bluuebunny/crossref_metadata_2025 huggingface dataset:
Genetic optimization design for aerodynamic structure of oblique flow compressor radial inlet chamber in compressed air energy storage system
Authors: Chen Jixiang , Zuo Zhitao , Zhou Xin , Guo Wenbin , Sun Jianting , Chen Haisheng
Published: February 2023

The compressor plays a significant role in the compressed air energy storage (CAES) system, and its performance directly determines the overall efficiency of the system and the economy of energy storage. Internal flow losses and outlet distortion due to poor design of its radial inlet chamber (RIC) geometry can degrade the performance of downstream components and reduce compressor unit performance. In this article, a multiobjective optimization design is carried out for the RIC of the oblique flow compressor in CAES system, and a parametric optimization design method of the RIC annular convergent channel meridian profile is developed. The optimal Latin hypercube experimental design (opt LHD) method is used to generate the sample library, and the radial basis function neural network (RBFNN) is used to establish the surrogate model of each design parameter and RIC performance. The multiobjective optimization is executed by the second‐generation non‐dominated sorting genetic algorithm (NSGA‐II). After optimization, the area of the annular convergent channel of the RIC is expanded, the transition of the meridian profile is smoother, the distortion coefficient of the RIC is reduced by 0.58%, and the total pressure loss coefficient is reduced by 16.45%. By using the optimized RIC, the performance of oblique flow compressor has been improved. Compared with the original model, the total pressure ratio and isentropic efficiency of the whole machine at the design point have been increased by 0.6% and 0.32%, respectively.
Lidar and deep learning reveal forest structural controls on snowpack
Authors: Hojatimalekshah Ahmad , Gongora Joel , Enterkine Josh , Glenn Nancy F , Caughlin T Trevor , Marshall Hans Peter , Hiemstra Christopher A
Published: February 2023

Forest structure has a strong relationship with abiotic components of the environment. For example, canopy morphology controls snow depth through interception and modifies incoming thermal radiation. In turn, snow water availability affects forest growth, carbon sequestration, and nutrient cycling. We investigated how structural diversity and topography affect snow depth patterns across scales. The study site, Grand Mesa, Colorado, is representative of many areas worldwide where declining snowpack and its consequences for forest ecosystems are increasingly an environmental concern. On the basis of a convolution neural network model (R2 of 0.64; root mean squared error of 0.13 m), we found that forest structural and topographic metrics from airborne light detection and ranging (lidar) at fine scales significantly influence snow depth during the accumulation season. Moreover, complex vertically arranged foliage intercepts more snow and results in shallower snow depths below the canopy. Assessing forest structural controls on snow distribution and depth will aid efforts to improve understanding of the ecological and hydrological impacts of changing snow patterns.
The role of option‐based information on StockTwits, options trading volume, and stock returns
Authors: Heng Zin Yau , Leung Henry
Published: February 2023

We examine the relations between activities of multiple information channels for stocks simultaneously covered on the StockTwits social media platform, the options market, and the stock market. First, we show that, for our focal firms, net trade options volume ratio from the options market is positively and significantly related to the bullish sentiment of posts on StockTwits. Second, we find that net trade options volume ratio and bullish posts are positively and significantly related to stock returns. Third, we show that higher agreement amongst the sentiment of posts on StockTwits and net trade options volume ratio for options that are deeply out‐of‐the‐money (high leverage) both predict future stock returns for up to 20 days. This finding is consistent with the explanation that informed investors have an affinity to trade deeply levered options to maximize their returns at the lowest cost.
Interactive association of posttraumatic stress disorder, apolipoprotein ε4 genotype, and age on cognitive functioning
Authors: Lawrence Karen A. , Rippey Colton S. , Welikson Bianca , Pietrzak Robert H. , Adams Thomas G.
Published: February 2023

Background

The ε4 allele of the apolipoprotein (APOE) gene and posttraumatic stress disorder (PTSD) are associated with cognitive deficits. Both associations may vary depending on age. No previous study has examined a possible three‐way interaction between APOE ε4, PTSD, and age on cognitive functioning.

Methods

Data were analyzed from 1244 European‐American U.S. military veterans who participated in the 2011 National Health and Resilience in Veterans Study (NHRVS). Analyses of covariance were used to examine the main effects and interactions of APOE ε4, PTSD, and age on learning/working memory (LWM) and attention/psychomotor (APM) performance.

Results

A significant three‐way interaction between APOE ε4, PTSD, and age on the LWM composite (ηp2 = 0.011) was observed such that the main effect of APOE ε4 on LWM was only significant for older participants with PTSD. A significant two‐way interaction between PTSD and age on the APM composite (ηp2 = 0.011) was observed such that the main effect of PTSD on APM was only significant in older participants.

Conclusion

Older APOE ε4 carriers with probable PTSD showed poorer LWM performance relative to other groups. Aging‐related associations on APM performance were most pronounced in veterans with PTSD. These data are preliminary evidence that identification and treatment of PTSD may be beneficial for individuals at risk for age‐related cognitive impairment.
On the variation of the correction factor of surface velocity with the measurement vertical for shallow flows over rough beds
Authors: Carollo Francesco Giuseppe , Nicosia Alessio , Palmeri Vincenzo , Pampalone Vincenzo , Ferro Vito
Published: February 2023

