\circ }$$∘C led to a significant reduction of the produced structure depths, from 2.33 to 1.06 µm. The reduction is associated with the appearance of a different LIPSS type, depending on the grain orientation of the substrates and laser-induced superficial oxidation. This study revealed a strong effect of substrate temperature, which is also to be expected when heat accumulation effects arise from processing surfaces at high average laser power.
Fabrication, characterization and optical properties of Au-decorated Bi2Se3 nanoplatelets
Authors: Wang Chih-Chiang , Chang Yu-Sung , Lin Pao-Tai , Shieu Fuh-Sheng , Shih Han-Chang
Published: October 2022

Au-decorated Bi2Se3 nanoplatelet heterostructures are fabricated by a two-step process of thermal CVD at 600 °C and magnetron sputtering at room-temperature. The crystal structures and binding energies of rhombohedral Bi2Se3 and FCC Au are determined by XRD, HRTEM, XPS, and Raman spectroscopy. XPS and Raman spectroscopy reveal the interaction between Au and Bi2Se3 by shifting in the binding energies of Au–Au, Au–Se and Bi–Se bonds and the wavenumber of A1g2 and Eg2 modes. Au-decorated Bi2Se3 nanoplatelet heterostructures are observed using FESEM, and confirmed by XPS, Raman spectroscopy, and HRTEM imaging. Their optical band gap of the Au-decorated Bi2Se3 nanoplatelet heterostructures increases with Au thickness about 1.92-fold as much as that of pristine Bi2Se3 (0.39 eV), owing to the Burstein-Moss effect. The optical absorptance of the Au-decorated Bi2Se3 nanoplatelet heterostructures revealed increment with wavelength from 200 to 500 nm and decrement with increasing wavelength from 500 to 800 nm.
Hydrogel-based microfluidic device with multiplexed 3D in vitro cell culture
Authors: Clancy Allison , Chen Dayi , Bruns Joseph , Nadella Jahnavi , Stealey Samuel , Zhang Yanjia , Timperman Aaron , Zustiak Silviya P.
Published: October 2022

Microfluidic devices that combine an extracellular matrix environment, cells, and physiologically relevant perfusion, are advantageous as cell culture platforms. We developed a hydrogel-based, microfluidic cell culture platform by loading polyethylene glycol (PEG) hydrogel-encapsulated U87 glioblastoma cells into membrane-capped wells in polydimethyl siloxane (PDMS). The multilayer microfluidic cell culture system combines previously reported design features in a configuration that loads and biomimetically perfuses a 2D array of cell culture chambers. One dimension of the array is fed by a microfluidic concentration gradient generator (MCGG) while the orthogonal dimension provides loading channels that fill rows of cell culture chambers in a separate layer. In contrast to typical tree-like MCGG mixers, a fractional serial dilution of 1, ½, ¼, and 0 of the initial solute concentration is achieved by tailoring the input microchannel widths. Hydrogels are efficiently and reproducibly loaded in all wells and cells are evenly distributed throughout the hydrogel, maintaining > 90% viability for up to 4 days. In a drug screening assay, diffusion of temozolomide and carmustine to hydrogel-encapsulated U87 cells from the perfusion solution is measured, and dose–response curves are generated, demonstrating utility as an in vitro mimic of the glioblastoma microenvironment.
Oral expressions and functional analyses of the extracellular calcium-sensing receptor (CaSR) in chicken
Authors: Omori Hikaru , Kawabata Yuko , Yoshida Yuta , Nagamoto Yutaro , Kawabata Fuminori , Nishimura Shotaro , Tabata Shoji
Published: October 2022

