bluuebunny/crossref_metadata_2025_split huggingface dataset:
Graphene oxide immobilized 2-morpholinoethanamine as a versatile acid–base catalyst for synthesis of some heterocyclic compounds and molecular docking study
Authors: Amiri-Zirtol Leila , Ahooie Tahereh Solymani , Riazimontazer Elham , Amrollahi Mohammad Ali , Mirjalili Bibi-Fatemeh 
Published: October 2023

AbstractIn this study, a new heterogeneous catalyst was synthesized based on graphene oxide (GO) as a natural material. On the surface of nanosheet graphene oxide, 2-Morpholinoethanamine was immobilized using a non-toxic, green, and simple method. This resulted in the preparation of a bifunctional acid–base nanocatalyst. The synthesized composite was fully characterized using various methods, including Fourier transform infrared spectrometry (FT-IR), scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDS), mapping, Raman spectroscopy, X-ray diffractometry (XRD), thermogravimetric analysis (TGA), and CHN elemental analysis. The catalytic reactivity of GO-mor was investigated in the one-pot synthesis of some benzo[b]pyran, pyrano[3,2-c]chromene, and polyhydroquinoline derivatives, yielding good efficiency and short reaction times. In addition, several recent studies have shown that some derivatives of pyran, chromene, and quinoline have remarkable anti COVID activity. Particularly, COVID-19 3CLpro/Mpro is considered a potential target for the treatment of this virus. For this purpose, docking models were constructed using the corresponding crystal structures with the synthesized derivatives. Based on the docking score and similarity of the binding mode to remdesivir and elvitegravir (the only approved drugs for the treatment of COVID-19), A2, B1, and C4 were selected as promising candidates for further research.
Lemon peel essential oil and its nano-formulation to control Agrotis ipsilon (Lepidoptera: Noctuidae)
Authors: Ahmed Habiba A. , Nassrallah Amr A. , Abdel-Raheem M. A. , Elbehery Huda H. 
Published: October 2023

AbstractDue to excessive use of synthetic pesticides the pest resistance developed along with pesticide residues accumulation in crops. Therefore, many nations are switching from chemical-based agriculture to “green” agriculture for pest control. The destructive pest black cutworm, Agrotis ipsilon (Hufnagel) (Lepidoptera: Noctuidae), is a polyphagous species that economically lead to extensive loss of a broad range of crops including corn, cotton, wheat, and many vegetables through the damage of foliar and roots. In this study, lemon peel essential oil (LPEO) was subjected to nano-formulation using polyethylene glycol as nanocarrier. The lethal activity of LPEO and its nano-form (LPEO-NPs) were tested against A. ipsilon second larval instar using feeding bioassay at different concentrations. Growth and developmental parameters, including larval and pupal duration, larval and pupal mortality, malformations % and adult emergence were evaluated. Results showed that LPEO exhibited insecticidal activity and causes different levels of effects on the development of A. ipsilon according to its concentration and formulation. In addition, at 75 mg/ml LPEO and LPEO-NPs significantly increased the larval mortality to 80.00% and 90.00%, respectively. The overall data revealed that insecticidal toxicity of LPEO was increased by nano-formulation.
Acoustic emission-based intelligent identification of piston aero-engine ignition advance angle anomalies
Authors: Yang Yanhe , Bi Xiaoyang , Lee Alamusi , Ma Teng , Sun Yinghui , Kong Wei , Hu Wei , Hu Ning 
Published: October 2023

AbstractIgnition advance angle is one of the important factors affecting the performance of the engine, when it occurs abnormally will make the engine power and economy worse, and even cause serious damage to the engine. Therefore, it is very necessary to recognize the abnormal ignition advance angle of the engine. However, the engine system is closed and has a complex structure, which makes traditional diagnostic methods difficult. This paper proposes an intelligent identification method based on acoustic emission (AE) signals, which collects the AE signals from the engine surface and divides their spectra into equal parts, and selects the frequency bands with high contribution to the classification based on the minimum distance method to construct feature maps, which is used as the input to the convolutional neural network (CNN). The extracted frequency band features of this method can better characterize the AE signals, and the constructed feature maps make the fault information more obvious. Experiments show that the accuracy of this method for abnormal ignition advance angle under normal operating conditions of piston aero-engine is 100%, which is better than the traditional methods. In addition, the recognition accuracies under the other two operating conditions are 99.75% and 98.5%, respectively, indicating that the method has a certain universality.
White targeted chromatographic screening method of Molnupiravir and its metabolite with degradation kinetics characterization and in-silico toxicity
Authors: Aboras Sara I. , Megahed Ahmed A. , El-Yazbi Fawzy , Maher Hadir M. 
Published: October 2023