Considering that water flow energy affects the detachment of soil particles, the transport and deposit of the detached particles, the flow velocity is a key variable governing the soil erosion processes at the hillslope scale. The simple dye‐tracer technique for measuring mean flow velocity can be applied in non‐controlled field applications for which some measurement difficulties (e.g. due to sediment transport, and shallow flows) can occur. The correction factor is usually obtained as the ratio between the mean velocity, deriving from measurements of flow discharge and water depth, and surface velocity. Alternatively, the possibility of using the velocity profile in a given vertical to determine a suitable correction factor has not yet been explored. In this article, the flow velocity measurements were carried out in five verticals having a different distance from the wall of a flume whose bed was covered by hemispheres with different concentrations (9%–64%) and organized in two arrangements (square, staggered). Fifteen runs, characterized by different Reynolds and Froude numbers, were performed and the correction factor αvv was calculated for each vertical. For the axial vertical αvv was independent of the arrangement, decreased with the hemisphere concentration, and increased with both the Froude and Reynolds numbers. Furthermore, αvv decreased from the bank to the flume axis as a result of the varying shape of the velocity profile. The analysis showed that the frequency distributions of the ratio between αvv and its mean value αm were overlaid and αm was used to represent the correction factor, accordingly. A relation of αm with the distance from the flume wall was detected. For the measured velocity profiles having a power shape, the analysis also demonstrated that the αvv values, obtained by fitting the power law to the measurements, were close to both those calculated as the ratio between the mean velocity along the vertical and the surface velocity and their averaged values across the hydraulic section. These three methods give comparable average values of the correction factor, in the range of 0.72–0.75, which are close to the commonly applied value of 0.8. Finally, this investigation demonstrated that a single survey of a power velocity profile allows for obtaining the correction factor accounting for different verticals across the entire hydraulic section.
Morphological and cytochemical characteristics ofVaranus niloticus(Squamata, Varanidae) blood cells
Authors: Soliman Soha A. , Abd‐Elhafeez Hanan H. , Mohamed Nor‐Elhoda , Alrashdi Barakat M. , Alghamdi Abdullah A. A. , Elmansi Ahmed , Salah Abdallah S. , El‐Gendy Samir A. A. , Rutland Catrin S. , Massoud Diaa
Published: February 2023

Varanus niloticusis a lizard residing within the Varanidae family. To date no studies detailing its blood morphology and characteristics have been conducted. This study used histologically stained blood and bone marrow samples to visualize the cells and their characteristics. The erythrocytes were nucleated, these nuclei were located in the middle of the elliptical cells. Hemoglobin filled the erythrocyte cytoplasm. Eosinophils were large cells with lobed nuclei and spherical acidophilic granules. Large granulocytes called heterophils were present and characterized by their fusiform/pleomorphic cytoplasmic granules. Small spherical granulocytes, known as basophils, presented with round, deeply stained metachromatic granules that gave the cytoplasm a dusty or cobblestoned appearance which was able to cover the nucleus, which in turn had an unusual shape. Thrombocytes ranged in shape from ellipsoidal to fusiform. They featured an elliptical, centrally located nucleus and a pale cytoplasm, with small vacuoles, and fine acidophilic granulation. The smallest variety of non‐granular leukocytes was the lymphocytes. Their cytoplasm was sparse, finely granular, light blue, had tiny cytoplasmic projections, featuring a high nucleus: cytoplasm ratio. Larger and smaller sized populations of lymphocytes were distinguished, with the larger cells similar in size to azurophils. In general, the pleomorphic monocytes were the biggest mononuclear leucocytes, displaying cytoplasmic projections. Their nuclei were ovoid, kidney‐ or bean‐shaped, with vacuolated and granular cytoplasms. Round cells were common among the monocytic azurophils, and they had a granular cytoplasm, and their nuclei were typically eccentric. The present research identifies the cell types and morphologies within theVaranus niloticus.

Highlights

H&E, PAS, toluidine blue, methylene blue, and Safranin O stains provided morphological and morphometric descriptions ofVaranus niloticusblood cells from blood smears and bone marrow.

TheVaranus niloticushad nucleated erythrocytes and white blood cells, mostly granulocytes (heterophils, eosinophils, and basophils) and mononuclear cells (azurophils, lymphocytes, and monocytes).

Aquatic vertebrateVaranus niloticushad larger erythrocytes than terrestrial counterparts.

Blood cell morphological and cytochemical features were similar to other reptilian species, with some species‐specific differences, which likely accommodate differing environmental conditions.

These results may help clinical researchers track the pathological conditions and support conservation of these wild animals.
Type of syncope and outcome in Brugada syndrome: A systematic review and meta‐analysis
Authors: Rattanawong Pattara , Kewcharoen Jakrin , Yinadsawaphan Thanaboon , Fatunde Olubadewa A. , Kanitsoraphan Chanavuth , Vutthikraivit Wasawat , Prasitlumkum Narut , Chung Eugene H. , Shen Win‐Kuang
Published: February 2023

Introduction

Brugada syndrome is an inherited arrhythmic disease associated with major arrhythmic events (MAE). The importance of primary prevention of sudden cardiac death (SCD) in Brugada syndrome is well recognized; however, ventricular arrhythmia risk stratification remains challenging and controversial. We aimed to assess the association of type of syncope with MAE via systematic review and meta‐analysis.

Methods

We comprehensively searched the databases of MEDLINE and EMBASE from inception to December 2021. Included studies were cohort (prospective or retrospective) studies that reported the types of syncope (cardiac, unexplained, vasovagal, and undifferentiated) and MAE. Data from each study were combined using the random‐effects, generic inverse variance method of DerSimonian and Laird to calculate the odds ratio (OR) and 95% confidence intervals (CIs).