In vertebrates, the extracellular calcium-sensing receptor (CaSR) plays a key role in calcium homeostasis by sensing slight changes in extracellular Ca2+. CaSR is also expressed in mammals including rodent taste cells and is involved in sensing kokumi, a rich, savory quality that enhances the intensities of salty, sweet, and umami tastes. In this study, we focused on chicken CaSR (cCaSR) since calcium is an essential nutrient that is necessary for making eggshell and for the extremely rapid initial growth of bones. First we confirmed that cCaSR is expressed in taste cells. Next we cloned the cCaSR gene from kidney and transiently transfected human embryonic kidney 293 T (HEK293T) cells with the recombinant cCaSR, or empty vector and looked for the agonists and allosteric modulators (including kokumi substances) of cCaSR by Ca2+ imaging. We found that cCaSR was activated by extracellular Ca2+ and Mg2+ in a dose dependent manner. Several L-amino acids and kokumi substances such as glutathione enhanced the response of cCaSR. In addition, NPS2143 as a negative allosteric modulator of human CaSR negatively modulated the response of cCaSR. These results suggest that cCaSR can sense extracellular Ca2+ and Mg2+ as well as positive and negative allosteric modulators. Taken together, the results imply that CaSR might be a multifunctional receptor for calcium, amino acids, and kokumi substances in chicken. The present finding that functional CaSR is expressed in the chicken oral tissues will allow us to further elucidate the physiological role of CaSR in the chickens' taste sense, and to create new feeds that will contribute to the poultry industry.
A semi-supervised adaptive Markov Gaussian embedding process (SAMGEP) for prediction of phenotype event times using the electronic health record
Authors: Ahuja Yuri , Wen Jun , Hong Chuan , Xia Zongqi , Huang Sicong , Cai Tianxi
Published: October 2022

While there exist numerous methods to identify binary phenotypes (i.e. COPD) using electronic health record (EHR) data, few exist to ascertain the timings of phenotype events (i.e. COPD onset or exacerbations). Estimating event times could enable more powerful use of EHR data for longitudinal risk modeling, including survival analysis. Here we introduce Semi-supervised Adaptive Markov Gaussian Embedding Process (SAMGEP), a semi-supervised machine learning algorithm to estimate phenotype event times using EHR data with limited observed labels, which require resource-intensive chart review to obtain. SAMGEP models latent phenotype states as a binary Markov process, and it employs an adaptive weighting strategy to map timestamped EHR features to an embedding function that it models as a state-dependent Gaussian process. SAMGEP’s feature weighting achieves meaningful feature selection, and its predictions significantly improve AUCs and F1 scores over existing approaches in diverse simulations and real-world settings. It is particularly adept at predicting cumulative risk and event counting process functions, and is robust to diverse generative model parameters. Moreover, it achieves high accuracy with few (50–100) labels, efficiently leveraging unlabeled EHR data to maximize information gain from costly-to-obtain event time labels. SAMGEP can be used to estimate accurate phenotype state functions for risk modeling research.
Effects of mine water on growth characteristics of ryegrass and soil matrix properties
Authors: Xu Lianman , Du Linlin , Li Yajing , Li Weizhe , Wu Hasa
Published: October 2022

Irrigation with mine water not only improves water resource utilization rates and alleviates water shortages but can also promote crop growth and yields. However, long-term irrigation with mine water can significantly change the physicochemical properties of soil due to its unique mineral content. In this study, two groups of experiments were conducted (pot experiments and soilless cultivation) using mine water from the Fushun mining area to explore its effects on the physiological and photosynthetic characteristics of ryegrass, as well as soil properties. Mine water irrigation inhibited all of the indicators evaluated in this study, whereas a mixture of clean water and mine water had a stimulatory effect. Interestingly, this stimulatory effect was weakened as the proportion of mine water increased but reached its maximum when the ratio was 2:1. Moreover, the inhibitory effect of the irrigation water was weakened as the proportion of clean water increased. The contents of K+, Na+, Ca2+ and Mg2+ in soil were higher than those in the soil matrix, and the content of the nutrient elements N, P and K, and metal cations increased gradually as the mine water ratio increased, and the electrical conductivity increased significantly. Moreover, the pH of the soil decreased steadily (i.e. acidity increased) with increased soil salinity. Our findings indicated that a mixture of mine water from Fushun mining area and clean water at a 1:2 ratio could improve the physiological, growth, and photosynthetic characteristics of ryegrass by enhancing soil quality. Our study thus provides an experimental precedent for the utilization of mine water in ecological restoration and agricultural irrigation, and could therefore serve as a basis for the development of novel strategies for environmental restoration and the utilization of water resources.
Single molecule microscopy to profile the effect of zinc status on transcription factor dynamics
Authors: Damon Leah J. , Aaron Jesse , Palmer Amy E.
Published: October 2022