AbstractSARS-CoV-2 virus triggered a worldwide crisis, with world nations putting up massive efforts to halt its spread. Molnupiravir (MLN) was the first oral, direct-acting antiviral drug approved for nasopharyngeal SARS-CoV-2 infection with favorable safety and tolerability profile. This study aims at determination of MLN and N4-hydroxycytidine (NHC), its main degradation product and its main metabolite, using sensitive, simple, and green HPLC–DAD method. Moreover, under different stress conditions using NaOH, HCl, neutral, H2O2, dry heat and sun light, the method was applied for MLN assay along with kinetics degradation investigation. The linearity range for MLN and NHC were both 0.1–100 µg/mL with LOD and LOQ of 0.013 & 0.043 and 0.003 & 0.011 µg/mL, for MLN and NHC, respectively. MLN was found to be extremely vulnerable to alkali hydrolysis compared with acid and dry heat degradation. In contrast, MLN was stable under conditions of oxidative, neutral, and sunlight-induced deterioration. Acid and alkali-induced degradation followed pseudo first-order kinetics model. In addition, LC–MS-UV was used to suggest the mechanism of the stress-induced degradation route and to characterize the eluted degradation products. Toxicities of both MLN and its degradation products were evaluated using ProTox-II and they were found to be negligibly harmful. The proposed HPLC–DAD was effectively used for the analysis of MLN in commercial pharmaceutical formulations. The proposed method for MLN determination after greenness and whiteness appraisal was found to be superior compared to the reported methods for MLN analysis.
Small RNA sequencing provides insights into molecular mechanism of flower development in Rhododendron pulchrum Sweet
Authors: Fang Bo , Huang Zhiwei , Sun Yirong , Zhang Wanjing , Yu Jiaojun , Zhang Jialiang , Dong Hongjin , Wang Shuzhen 
Published: October 2023

AbstractRhododendron pulchrum sweet, a member of the Ericaceae family possessing valuable horticultural properties, is widely distributed in the temperate regions. Though serving as bioindicator of metal pollution, the molecular mechanism regulating flowering in R. pulchrum is very limited. Illumina sequencing was performed to identify critical miRNAs in the synthesis of flavonoids at different developmental stages. Totally, 722 miRNAs belonging to 104 families were screened, and 84 novel mature miRNA sequences were predicted. The miR166, miR156, and miR167-1 families were dominant. In particular, 126 miRNAs were significantly differentially expressed among four different flowering stages. Totally, 593 genes were differentially regulated by miRNAs during the flower development process, which were mostly involved in “metabolic pathways”, “plant hormone signal transduction”, and “mitosis and regulation of biosynthetic processes”. In pigment biosynthesis and signal transduction processes, gra-miR750 significantly regulated the expression of flavonoid 3’,5’-hydroxylase; aof-miR171a, aof-miR171b, aof-miR171c, cas-miR171a-3p, and cas-miR171c-3p could regulate the expression of DELLA protein; aof-miR390, aof-miR396b, ath-miR3932b-5p, cas-miR171a-3p, aof-miR171a, and aof-miR171b regulated BAK1 expression. This research showed great potentials for genetic improvement of flower color traits for R. pulchrum and other Rhododendron species.
A unified approach of detecting phase transition in time-varying complex networks
Authors: Znaidi Mohamed Ridha , Sia Jayson , Ronquist Scott , Rajapakse Indika , Jonckheere Edmond , Bogdan Paul 
Published: October 2023