Results

Seventeen studies from 2005 to 2019 were included in this meta‐analysis involving 4355 Brugada syndrome patients. Overall, syncope was significantly associated with an increased risk of MAE in Brugada syndrome (OR = 3.90, 95% CI: 2.22–6.85, p < .001, I2 = 76.0%). By syncope type, cardiac (OR = 4.48, 95% CI: 2.87–7.01, p < .001, I2 = 0.0%) and unexplained (OR = 4.71, 95% CI: 1.34–16.57, p = .016, I2 = 37.3%) syncope was significantly associated with increased risk of MAE in Brugada syndrome. Vasovagal (OR = 2.90, 95% CI: 0.09–98.45, p = .554, I2 = 70.9%) and undifferentiated syncope (OR = 2.01, 95% CI: 1.00–4.03, p = .050, I2 = 64.6%, respectively) were not.

Conclusion

Our study demonstrated that cardiac and unexplained syncope was associated with MAE risk in Brugada syndrome populations but not in vasovagal syncope and undifferentiated syncope. Unexplained syncope is associated with a similar increased risk of MAE compared to cardiac syncope.
Modeling of Ultrasound Stimulation of Adolescent Pancreas for Insulin Release Therapy
Authors: Saab George , Singh Tania , Chen Andrew W. , Sabetrasekh Parisa , Sharma Karun , Cleary Kevin , Zderic Vesna
Published: February 2023

Objectives

Our previous published studies have focused on safety and effectiveness of using therapeutic ultrasound (TUS) for treatment of type 2 diabetes mellitus (T2DM) in preclinical models. Here we present a set of simulation studies to explore potential ultrasound application schemes that would be feasible in a clinical setting.

Methods

Using the multiphysics modeling tool OnScale, we created two‐dimensional (2D) models of the human abdomen from CT images captured from one normal weight adolescent patient, and one obese adolescent patient. Based on our previous studies, the frequency of our TUS was 1 MHz delivered from a planar unfocused transducer. We tested five different insonation angles, as well as four ultrasound intensities combined with four different duty factors and five durations of application to explore how these variables effect the peak pressure and temperature delivered to the pancreas as well as surrounding tissue in the model.

Results

We determined that ultrasound applied directly from the anterior of the patient abdomen at 5 W/cm2 delivered consistent acoustic pressures to the pancreas at the levels which we have previously found to be effective at inducing an insulin release from preclinical models.

Conclusions

Our modeling work indicates that it may be feasible to non‐invasively apply TUS in clinical treatment of T2DM.
Publisher–Society partnerships to further image accessibility and global inclusivity in the Humanities and Social Sciences: Comparing top‐down and bottom‐up approaches
Authors: Cooper George , Burton Katherine , Black Alejandra , Buti Mokheseng , Richards Geraldine , Herbert Ginny , Lockwood Emma , Remmington Janet
Published: February 2023

Key points

Collaboration between publishers and learned society partners can accelerate and amplify DEIA outcomes.

97 HSS titles have adopted alt‐text publication workflows and this change has been welcomed by journal authors and editors.

Efforts to promote global inclusivity do not always result in greater membership diversity, retention and growth.

Top‐down, publisher‐led DEIA initiatives are effective when they are aligned strategically to pre‐existing society initiatives.

Bottom‐up, member‐led DEIA initiatives benefit from publisher support to mitigate financial and time‐based barriers to active participation.

To reliably track DEIA outcomes, publishers ought to adopt systematic data collection strategies through initiatives like C4 and the Joint Commitment.
Pushing the Room Temperature Continuous‐Wave Operation Limit of GaSb‐Based Interband Cascade Lasers beyond 6 µm
Authors: Nauschütz Josephine , Knötig Hedwig , Weih Robert , Scheuermann Julian , Koeth Johannes , Höfling Sven , Schwarz Benedikt
Published: February 2023

GaSb‐based interband cascade lasers (ICLs) emitting at a center wavelength of 6.12 µm at 20 °C in continuous‐wave operation up to a maximum operating temperature of 40 °C are presented. Pulsed measurements based on broad area devices show improved performance by applying the recently published approach of adjusting the GaInxSb layer thickness in the active region to reduce the valence intersubband absorption. The W‐quantum well design adjustment and the optimization of the electron injector, to rebalance the electron and hole concentrations in the active quantum wells, improved the device performance, yielding room temperature current densities as low as 0.5 kA cm−2 for broad area devices under pulsed operation. As a direct result of this improvement together with optimizations of the waveguide design, the long wavelength limit for GaSb‐based ICLs in continuous‐wave operation could be extended. For an epi‐side down mounted 23 µm wide and 2 mm long device with nine active stages and high‐reflectivity back facet, the threshold power is below 1 W and the optical output power is over 25 mW at 20 °C in continuous‐wave mode. Such low‐threshold and low‐power consumption ICLs are especially attractive for mobile and compact sensing systems.
Treatment patterns in myasthenia gravis: A United States health claims analysis
Authors: Mahic Milada , Bozorg Ali , Rudnik Jan , Zaremba Piotr , Scowcroft Anna
Published: February 2023

Introduction/Aims

Limited knowledge exists on treatment patterns in clinical practice in patients with myasthenia gravis (MG). In this study we examined MG treatment patterns in the United States.

Methods

Adult patients newly diagnosed with MG were identified from the IBM MarketScan insurance claims database. Patients with ≥2 MG International Classification of Disease diagnosis codes ≥3 months apart were retrospectively followed from the date of their first MG diagnosis record or start of treatment with acetylcholinesterase inhibitors (AChEI), intravenous (IV) or subcutaneous (SC) immunoglobulin (Ig), or plasma exchange (PLEx) therapy. Based on treatment received at any time during the follow‐up period, patients were segmented into six main treatment cohorts. Exacerbations and use of IVIg, SCIg, or PLEx after the index date were identified.