The regulation of transcription is a complex process that involves binding of transcription factors (TFs) to specific sequences, recruitment of cofactors and chromatin remodelers, assembly of the pre-initiation complex and recruitment of RNA polymerase II. Increasing evidence suggests that TFs are highly dynamic and interact only transiently with DNA. Single molecule microscopy techniques are powerful approaches for tracking individual TF molecules as they diffuse in the nucleus and interact with DNA. Here we employ multifocus microscopy and highly inclined laminated optical sheet microscopy to track TF dynamics in response to perturbations in labile zinc inside cells. We sought to define whether zinc-dependent TFs sense changes in the labile zinc pool by determining whether their dynamics and DNA binding can be modulated by zinc. We used fluorescently tagged versions of the glucocorticoid receptor (GR), with two C4 zinc finger domains, and CCCTC-binding factor (CTCF), with eleven C2H2 zinc finger domains. We found that GR was largely insensitive to perturbations of zinc, whereas CTCF was significantly affected by zinc depletion and its dwell time was affected by zinc elevation. These results indicate that at least some transcription factors are sensitive to zinc dynamics, revealing a potential new layer of transcriptional regulation.
Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy
Authors: Issahaku Abdul Rashid , Mukelabai Namutula , Agoni Clement , Rudrapal Mithun , Aldosari Sahar M. , Almalki Sami G. , Khan Johra
Published: October 2022

The Kirsten rat sarcoma (KRAS) oncoprotein has been on drug hunters list for decades now. Initially considered undruggable, recent advances have successfully broken the jinx through covalent inhibition that exploits the mutated cys12 in the switch II binding pocket (KRASG12C). Though this approach has achieved some level of success, patients with mutations other than cys12 are still uncatered for. KRASG12D is the most frequent KRAS mutated oncoprotein. It is only until recently, MRTX1133 has been discovered as a potential inhibitor of KRASG12D. This study seeks to unravel the structural binding mechanism of MRTX1133 as well as identify potential drug leads of KRASG12D based on structural binding characteristics of MRTX1133. It was revealed that MRTX1133 binding stabilizes the binding site by increasing the hydrophobicity which resultantly induced positive correlated movements of switches I and II which could disrupt their interaction with effector and regulatory proteins. Furthermore, MRTX1133 interacted with critical residues; Asp69 (− 4.54 kcal/mol), His95 (− 3.65 kcal/mol), Met72 (− 2.27 kcal/mol), Thr58 (− 2.23 kcal/mol), Gln99 (− 2.03 kcal/mol), Arg68 (− 1.67 kcal/mol), Tyr96 (− 1.59 kcal/mol), Tyr64 (− 1.34 kcal/mol), Gly60 (− 1.25 kcal/mol), Asp12 (− 1.04 kcal/mol), and Val9 (− 1.03 kcal/mol) that contributed significantly to the total free binding energy of − 73.23 kcal/mol. Pharmacophore-based virtual screening based on the structural binding mechanisms of MRTX1133 identified ZINC78453217, ZINC70875226 and ZINC64890902 as potential KRASG12D inhibitors. Further, structural optimisations and biochemical testing of these compounds would assist in the discovery of effective KRASG12D inhibitors.
An improved sliding mode approach for trajectory following control of nonholonomic mobile AGV
Authors: Jiang Benchi , Li Jiankang , Yang Siyang
Published: October 2022