AbstractDeciphering the non-trivial interactions and mechanisms driving the evolution of time-varying complex networks (TVCNs) plays a crucial role in designing optimal control strategies for such networks or enhancing their causal predictive capabilities. In this paper, we advance the science of TVCNs by providing a mathematical framework through which we can gauge how local changes within a complex weighted network affect its global properties. More precisely, we focus on unraveling unknown geometric properties of a network and determine its implications on detecting phase transitions within the dynamics of a TVCN. In this vein, we aim at elaborating a novel and unified approach that can be used to depict the relationship between local interactions in a complex network and its global kinetics. We propose a geometric-inspired framework to characterize the network’s state and detect a phase transition between different states, to infer the TVCN’s dynamics. A phase of a TVCN is determined by its Forman–Ricci curvature property. Numerical experiments show the usefulness of the proposed curvature formalism to detect the transition between phases within artificially generated networks. Furthermore, we demonstrate the effectiveness of the proposed framework in identifying the phase transition phenomena governing the training and learning processes of artificial neural networks. Moreover, we exploit this approach to investigate the phase transition phenomena in cellular re-programming by interpreting the dynamics of Hi-C matrices as TVCNs and observing singularity trends in the curvature network entropy. Finally, we demonstrate that this curvature formalism can detect a political change. Specifically, our framework can be applied to the US Senate data to detect a political change in the United States of America after the 1994 election, as discussed by political scientists.
Elevational characteristics of soil bacterial community and their responses to soil translocation at a mountainside in northwest Sichuan, China
Authors: Wang Xuemei , Huang Tianzhi , Li Yunyun , Zhao Guang , Zhao Jixia 
Published: October 2023

AbstractHow the soil bacterial communities vary with elevation is context-dependent, and the effect of soil translocation between elevations on bacterial community structure and metabolic function was not fully understood yet. Here, the bacterial community composition and diversity at five elevations along a 1600–3000 m elevation gradient on a mountainside in northwest Sichuan were characterized, and the responses of soil bacterial community to simulated climate changes were further studied by soil translocation reciprocally at three elevations for 12 months. Significant differences were found in soil temperature and moisture at different elevations, but there was no observed change in bacterial alpha diversity. The relative abundance of bacterial phyla was significantly different among the five elevations except for Proteobacteria (the dominant bacterial phyla in five elevation), and most bacterial phyla correlated with soil temperature, moisture, pH and soil bulk density. The direct effect of soil properties (pH, soil nutrients and soil bulk density) on soil bacterial community was stronger than the direct effect of temperature and moisture. Soil translocation changed the relative abundance of some bacterial phyla, and taxonomic groups with significant changes were mainly non-dominant phyla rather than the dominant phyla. Metabolism was the primary function of bacterial community at all elevations, which accounted for ~ 80% of relative abundance, and soil translocation had little effect on metabolic function. These findings indicated that soil bacterial dominant taxa and soil bacterial metabolic functions are relatively stable, which contribute to the stability of the ecosystem when response to the climate change in the future.
The combination of cigarette smoke and solar rays causes effects similar to skin aging in a bilayer skin model
Authors: Grenier Alexe , Morissette Mathieu C. , Rochette Patrick J. , Pouliot Roxane 
Published: October 2023

AbstractSkin aging is a multifactorial process influenced by internal and external factors. The contribution of different environmental factors has been well established individually in the last few years. On the one hand, man is rarely exposed to a single factor, and on the other hand, there is very little knowledge about how these extrinsic factors may interact with each other or even how the skin may react to chronic exposure. This study aimed to evaluate the effect on skin aging of a chronic co-exposure of tissue-engineered skin substitutes to cigarette smoke extract (CSE) and solar simulator light (SSL). Skin substitutes were reconstructed according to the self-assembly method and then exposed to CSE followed by irradiation with SSL simultaneously transmitting UVA1, visible light and infrared. When skin substitutes were chronically exposed to CSE and SSL, a significant decrease in procollagen I synthesis and the inhibition of Smad2 phosphorylation of the TGF-β signaling pathway were observed. A 6.7-fold increase in MMP-1 activity was also observed when CSE was combined with SSL, resulting in a decrease in collagen III and collagen IV protein expression. The secretory profile resulting from the toxic synergy was investigated and several alterations were observed, notably an increase in the quantities of pro-inflammatory cytokines. The results also revealed the activation of the ERK1/2 (3.4-fold) and JNK (3.3-fold) pathways. Taken together, the results showed that a synergy between the two environmental factors could provoke premature skin aging.
Synthetic complex Weyl superconductors, chiral Josephson effect and synthetic half-vortices
Authors: Faraei Zahra , Jafari Seyed Akbar 
Published: October 2023