Results

During 2010 to 2019, 7,194 patients were followed for up to 10 (median, 2.3) years. Of 6,539 treated patients, 6,462 (99%) were ever treated with AChEI and/or corticosteroids (CS); 95% were first treated with AChEI and/or CS only; 33% received ≥1 nonsteroid immunosuppressive treatment (IST) and 2% received a biologic. During treatment with first IST (n = 2,166), patients experienced 42% and 94% higher incidence rates of exacerbations and IVIg, respectively, compared with AChEI and/or CS (n = 6,242), and 33% and 23% higher, respectively, compared with a second IST (n = 353).

Discussion

Many patients experienced exacerbations and received rescue therapy despite treatment, suggesting current treatments may not provide adequate disease control for some patients and that additional treatment options should be explored.
A genetic approach for the 2‐edge‐connected minimum branch vertices problem
Authors: Carrabs Francesco , Cerulli Raffaele , Laureana Federica , Serra Domenico , Sorgente Carmine
Published: February 2023

This article addresses the 2‐edge‐connected minimum branch vertices problem, a variant of the minimum branch vertices problem in which the spanning subgraph is required to be 2‐edge‐connected for survivability reasons. The problem has been recently introduced and finds application in optical networks design scenarios, where branch vertices are associated to switch devices that allow to split the entering light signals and send them to several adjacent vertices. An exact approach to the problem has been proposed in the literature. In this paper, we formally prove its NP‐completeness and propose a genetic algorithm, which exploits some literature‐provided procedures for efficiently checking and restoring solutions feasibility, and makes use of novel ad‐hoc designed operators aiming to improve their values, reducing the number of branch vertices. The computational tests show that, on the benchmark instances, the genetic algorithm very often finds the optimal solution. Moreover, in order to further investigate the effectiveness and the performance of our algorithm, we generated a new set of random instances where the optimal solution is known a priori.
Multigrid for the dual formulation of the frictionless Signorini problem
Authors: Rovi Gabriele , Kober Bernhard , Starke Gerhard , Krause Rolf
Published: February 2023

We examine the dual formulation of the frictionless Signorini problem for a deformable body in contact with a rigid obstacle. We discretize the problem by means of the finite element method. Since the dual formulation solves directly for the stress variable and is not affected by locking, it is very attractive for many engineering applications. However, it is hard to solve it efficiently, since many challenges arise. First, the stress belongs to the non‐Sobolev space . Second, the matrix block related to the stress is only semi‐positive definite in the incompressible limit. Third, global equality constraints and box‐constraints are enforced. In this paper, we propose a novel and optimal nonlinear multigrid method for the dual formulation of the Signorini problem, that works even in the incompressible limit. We opt for the combination of a truncation of the basis functions strategy and a nonlinear monolithic patch smoother with Robin conditions of parameter . Numerical experiments show that multigrid performance is recovered if is chosen properly. We propose an algorithm to dynamically update the parameter during the multigrid process, in order to provide a near optimal value of .
Gardening for wildlife: A mixed‐methods exploration of the factors underlying engagement in wildlife‐friendly gardening
Authors: García‐Antúnez Oriol , Lindgaard Jens , Lampinen Jussi , Stahl Olafsson Anton
Published: February 2023

Private domestic gardens have immense potential to contribute to urban biodiversity conservation. However, they are divided into small private plots and managed individually by garden owners. Therefore, engagement in wildlife‐friendly gardening (WFG), which entails alternative management and design choices, relies on the individual willingness of each garden owner.

Using an online survey and qualitative walking interviews with garden owners, our study explores individual internal and external factors underlying engagement in WFG. We interpret and reflect on our findings in the context of gardening as a relational practice between people and nature.

Our findings suggest that motivations for gardening play a central role in how internal and external factors promote or impede WFG. For example, motivations towards organic gardening and learning from nature promote WFG, whereas personal and family care and well‐being motivations seem to impede it.

The perceived and actual garden area, as well as self‐reported insufficient knowledge and social norms, covary the most with engagement in WFG. Engagement in WFG relates to people's relationships with nature, as embodied in social norms of community acceptance and cohesion, and care and respect for nature and others.

Future research into pro‐environmental behaviours in gardens should adopt more relational approaches that go beyond the individual self and take better account of feedback between individual actions and social relations.

Read the free Plain Language Summary for this article on the Journal blog.
Preparation and evaluation of aldehyde starch hemostatic microspheres crosslinked with L‐cystine dimethyl ester for ultrarapid rapid hemostasis
Authors: Li Xujian , Chen Xumin , Ji Zhixiao , Pan Luqi , Liu Yi , Yang Xiao , Shi Changcan
Published: February 2023

Rapid hemostasis, biosafety, and adaptability to different bleeding sites are the focus of research on hemostatic materials. In this work, an efficient and simple preparation of aldehyde starch hemostatic microspheres (ASHMs) crosslinked with L‐cystine dimethyl ester was developed. Through a series of physicochemical parameters and in vitro and in vivo hemostatic properties measurements, the results showed that under the optimal crosslinking degree, ASHMs had a regular and uniform spherical shape, and it had a liquid suction capacity of up to 880%. At the same time, the aldehyde groups on its surface can increase the adhesion and aggregation of blood cells, thereby enhancing the hemostatic effect, which can be considered as a synergistic effect. More importantly, ASHMs have good biocompatibility and minimal intradermal irritation. Taken together，ASHMs could be used as potential novel hemostatic materials for surgical treatment.
3D‐printed and foamed triply periodic minimal surface lattice structures for energy absorption applications
Authors: Weber Dylan , Srinivas Sundarram Sriharsha
Published: February 2023