This paper attempts to address the trajectory following control problem of nonholonomic mobile AGV by proposing an improved sliding mode control approach in which, based on the kinematics and attitude deviations established for AGV, the motion characteristics are analyzed and a backstepping sliding mode control with a novel reaching law is designed. This reaching law integrates the merits of the power and exponential reaching laws and promotes the convergence rates of tracking errors. Moreover, with the improved sliding mode controller, the asymptotic stability of tracking deviations can be strictly guaranteed. The simulations have demonstrated the effectiveness and superiority of the proposed approach for mobile AGV.
Travel time optimization on multi-AGV routing by reverse annealing
Authors: Haba Renichiro , Ohzeki Masayuki , Tanaka Kazuyuki
Published: October 2022

Quantum annealing has been actively researched since D-Wave Systems produced the first commercial machine in 2011. Controlling a large fleet of automated guided vehicles is one of the real-world applications utilizing quantum annealing. In this study, we propose a formulation to control the traveling routes to minimize the travel time. We validate our formulation through simulation in a virtual plant and authenticate the effectiveness for faster distribution compared to a greedy algorithm that does not consider the overall detour distance. Furthermore, we utilize reverse annealing to maximize the advantage of the D-Wave’s quantum annealer. Starting from relatively good solutions obtained by a fast greedy algorithm, reverse annealing searches for better solutions around them. Our reverse annealing method improves the performance compared to standard quantum annealing alone and performs up to 10 times faster than a commercial classical solver, Gurobi. This study extends a use of optimization with general problem solvers in the application of multi-AGV systems and reveals the potential of reverse annealing as an optimizer.
Stochastic learning and extremal-field map based autonomous guidance of low-thrust spacecraft
Authors: Singh Sandeep K. , Junkins John L.
Published: October 2022

A supervised stochastic learning method called the Gaussian Process Regression (GPR) is used to design an autonomous guidance law for low-thrust spacecraft. The problems considered are both of the time- and fuel-optimal regimes and a methodology based on “perturbed back-propagation” approach is presented to generate optimal control along neighboring optimal trajectories which form the extremal bundle constituting the training data-set. The use of this methodology coupled with a GPR approximation of the spacecraft control via prediction of the costate n-tuple or the primer vector respectively for time- and fuel-optimal trajectories at discrete time-steps is demonstrated to be effective in designing an autonomous guidance law using the open-loop bundle of trajectories to-go. The methodology is applied to the Earth-3671 Dionysus time-optimal interplanetary transfer of a low-thrust spacecraft with off-nominal thruster performance and the resulting guidance law is evaluated under different design parameters using case-studies. The results highlight the utility and applicability of the proposed framework with scope for further improvements.
RELA is required for CD271 expression and stem-like characteristics in hypopharyngeal cancer
Authors: Nakazato Akira , Mochizuki Mai , Shibuya-Takahashi Rie , Fujimori Haruna , Fujii Keitaro , Saijoh Satoshi , Morita Shinkichi , Yamazaki Tomoko , Imai Takayuki , Sato Ikuro , Satoh Kennichi , Yamaguchi Kazunori , Sugamura Kazuo , Yasuda Jun , Matsuura Kazuto , Shojaku Hideo , Asada Yukinori , Tamai Keiichi
Published: October 2022