AbstractWe show that the most generic form of spin-singlet superconducting order parameter for chiral fermions in systems with broken time reversal symmetry and inversion symmetry is of the $$\Delta _s+i\gamma ^5\Delta _5$$

Δ
s

+
i

γ
5

Δ
5

where $$\Delta _s$$

Δ
s

is the usual order parameter and $$\Delta _5$$

Δ
5

is the pseudo-scalar order parameter. After factoring out the U(1) phase $$e^{i\phi }$$

e

i
ϕ

, this form of superconductivity admits yet additional complex structure in the plane of $$(\Delta _s,\Delta _5)$$

(

Δ
s

,

Δ
5

)

. The polar angle $$\chi $$
χ
in this plane, which we call the chiral angle, can be controlled by the external flux bias. We present a synthetic setup based on stacking of topological insulators (TIs) and superconductors (SCs). Alternatively flux biasing the superconductors with a fluxes $$\pm \Phi $$

±
Φ

leads to $$\Delta _5=\Delta _0 \sin (\chi )$$

Δ
5

=

Δ
0

sin

(
χ
)

, where $$\Delta _0$$

Δ
0

is the superconducting order parameter of the SC layers, and the chiral angle $$\chi ={2\pi }\Phi /\Phi _0$$

χ
=

2
π

Φ
/

Φ
0

is directly given by the flux $$\Phi $$
Φ
in units of the flux quantum $$\Phi _0=h/(2e)$$

Φ
0

=
h
/

(
2
e
)

. This can be used as a building block to construct a two-dimensional Josephson array. In this setup $$\chi $$
χ
will be a background field defining a pseudoscalar $$\Delta _5$$

Δ
5

that can be tuned to desired configuration. While in a uniform background field $$\Delta _5$$

Δ
5

the dynamics of $$\phi $$
ϕ
is given by standard XY model and its associated vortices, a staggered background $$\pm \Delta _5$$

±

Δ
5

(or equivalently $$\chi $$
χ
and $$\chi +\pi $$

χ
+
π

in alternating lattice sites) creates a new set of minima for the $$\phi $$
ϕ
field that will support half-vortex excitations. An isolated single engineered “half-vortex” in the $$\chi $$
χ
field in an otherwise uniform background will bind a $$\phi $$
ϕ
-half-vortex. This is similar to the way a p-wave superconducting vortex core binds a Majorana fermion.
Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision
Authors: Pattelli Olivia N. , Diec Dinh Dinh Ly , Guo Wanting , Russi Silvia , Fernandez Daniel 
Published: October 2023

AbstractWe report the molecular basis of Aspergillus fumigatus oryzin, allergen Asp f 13, or alkaline proteinase ALP1, containing the sequence motif His–Asp–Ser of the subtilisin family, structure, and function at atomic detail. Given the resolution of the data (1.06 Å), we use fragment molecular replacement with ideal polyalanine α-helices to determine the first crystal structure of oryzin. We probe the catalytic serine through formation of an irreversible bond to a small molecule compound, specifically labeling it, describing the amino acid residues performing the catalytic function. Defined by a self-processed pro-peptide, the active site architecture shapes up pocket-like subsites that bind to and unveil the S1′–S4′ substrate binding preferences. We use molecular modeling to dock a model of the pro-peptide in the S1–S4 region and to dock collagen along the active site cleft. Opposite to the face harboring the catalytic serine, the enzyme binds to a calcium ion in a binding site created by backbone flipping. We use thermal unfolding to show that this metal ion provides structural stability. With no known host inhibitor identified thus far, this structure may hasten the progress of developing new therapeutic agents for diseases caused by pathogenic fungi.
Uncovering the relationship between gut microbial dysbiosis, metabolomics, and dietary intake in type 2 diabetes mellitus and in healthy volunteers: a multi-omics analysis
Authors: Al Bataineh Mohammad Tahseen , Künstner Axel , Dash Nihar Ranjan , Alsafar Habiba S. , Ragab Mohab , Schmelter Franziska , Sina Christian , Busch Hauke , Ibrahim Saleh Mohamed 
Published: October 2023