Structures currently used for energy absorption include foams, composites, and honeycombs. Recent studies have indicated the potential of triply periodic minimal surfaces (TPMS) for energy absorption applications as well as weight reduction. This study presents three TPMS lattice structures, namely the Gyroid, Fischer‐Koch S, and PMY, which are fabricated in uniform and graded densities. These structures, created in the MSLattice software are 3D printed using polylactic acid. Subsequently, the 3D‐printed structures undergo a gas foaming process to investigate benefits of higher porosity on energy absorption. The structures are then characterized for porosity, compressive properties, energy absorption, and thermal properties. The results show that the uniform and graded density structures have similar energy absorption values as long as the structures have a similar average density with the PMY structure exhibiting the highest energy absorption value, both in unfoamed and foamed conditions, respectively. The foaming process increased the porosity by 50% but did not improve the energy absorption characteristics of any of the structures with the foamed PMY structures exhibiting the least deviation compared to the unfoamed samples. These foamed TPMS structures are suitable for applications in the automotive and aerospace industry that demand lightweight structures for energy absorption.
Psychometric properties of Persian version of child and youth resilience measure‐revised in adolescents
Authors: Aghebati Asma , Javaherirenani Razieh , Amin Razieh , Pazhooyan Mahdiye , Farahani Hojjatollah , Ahadianfard Pantea
Published: February 2023

Purpose

This study explores the psychometric properties of the Persian version of the Child and Youth Resilience Measure–Revised (CYRM‐R) in adolescent population.

Method

A sample of 323 Iranian adolescents (12–18 years old) completed the CYRM‐R, Resilient Scale (RS), Beck Depression Inventory (BDI‐II), and Mental Health Continuum Short Form (MHC‐SF). Confirmatory factor analysis was conducted to investigate the goodness of fit. Face, content, concurrent validity, and internal consistency were evaluated.

Results

The results showed acceptable face and content validity. Goodness‐of‐fit was adequate and internal consistency (Cronbach's α exceeded .883) was strong. The CYRM‐R score correlated positively to the RS and MHC‐SF total score and negatively to the total score of BDI‐II, supporting the scale's concurrent validity. In addition, Factor analysis confirmed the two‐factor structure of this measure.

Conclusion

The Persian version of the CYRM‐R presents adequate psychometric properties. It is a reliable and valid instrument that can be used to assess resilience in adolescents.
Importance of aspartic acid side chain carboxylate‐arginine interaction in substrate selection of arginine 2,3‐aminomutase BlsG
Authors: Luo Xiangkun , Wang Xiankun , Zhang Lina , Du Aiqin , Deng Zixin , Jiang Ming , He Xinyi
Published: February 2023

The fungicide nucleoside blasticidin S features a β‐arginine, a moiety seldom revealed in the structure of natural products. BlsG, a radical SAM arginine‐2,3‐aminomutase from the blasticidin S biosynthetic pathway, displayed promiscuous activity to three basic amino acids. Here in this study, we demonstrated that BlsG showed high preference toward its natural substrate arginine. The combined structural modeling, steady‐state kinetics, and mutational analyses lead to the detailed understanding of the substrate recognition of BlsG. A single mutation of T340D changed the substrate preference of BlsG leading to a little more preference to lysine than arginine. On the basis of our understanding of the substrate selection of BlsG and bioinformatic analysis, we propose that the D…D motif locationally corresponding to D293 and D330 of KAM is characteristic of lysine 2,3‐aminomutase while the corresponding D…T motif is characteristic of arginine 2,3‐aminomutase. The study may provide a simple way to discern the arginine 2,3‐aminomutase and thus lead to the discovery of new natural compounds with β‐arginine moiety.
Systemic enantioselectivity study of penthiopyrad: enantioselective bioactivity, acute toxicity, degradation and influence on tomato
Authors: Liu Rui , Deng Yue , Wu Di , Liu Yuping , Wang Zikang , Yu Simin , Nie Yufan , Zhu Wentao , Zhou Zhiqiang , Diao Jinling
Published: February 2023

BACKGROUND

In order to promote the green development of agriculture, it is important to study the enantioselective effect of chiral pesticides. The bioactivity of the chiral fungicide penthiopyrad (PEN) racemate and enantiomers against phytopathogens, toxicity to non‐target organisms, effect on tomato fruit growth and maturation, and environmental fate in tomato cultivation were evaluated at an enantioselective level in this study.

RESULTS

The results indicated that at the same efficacy, the optically pure S‐(+)‐PEN could lower the dosage of racemate by 20–96%. The S‐enantiomer had low toxicity to earthworms. Besides, the S‐(+)‐PEN did not cause significant abiotic stress to the tomato and increased fruit fresh weight and size via modulating the contents of plant hormones. However, the content of hydrogen peroxide (H2O2), superoxide (O2−) and malondialdehyde in the R‐enantiomer treatment group was significantly higher than the control group. The effect of the racemate on tomato fruit was between the enantiomers. Furthermore, compared to R‐(−)‐PEN and racemate, the S‐enantiomer degraded more quickly in tomato fruit, leaves, and soil, reducing the danger of human exposure.