CD271 (also referred to as nerve growth factor receptor or p75NTR) is expressed on cancer stem cells in hypopharyngeal cancer (HPC) and regulates cell proliferation. Because elevated expression of CD271 increases cancer malignancy and correlates with poor prognosis, CD271 could be a promising therapeutic target; however, little is known about the induction of CD271 expression and especially its promoter activity. In this study, we screened transcription factors and found that RELA (p65), a subunit of nuclear factor kappaB (NF-κB), is critical for CD271 transcription in cancer cells. Specifically, we found that RELA promoted CD271 transcription in squamous cell carcinoma cell lines but not in normal epithelium and neuroblastoma cell lines. Within the CD271 promoter sequence, region + 957 to + 1138 was important for RELA binding, and cells harboring deletions in proximity to the + 1045 region decreased CD271 expression and sphere-formation activity. Additionally, we found that clinical tissue samples showing elevated CD271 expression were enriched in RELA-binding sites and that HPC tissues showed elevated levels of both CD271 and phosphorylated RELA. These data suggested that RELA increases CD271 expression and that inhibition of RELA binding to the CD271 promoter could be an effective therapeutic target.
(Pre)diabetes, glycemia, and daily glucose variability are associated with retinal nerve fiber layer thickness in The Maastricht Study
Authors: van der Heide Frank C. T. , Foreman Yuri D. , Franken Iris W. M. , Henry Ronald M. A. , Kroon Abraham A. , Dagnelie Pieter C. , Eussen Simone J. P. M. , Berendschot Tos T. J. M. , Schouten Jan S. A. G. , Webers Carroll A. B. , Schram Miranda T. , van der Kallen Carla J. H. , van Greevenbroek Marleen M. J. , Wesselius Anke , Schalkwijk Casper G. , Schaper Nicolaas C. , Brouwers Martijn C. G. J. , Stehouwer Coen D. A.
Published: October 2022

Retinopathy and neuropathy in type 2 diabetes are preceded by retinal nerve fibre layer (RNFL) thinning, an index of neurodegeneration. We investigated whether glucose metabolism status (GMS), measures of glycaemia, and daily glucose variability (GV) are associated with RNFL thickness over the entire range of glucose tolerance. We used cross-sectional data from The Maastricht Study (up to 5455 participants, 48.9% men, mean age 59.5 years and 22.7% with type 2 diabetes) to investigate the associations of GMS, measures of glycaemia (fasting plasma glucose [FPG], 2-h post-load glucose [2-h PG], HbA1c, advanced glycation endproducts [AGEs] assessed as skin autofluorescence [SAF]) and indices of daily GV (incremental glucose peak [IGP] and continuous glucose monitoring [CGM]-assessed standard deviation [SD]) with mean RNFL thickness. We used linear regression analyses and, for GMS, P for trend analyses. We adjusted associations for demographic, cardiovascular risk and lifestyle factors, and, only for measures of GV, for indices of mean glycaemia. After full adjustment, type 2 diabetes and prediabetes (versus normal glucose metabolism) were associated with lower RNFL thickness (standardized beta [95% CI], respectively − 0.16 [− 0.25; − 0.08]; − 0.05 [− 0.13;  0.03]; Ptrend = 0.001). Greater FPG, 2-h PG, HbA1c, SAF, IGP, but not CGM-assessed SD, were also associated with lower RNFL thickness (per SD, respectively − 0.05 [− 0.08; − 0.01]; − 0.06 [− 0.09; − 0.02]; − 0.05 [− 0.08; − 0.02]; − 0.04 [− 0.07; − 0.01]; − 0.06 [− 0.12; − 0.01]; and − 0.07 [− 0.21; 0.07]). In this population-based study, a more adverse GMS and, over the entire range of glucose tolerance, greater glycaemia and daily GV were associated with lower RNFL thickness. Hence, early identification of individuals with hyperglycaemia, early glucose-lowering treatment, and early monitoring of daily GV may contribute to the prevention of RNFL thinning, an index of neurodegeneration and precursor of retinopathy and neuropathy.
Pseudogenes and the associated ceRNA network as potential prognostic biomarkers for colorectal cancer
Authors: Li Zhuoqi , Zhou Jing , Gu Liankun , Zhang Baozhen
Published: October 2022