AbstractType 2 Diabetes Mellitus has reached epidemic levels globally, and several studies have confirmed a link between gut microbial dysbiosis and aberrant glucose homeostasis among people with diabetes. While the assumption is that abnormal metabolomic signatures would often accompany microbial dysbiosis, the connection remains largely unknown. In this study, we investigated how diet changed the gut bacteriome, mycobiome and metabolome in people with and without type 2 Diabetes.1 Differential abundance testing determined that the metabolites Propionate, U8, and 2-Hydroxybutyrate were significantly lower, and 3-Hydroxyphenyl acetate was higher in the high fiber diet compared to low fiber diet in the healthy control group. Next, using multi-omics factor analysis (MOFA2), we attempted to uncover sources of variability that drive each of the different groups (bacterial, fungal, and metabolite) on all samples combined (control and DM II). Performing variance decomposition, ten latent factors were identified, and then each latent factor was tested for significant correlations with age, BMI, diet, and gender. Latent Factor1 was the most significantly correlated. Remarkably, the model revealed that the mycobiome explained most of the variance in the DM II group (12.5%) whereas bacteria explained most of the variance in the control group (64.2% vs. 10.4% in the DM II group). The latent Factor1 was significantly correlated with dietary intake (q < 0.01). Further analyses of the impact of bacterial and fungal genera on Factor1 determined that the nine bacterial genera (Phocaeicola, Ligilactobacillus, Mesosutterella, Acidaminococcus, Dorea A, CAG-317, Caecibacter, Prevotella and Gemmiger) and one fungal genus (Malassezia furfur) were found to have high factor weights (absolute weight > 0.6). Alternatively, a linear regression model was fitted per disease group for each genus to visualize the relationship between the factor values and feature abundances, showing Xylose with positive weights and Propionate, U8, and 2-Hydroxybutyrate with negative weights. This data provides new information on the microbially derived changes that influence metabolic phenotypes in response to different diets and disease conditions in humans.
A perspective of randomness in a clinical test of olfactory performance
Authors: Lötsch Jörn , Hummel Thomas , Ultsch Alfred 
Published: October 2023

AbstractRandom walks describe stochastic processes characterized by a sequence of unpredictable changes in a random variable with no correlation to past changes. This report describes the random walk component of a clinical sensory test of olfactory performance. The precise definition of this stochastic process allows the establishment of precise diagnostic cut-offs for the identification of olfactory loss. Within the Sniffin`Sticks olfactory test battery, odor discrimination (D) and odor identification (I) are assessed by four- and three-alternative forced-choice designs, respectively. Meanwhile, the odor threshold (T) test integrates a three-alternative forced-choice paradigm within a staircase paradigm with seven turning points. We explored this paradigm through computer simulations and provided a formal description. The odor threshold assessment test consists of two sequential components, the first of which sets the starting point for the second. Both parts can be characterized as biased random walks with significantly different probabilities of moving to higher (11%) or lower (89%) values. The initial odor concentration step for the first phase of the test and the length of the subsequent random walk in the second phase significantly affect the probability of randomly achieving high test scores. Changing the odor concentration from where the starting point determination for the second test part begins has raised the current cut-off for anosmia, represented as T + D + I < 16, from the 87th quantile of random test scores to the 97th quantile. Analogous findings are likely applicable to other sensory tests that use the staircase paradigm characterized as random walk.
Sensorimotor memories influence movement kinematics but not associated tactile processing
Authors: Beyvers Marie C. , Voudouris Dimitris , Fiehler Katja 
Published: October 2023

AbstractWhen interacting with objects, we often rely on visual information. However, vision is not always the most reliable sense for determining relevant object properties. For example, when the mass distribution of an object cannot be inferred visually, humans may rely on predictions about the object’s dynamics. Such predictions may not only influence motor behavior but also associated processing of movement-related afferent information, leading to reduced tactile sensitivity during movement. We examined whether predictions based on sensorimotor memories influence grasping kinematics and associated tactile processing. Participants lifted an object of unknown mass distribution and reported whether they detected a tactile stimulus on their grasping hand during the lift. In Experiment 1, the mass distribution could change from trial to trial, whereas in Experiment 2, we intermingled longer with shorter parts of constant and variable mass distributions, while also providing implicit or explicit information about the trial structure. In both experiments, participants grasped the object by predictively choosing contact points that would compensate the mass distribution experienced in the previous trial. Tactile suppression during movement, however, was invariant across conditions. These results suggest that predictions based on sensorimotor memories can influence movement kinematics but not associated tactile perception.