CONCLUSION

The S‐enantiomer is highly effective and less toxic. The development of enantiomer pure S‐(+)‐PEN products might be an efficient and low‐risk strategy. The results lay the foundation for comprehensive evaluation and proper application of PEN. © 2023 Society of Chemical Industry.
Anti‐phytopathogenic activity and the mechanisms of phthalides from Angelica sinensis (Oliv.) Diels
Authors: Ding Yan‐Yan , Sun Yu , Luo Xiong‐Fei , Zhang Shao‐Yong , Wang Rui , Yang Zhi‐Gang , Wang Jing‐Ru , Zhang Bao‐Qi , Zhang Zhi‐Jun , Ma Yue , An Jun‐Xia , Zhou Han , Liu Ying‐Qian
Published: February 2023

BACKGROUND

The resistance of traditional chemical fungicides to plant pathogenic fungi and the threats to the safety of humans and the environment highlight an urgent need to find safe and efficient alternatives to chemical fungicides. Owing to the wide spectrum of antifungal activities, low persistence and nontoxicity to mammals and aquatic life, essential oils have considerable potential as low‐risk pesticides. In this study, the essential oil and the main components of Angelica sinensis (Oliv.) Diels (Danggui) were extracted, analyzed by GC–MS, and evaluated for their antifungal activities against six plant pathogenic fungi.

RESULTS

3‐butylidenephthalide (3‐BPH) showed the best antifungal activity against Fusarium graminearum with an EC50 value of 14.35 μg mL−1. The antifungal mechanistic studies revealed that 3‐BPH induced the generation of endogenous ROS to cause lipid peroxidation of the cell membrane and inhibited the biosynthesis of ergosterol, thereby causing the cell membrane damaged to exert its fungicidal activity. Significantly, 3‐BPH could reduce deoxynivalenol production compared to the control.

CONCLUSION

This study demonstrated the potent fungicidal activity of natural phthalide compound 3‐BPH and highlighted its potential as an alternative agent to control F. graminearum. © 2023 Society of Chemical Industry.
A New Fe(III) Complex Derived from Cyclohexane Based Imine Derivative: Studies on H2PO4− Recognition and Anti‐Cancer Activity Against MCF7 and MDA‐MB‐231 Human Breast Cancer Cells
Authors: Taniya Seikh , Khanra Somnath , Bhowmik Arpan Dey , Bandyopadhyay Arindam , Chatterjee Sudeshna , Chattopadhyay Ansuman , Das Debasis
Published: February 2023

An imine derivative, N,N′‐bis‐(2‐hydroxo‐3‐ethoxy‐benzylidene)‐cyclohexane‐1,2‐diamine have been explored for the synthesis of a new Fe(III) complex (F3), the structure of which is confirmed by single crystal X‐Ray diffraction ( SC‐XRD) analysis. The F3 is very sensitive for selective optical recognition of H2PO4−in DMSO/H2O (4/1, v/v) media. The interaction of F3 with H2PO4− allows nano‐molar (91.17 nM) level detection of H2PO4− having association constant, 6.92×104 M−1. In addition, F3 is found to have an efficient anti‐cancer activity against human breast cancer cell line MCF7 and MDA‐MB‐231.
Palladium‐Modified TiO2/MWCNTs for Efficient Carbon Capture and Photocatalytic Reduction of Nitro‐aromatic Derivatives
Authors: Mohamed Yasser Mahmoud A. , Elgohary Elzahraa A. , Rabie Samira T. , Salih Said A. , Fekry Amany M. , El Nazer Hossam A.
Published: February 2023

In this study, modified TiO2 nanocomposites with the noble metal (Ag or Pd) followed by dispersion on multiwall carbon nanotubes (MWCNT) were synthesized and applied in the photocatalytic oxidation of CO at room temperature in the absence of oxygen. The results revealed that the highest active photocatalyst was Pd/TiO2/MWCNT towards CO and p‐nitrophenol (PNP) conversion. The reaction was dependent on the catalyst loading, concentration of tert‐butyl ammonium bromide (TBAB) as co‐catalyst and the reaction time as well as the temperature of their reduction. It was found that the optimal condition for PNP transformed into p‐aminophenol (PAP) and formic acid (HCOOH) was the use of 0.05 wt % of Pd/TiO2/MWCNT nanocatalyst, 2 mol % of TBAB under visible light irradiation condition at room temperature after 1 hour. The as‐prepared photocatalysts were fully characterized using Scanning electron microscope (SEM‐EDX), high resolution transmission electron microscope (HR‐TEM), X‐ray diffraction (XRD) and Brunauer‐Emmett‐Teller (BET). In addition, the band gaps of TiO2 nanoparticles, TiO2/MWCNT and Ag‐ or Pd‐modified TiO2/MWCNT nanocomposites were calculated from diffuse reflectance spectroscopic (DRS) analysis, ensuring the best photocatalytic efficiency. This approach is significantly beneficial for development of new generation of detoxification/transformation catalysts. The probable mechanism of photo‐oxidation of CO by H2O was postulated.
Synthesis, Vibrational Analysis, Electronic Structure Property Investigation and Molecular Simulation of Sulphonamide‐Based Carboxamides against Plasmodium Species
Authors: Asogwa Fredrick C. , Eze Florence U. , Mba Jenavine O. , Ezugwu James A. , Louis Hitler , Gber Terkumbur E. , Ogbuke Sunday C. , Ugwu Mirabel C. , Adeyinka Adedapo S. , Ugwu David I.
Published: February 2023