Colorectal cancer (CRC) is one of the most common and malignant carcinomas. Many long noncoding RNAs (lncRNAs) have been reported to play important roles in the tumorigenesis of CRC by influencing the expression of some mRNAs via competing endogenous RNA (ceRNA) networks and interacting with miRNAs. Pseudogene is one kind of lncRNA and can act as RNA sponges for miRNAs and regulate gene expression via ceRNA networks. However, there are few studies about pseudogenes in CRC. In this study, 31 differentially expressed (DE) pseudogenes, 17 DE miRNAs and 152 DE mRNAs were identified by analyzing the expression profiles of colon adenocarcinoma obtained from The Cancer Genome Atlas. A ceRNA network was constructed based on these RNAs. Kaplan–Meier analysis showed that 7 pseudogenes, 4 miRNAs and 30 mRNAs were significantly associated with overall survival. Then multivariate Cox regression analysis of the ceRNA-related DE pseudogenes was performed and a 5-pseudogene signature with the greatest prognostic value for CRC was identified. Moreover, the results were validated by the Gene Expression Omnibus database, and quantitative real-time PCR in 113 pairs of CRC tissues and colon cancer cell lines. This study provides a pseudogene-associated ceRNA network, 7 prognostic pseudogene biomarkers, and a 5-pseudogene prognostic risk signature that may be useful for predicting the survival of CRC patients.
DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution
Authors: Safi Zaki S. , Wazzan Nuha
Published: October 2022

Geometries of the 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine azo-dye compound and its tautomer were optimized using B3LYP and M06-2X functionals in coupling with TZVP and 6–311 + G(d,p) basis sets. The 1H- and 13C-NMR chemical shifts of all species were predicted using 13 density functional theory (DFT) approaches in coupling with TZVP and 6–311 + G(d,p) basis sets at the different optimized geometries by applying the using GIAO method using the eight geometries. The selected functionals are characterized by having different amount of Hartree–Fock exchange. The selected DFT methods were B3LYP, M06-2X, BP86, B97XD, TPSSTPSS, PBE1PBE, CAM-B3LYP, wB97XD, LSDA, HSEH1PBE, PW91PW91, LC-WPBE, and B3PW91. The results obtained were compared with the available experimental data using different statistical descriptors such as root mean square error (RMSE) and maximum absolute error (MAE). Results revealed that the prediction of the 1H-NMR chemical shifts has more significant dependence on the applied geometry than that of the prediction of the 13C-NMR chemical shifts. Among all the examined functionals, B97D and TPSSTPSS functionals were found to be the most accurate ones, while the M06-2X functional is the least accurate one. Results also revealed that the prediction of NMR chemical shifts using TZVP basis sets results is more accurate results than 6–311 + G(2d,p) basis set.
Chiral topographic instability in shrinking spheres
Authors: Xu Fan , Huang Yangchao , Zhao Shichen , Feng Xi-Qiao
Published: October 2022

Many biological structures exhibit intriguing morphological patterns adapted to environmental cues, which contribute to their important biological functions and also inspire material designs. Here, we report a chiral wrinkling topography in shrinking core–shell spheres, as observed in excessively dehydrated passion fruit and experimentally demonstrated in silicon core–shells under air extraction. Upon shrinkage deformation, the surface initially buckles into a buckyball pattern (periodic hexagons and pentagons) and then transforms into a chiral mode. The neighbouring chiral cellular patterns can further interact with each other, resulting in secondary symmetry breaking and the formation of two types of topological network. We develop a core–shell model and derive a universal scaling law to understand the underlying morphoelastic mechanism and to effectively describe and predict such chiral symmetry breaking far beyond the critical instability threshold. Moreover, we show experimentally that the chiral characteristic adapted to local perturbation can be harnessed to effectively and stably grasp small-sized objects of various shapes and made of different stiff and soft materials. Our results not only reveal chiral instability topographies, providing fundamental insights into the surface morphogenesis of the deformed core–shell spheres that are ubiquitous in the real world, but also demonstrate potential applications of adaptive grasping based on delicate chiral localization.
Potential protective mechanism of Tibetan kefir underlying gut-derived liver injury induced by ochratoxin A
Authors: Du Gengan , Guo Qi , Yan Xiaohai , Chen Hong , Yuan Yahong , Yue Tianli
Published: October 2022

Tibetan kefir against Ochratoxin A-induced liver injury by maintaining the intestinal barrier and modulating the gut microbiota and metabolites.
Applications of all-inorganic perovskites for energy storage
Authors: Jia Ziyang , Cheng Caipeng , Chen Xi , Liu Lili , Ding Rui , Ye Jilei , Wang Jing , Fu Lijun , Cheng Yuhui , Wu Yuping
Published: October 2022

In recent years, all-inorganic perovskites have attracted extensive research interest in the field of electrochemical energy storage. Moreover, various modulation strategies can further enhance its potential for practical applications.
Li+/H+ exchange of Li7La3Zr2O12 single and polycrystals investigated by quantitative LIBS depth profiling
Authors: Smetaczek Stefan , Limbeck Andreas , Zeller Veronika , Ring Joseph , Ganschow Steffen , Rettenwander Daniel , Fleig Jürgen
Published: October 2022

Pronounced Li+/H+ exchange of doped Li7La3Zr2O12 (LLZO) takes place in hot water. LIBS and ICP-OES analysis reveal the importance of grain boundaries in this ion exchange process.
Transmigration of magnetite nanoparticles across the blood–brain barrier in a rodent model: influence of external and alternating magnetic fields
Authors: Gupta Ruby , Chauhan Anjali , Kaur Tashmeen , Kuanr Bijoy K. , Sharma Deepika
Published: October 2022

Alternating magnetic field (AMF) and external magnetic field (EMF) mediated magnetic targeting-induced transport of magnetic nanoparticles (MNPs) across the blood brain barrier.
In situ generation of H2O2 using CaO2 as peroxide storage depot for haloperoxidase mimicry with surface-tailored Bi-doped mesoporous CeO2 nanozymes
Authors: Pütz Eva , Tutzschky Ina , Frerichs Hajo , Tremel Wolfgang
Published: October 2022

A CaO2 peroxide reservoir in polyether sulfone and poly(vinylidene fluoride) polymer beads enables the haloperoxidase reaction of Bi0.2Ce0.8O1.9 enzyme mimics without external addition of H2O2.
Facile and scalable fabrication of exosome-mimicking nanovesicles through PEGylated lipid detergent-aided cell extrusion
Authors: Kang Jeong Yi , Yoon Bo Kyeong , Baek Hwira , Ko Yuri , Bhang Suk Ho , Jackman Joshua A. , Kim Jin Woong
Published: October 2022

An exosome-mimicking nanovesicle (ENV) system, in which a cell-binding lipid detergent, PEGylated mannosylerythritol lipid effectively deforms the plasma membrane without disrupting the lipid bilayer structure, is proposed.
Sustainable C–H activation approach for palladium-catalyzed, regioselective functionalization of 1-methyl-3-phenyl quinoxaline-2(1H)-ones in water
Authors: Prince  , Kumar Sandeep , Lalji Ram Sunil Kumar , Gupta Mohit , Kumar Prashant , Kumar Ravindra , Singh Brajendra K.
Published: October 2022

An environment-friendly approach for regioselective acylation of 1-methyl-3-phenyl quinoxaline-2(1H)-ones was developed using water as a solvent. The protocol exhibits a wide substrate scope and employs commercially available, non-toxic acyl surrogates.
Enhancing the photochemical reversibility of coumarin-containing polymers by molecular orientation control
Authors: Inacker Sebastian , Kahler Philipp , Hampp Norbert
Published: October 2022