Carboxamide derivatives containing p‐toluenesulfonamide functionality were synthesized by the environmentally friendly method using zinc chloride catalyst. All the synthesized compounds; 2‐N‐(4‐methylbenzenesulfonyl)‐1‐phenylformamido‐N‐(4‐nitrophenyl) acetamide (MBPNA), 2‐N‐(4‐methylbenzenesulfonyl)‐1‐phenylformamido‐N‐(4‐nitrophenyl)‐3‐phenyl propanamide (MBPNPP), 3‐(1H‐indol‐2‐yl)‐2‐N‐(4‐methylbenzenesulfonyl)‐1‐phenylformamido‐N‐(4‐nitrophenyl) propanamide (HIMBPNP) and 4‐Methyl‐2‐N‐(4‐methylbenzenesulfonyl)‐1‐phenylformamido‐N‐(4‐nitrophenyl) pentanamide (MBPNP) were characterized by FT‐IR, 1H and 13C NMR studies. Density functional theory (DFT) investigations using the B3LYP/6‐311++G (d, p) functional/basis set along with molecular docking simulations were conducted to explore their electronic structure, reactivity indexes and bioactive potentials respectively. The results of the molecular anti‐plasmodal simulation showed that the compounds are very effective drug candidates especially HIMBPNP which among them contains the Indol group. The result of the present research therefore requires further attention as it provides a suitable platform for the discovery and biological assessment of new anti‐malaria drugs.
Protein Dihedral Angle Prediction: The State of the Art
Authors: Gogoi Chimi Rekha , Rahman Aziza , Saikia Bondeepa , Baruah Anupaul
Published: February 2023

The three dimensional native structure plays an important role in determining the function of a protein. However, structure determination is tedious and costly, so prediction of protein three dimensional structures is a very important as well as a challenging task in computational biophysics. Prediction of dihedral angle is particularly helpful for predicting tertiary structure of proteins as knowledge of backbone torsion angles significantly narrow down the conformational search space for tertiary structure prediction. Dihedral angles provide a detailed description of local conformation of a protein. With the advancement of machine learning and other relevant techniques, dihedral angle prediction may establish itself as a fascinating supplement to secondary structure prediction. Over the last two decades, research in this direction has led to development of several dihedral angle prediction methods. In this article we critically review available methods for protein dihedral angle prediction with an emphasis on deep learning based real value angle prediction methods. We believe this review will provide important insights into the state of the art of protein dihedral angle prediction.
Formation and Structural Characterization of Spinel‐Phase Zn2TiO4 Synthesized in a High‐Temperature Solution Approach
Authors: Zhang Zhi , Xue Yun , An Chaonan , Yan Yongde , Xu Wenda , Ma Fuqiu
Published: February 2023

Spinel phase Zn2TiO4 powders were prepared by high‐temperature solution, which is a kind of molten salt (such as KCl melt). The effect of Zn2TiO4 synthesis was explored under different holding time, preparation temperature and the mass ratio of salt to raw material in KCl melt. Through experimental analysis, the synthesis temperature range of Zn2TiO4 phase in KCl molten salt system was from 800 to 1000 °C. Compared with the traditional solid‐state reaction, the stable temperature range of Zn2TiO4 phase in KCl molten salt system was wider. The HRTEM image analysis of calcined product was consistent with the XRD result. The TEM analysis showed that the average particle size of Zn2TiO4 powder was 200 nm. The crystallinity of Zn2TiO4 increased with increasing sintering time and Zn/Ti molar ratio. Compared with LiCl+KCl and LiCl melts, the crystallinity of Zn2TiO4 powder synthesized in KCl molten salt system was better. It is determined that the high‐temperature solution (KCl melt) can be successfully applied for large‐scale synthesis of spinel phase Zn2TiO4.
Synthesis, Characterization, Molecular Docking and in vitro Anticancer Screening of Some Novel Thiophene Derivatives
Authors: Patel Ashish K. , Patel Purvesh R. , Patel Bhavin H. , Shah Ujashkumar A , Soni Jigar Y. , Valand Nikunj , Teli Divya M. , Soni Hemal , Patel Manish B
Published: February 2023

One of the diseases in the 21stcentury is still cancer and there is significant research being done all over the world to find a medicine that is more effective and has fewer adverse effects. More than 19 million new cases of cancer have been reported by global statistics and an estimated 10 million people have died from it in 2020. We continue to work on the development of new pharmacological entities because we are motivated in the research area. We have created novel thiophene derivatives and have screened them against the U87‐MG cell line to see whether they have any anticancer properties. It was observed that the AP‐C12 extract showed the highest inhibition in the U87‐MG cell line (EC50: 9.1 μM) which was a very good comparison to Temozolomide (EC50: 61.2 μM). Similarly, AP‐C7 exhibited considerable potency against the U87‐MG cell line with EC50values of 12.3 μM.
Production and Characterization of Bio‐based Sponges Reinforced with Hypericum perforatum oil (St. John′s Wort Oil) via Pickering Emulsions for Wound Healing Applications
Authors: Nur Parin Fatma , Deveci Sinan
Published: February 2023

Hypericum perforatum oil (HPO) was known as Saint John′s wort oil which has antibacterial properties for medicinal applications. (topically to heal wounds). In this study, Pickering sponges containing HPO have been stabilized using β‐cyclodextrin (β‐CD) natural substance while Polyvinyl alcohol/sodium carboxymethyl cellulose (PVA/CMC) polymer matrices. The β‐CD/HPO inclusion complexes were added to the PVA/CMC sponges in various ratios (1 : 1, 1 : 4, and 1 : 8) and morphological, thermal and physical properties of sponges were investigated based on the ratios. SEM images revealed all Pickering PVA/CMC/HPO sponges has good porosity and PVA/CMC sponges containing (1 : 8 w/v) of β‐CD/HPO indicated the highest porosity. Furthermore, existence of HPO in the sponges were confirmed by FT‐IR analysis. Similarly, thermal stability is increased as the β‐CD/HPO increased. Contact angle value rise from 12.7° to 89.9° as HPO concentration increased, and this value is the ideal hydrophobicity for the skin. Antibacterial efficiency showed good antibacterial activities of Pickering sponges containing the highest amount of HPO (1 : 8 w/v of β‐CD/HPO) against Gram (−) (Escherichia coli), and Gram (+) (Staphylococcus aureus, P. aeruginosa) bacteria with 13–17 mm zone inhibition diameter. All samples showed biocompatibility, and the material with the lowest amount of HPO (1 : 1 w/v of β‐CD/HPO) having the best biocompatibility. The increase in the HPO amount in Pickering sponges caused a decrease in mechanical properties. As a result, the resulting PVA/CMC/HPO Pickering sponges can be utilized in wound dressing applications owing to their imroved antibacterial activity results.
Nanoparticles Mimicking Oxidase Activity and their Application in Synthesis of Neurodegenerative Therapeutic Drug L‐DOPA
Authors: Noori Rubia , Ali Juned , Mirza Kainat , Sardar Meryam
Published: February 2023