With the use of an intramolecular approach and restrictions in the mobility, the reversibility of photoresponsive coumarin dimer-containing polymers was enhanced.
Facile synthesis of fully substituted 1H-imidazoles from oxime esters via dual photoredox/copper catalyzed multicomponent reactions
Authors: Cao Shujun , Ma Chongchong , Teng Xinjie , Chen Rongshun , Li Yun , Yuan Weidong , Zhu Yingguang
Published: October 2022

A novel and efficient photoredox/copper cocatalyzed domino cyclization of oxime esters, aldehydes, and amines has been achieved, affording a broad range of fully substituted 1H-imidazoles in good yields.
Use of dielectrophoresis for directing T cells to microwells before nanostraw transfection: modelling and experiments
Authors: Lard Mercy , Ho Bao D. , Beech Jason P. , Tegenfeldt Jonas O. , Prinz Christelle N.
Published: October 2022

Dielectrophoresis can be used to guide cells to microwells with nanostraws at the bottom. This ensures a high nanostraw occupancy, minimizing the current leak through unoccupied nanostraws while maintaining a high cell viability, even if the total number of cells is low.
Negatively-charged supported lipid bilayers regulate neuronal adhesion and outgrowth
Authors: Ausilio Chiara , Lubrano Claudia , Mariano Anna , Santoro Francesca
Published: October 2022

Primary cortical neurons were cultured on negatively charged supported lipid bilayers (SLBs). Such membranes demonstrated the potential effect of negative charges on neuronal growth and neurite branching and elongation.
A robust hollow metal–organic framework with enhanced diffusion for size selective catalysis
Authors: Wu Chunhui , Zhao Xiaowen , Wang Dongxu , Si Xiaomeng , Li Tao
Published: October 2022

A chemically robust single crystalline hollow MOF-801 containing Pt and Au nanoparticles was constructed by using UiO-66 as a sacrificial template for size selective catalysis with fast reaction kinetics under harsh chemical conditions.
Stable cubic crystal structures and optimized thermoelectric performance of SrTiO3-based ceramics driven by entropy engineering
Authors: Yao Jie , Chen Tingting , Wang Hongxiang , Khan Mahwish , Tan Chang , Sun Yuqing , Su Wenbin , Wang Hongchao , Wang Chunlei
Published: October 2022

A stable cubic phase remained by entropy engineering design with Ba, La and Nb doping. The optimized configurational entropy range, 9–10 J mol−1 K−1, is found and helps to obtain good thermoelectric performance for Sr0.9−xBaxLa0.1Ti0.9Nb0.1O3−δ.
Crystalline MoS2-enhanced conductive black titania for efficient solar to chemical energy conversion: photocatalytic CO2 reduction and CH4 oxidation
Authors: Bi Qingyuan , Wang Min , Riaz Muhammad Sohail , Du Xianlong , Li Guisheng , Huang Fuqiang
Published: October 2022

Photocatalytic CO2 reduction and CH4 oxidation to useful chemicals are significantly boosted by crystalline MoS2-coupled conductive black titania composites, presenting an efficient and reliable route to green and sustainable solar energy conversion.
Transition metal single atom embedded GaN monolayer surface for efficient and selective CO2 electroreduction
Authors: Umer Muhammad , Umer Sohaib , Anand Rohit , Mun Jinhong , Zafari Mohammad , Lee Geunsik , Kim Kwang S.
Published: October 2022

A descriptor-based screening approach is adopted to identify stable, efficient and highly selective CO2RR electrocatalysts. DFT based mechanistic analysis highlighted the potential reduction route towards different C1 products.
Direct tuning of large-gap quantum spin Hall effect in mono transition metal carbide MXenes
Authors: Yang Tao , Wang Qingmeng , Liu Zhi , Fang Jian , Chen Xiaolan , Cheng Xiaomin
Published: October 2022

This study provide a new strategy for understanding and screening topological insulators (TIs) with a large gap in two-dimensional (2D) MXene by controlling the thickness between surface terminations.