Nanozymes are nanomaterials with intrinsic enzyme‐like activity and show high operational stability as compared to native enzymes. They have gathered the attention of researchers due to their unique physico‐chemical properties and diverse applications. In the present study, screening of different nanoparticles (zinc oxide, iron oxide, selenium and titanium oxide) was performed to evaluate their polyphenol oxidase (PPO) activity. PPO is a biotechnologically important enzyme and its application includes wastewater treatment, food processing and synthesis of l‐3,4‐dihydroxyphenylalanine (L‐dopa, a precursor of dopamine neurotransmitter). Out of all nanoparticles used in this study, zinc oxide nanoparticles (ZnO NPs) showed maximum enzyme activity of 75 %. ZnO NPs demonstrated high thermal stability and can be used upto 80°C. The colloidal solution of nanoparticles showed storage stability upto 6 months at room temperature and showed high activity in the pH range of 6–9 as compared to free enzyme. The nanoparticles were reused till 6th cycle retaining more than 80 % oxidase activity. To study its potential as a catalyst, it was used for the synthesis of L‐dopa from L‐tyrosine and a good productivity of 100 mg/L (0.1 g/L) was obtained. Thus, ZnO nanozymes can be used as an alternate to oxidase enzyme for synthesis of this therapeutic drug.
An Experimental and Theoretical Study of the Conformational Stability of Triazinone Fleximers: Quantitative Analysis for Intermolecular Interactions
Authors: Kumar Akhilesh , Singh Praveen , Kumar Ranjeet , Yadav Priyanka , Jaiswal Amit , Kumar Tewari Ashish
Published: February 2023

Synthesis and characterization of triazinone based propylene linked phthalimide and benzimidazole have been carried out for conformational analysis and the study of their quantitative intermolecular interactions. The conformational analyses have been calculated by X‐ray crystallography in the solid state and theoretical calculations in the gaseous state. From the crystal structure and theoretical calculations we have found that all compounds are stable in the folded conformation. These stable conformations are stabilized by different intra and intermolecular interactions, such as C−H⋯O, C−H⋯N, C−H⋯π and π⋯π. Quantitative intermolecular interactions and interactions energy calculations of both compounds have been carried out by Hirshfeld surface analysis.
Magnetic Dispersive Solid‐phase Extraction of Nicosulfuron using Surface Immobilized Molecularly Imprinted Polymer by RAFT Polymerization on Fe3O4/Graphene Oxide Nanosheets
Authors: Piryaei Marzieh , Abolghasemi Mir Mahdi , Jodatvand Sayna
Published: February 2023

In the present work, a new surface‐immobilized molecularly imprinted polymer (MIP) on magnetic graphene oxide adsorbent have been prepared based on reversible addition fragmentation chain transfer (RAFT) polymerization method. Surface‐modified graphene oxide (GO) by Fe3O4 Magnetic nanoparticles allowed for the preparation of the required magnetic nanocomposite and then thin layer of molecularly imprinted polymer containing template (nicosulfuron) was attached on surface of grapheme oxide with covalent immobilization. The synthesized MIP/Fe3O4/GO nanocomposite was used as efficient sorbent for magnetic dispersive solid extraction phase (MDSPE) of nicosulfuron herbicide in water samples. The linearity range of 0.01–100 μg mL−1 of the method was obtained under optimal extraction conditions. The low relative standard deviation (5.3 %) indicated good repeatability and satisfactory percent recovery value (99.7 %) demonstrated the applicability and selectivity of proposed method to waste water samples.
Single‐walled Carbon Nanotubes Dispersed by CO2 Responsive Surfactants for Fabricating High Conductive Epoxy Composites
Authors: Tang Weishan , Shen Yunpeng , Yang Peng , Lin Caiyun , Ke Zhijun , Rao Xiaoping
Published: February 2023

The emerging nanomaterials single‐walled carbon nanotube (SWNTs) with large specific surface area, excellent electrical conductivity and high mechanical strength, has been used to fabricate electronic devices. However, the extremely strong π‐π interactions make SWNTs easy to agglomerate, thus limiting their application. In this work, a novel method was applied to disperse SWNTs by using rigid rosin‐based CO2 responsive surfactant rosin acid dimaleimide choline (R‐BMI‐C). When pH 10.4, SWNTs can be uniformly and stably dispersed, and at pH 6.3, SWNTs aggregated. The dispersed SWNTs was then integrated into diglycidyl ether of bis phenol A (DGEBA) to fabricate high conductive epoxy composites. Their properties were characterized by SEM, TG, high resistivity meters, etc.. The results showed that the modified SWNTs/DGEBA composites obtained an ultra‐low percolation threshold (0.025 wt.%). Compared with the original SWNTs/DGEBA composite, its tensile strength and elastic modulus were enhanced by 17 % and 96 %, respectively, when the SWNTs content was 0.5 wt.%.