bluuebunny/crossref_metadata_2025 huggingface dataset:
Use of the Modified Ramberg-Osgood Material Model to Predict Dynamic Modulus Master Curves of Asphalt Mixtures
Authors: Primusz Péter , Tóth Csaba
Published: January 2023

Dynamic modulus master curves are usually constructed by using sigmoid functions, but the coefficients of these functions are not independent of each other. For this reason, it is not possible to clearly identify their physical mean. Another way of describing the dynamic modulus master curves is to choose the Ramberg-Osgood (RAMBO) material model, which is also well-suited for modelling the cyclic behaviour of soils. The Ramberg-Osgood model coefficients are completely independent of each other, so the evaluation of the fitted curve is simple and straightforward. This paper deals with the application of the Ramberg-Osgood material model compared to the usual techniques for constructing a master curve, determining the accuracy in describing the material behaviour of asphalt mixtures, and seeking any surplus information that cannot be derived by traditional techniques. Because the dynamic modulus and phase angle master curves are strictly related, in the present study, the asymmetric bell-shaped frequency curve of Toranzos was used to describe the phase angle for four types of asphalt mixtures (RmB, PmB, RA, and NB). The results show that the RAMBO model is a good alternative to the sigmoid function in describing the master curve of the dynamic modulus. We successfully used the Toranzos asymmetric bell-shaped frequency curve to describe the phase angle master curve. We also found a promising relationship between the independent RAMBO model parameters and the physical properties of the investigated binders, but this requires further research.
Sizing of the Motor Geometry for an Electric Aircraft Propulsion Switched Reluctance Machine Using a Reluctance Mesh-Based Magnetic Equivalent Circuit
Authors: Watthewaduge Gayan , Bilgin Berker
Published: January 2023

The switched reluctance motor (SRM) is a promising candidate for electric propulsion systems. In the design process of an SRM, the motor geometry needs to be determined. Using the finite element method (FEM) might be time-consuming for the sizing of the motor geometry. As an alternative, electromagnetic models based on a magnetic equivalent circuit (MEC) can be utilized for the sizing of an SRM. MEC models require fewer computational resources and can help determine the electromagnetic performance with reasonable accuracy. Using the conventional MEC method for SRM sizing might be challenging since the flux pattern inside the motor should be changed for different motor dimensions. In order to address this challenge, this paper applies a reluctance mesh-based MEC technique to determine the geometry of a three-phase 12/16 SRM for a high-lift motor in the NASA Maxwell X-57 electric aircraft. A comprehensive reluctance mesh-based MEC model is developed for this purpose. Both the static and dynamic characteristics of the SRM geometry are evaluated using the reluctance mesh-based MEC method. The determined geometry is verified using the results computed from FEM.
LQR Trajectory Tracking Control of Unmanned Wheeled Tractor Based on Improved Quantum Genetic Algorithm
Authors: Fan Xin , Wang Junyan , Wang Haifeng , Yang Lin , Xia Changgao
Published: January 2023

In the process of trajectory tracking using the linear quadratic regulator (LQR) for driverless wheeled tractors, a weighting matrix optimization method based on an improved quantum genetic algorithm (IQGA) is proposed to solve the problem of weight selection. Firstly, the kinematic model of the wheeled tractor is established according to the Ackermann steering model, and the established model is linearized and discretized. Then, the quantum gate rotation angle adaptive strategy is optimized to adjust the rotation angle required for individual evolution to ensure a timely jumping out of the local optimum. Secondly, the populations were perturbed by the chaotic perturbation strategy and Hadamard gate variation according to their dispersion degree in order to increase their diversity and search accuracy, respectively. Thirdly, the state weighting matrix Q and the control weighting matrix R in LQR were optimized using IQGA to obtain control increments for the trajectory tracking control of the driverless wheeled tractor with circular and double-shifted orbits. Finally, the tracking simulation of circular and double-shifted orbits based on the combination of Carsim and Matlab was carried out to compare the performance of LQR optimized by five algorithms, including traditional LQR, genetic algorithm (GA), particle swarm algorithm (PSO), quantum genetic algorithm (QGA), and IQGA. The simulation results show that the proposed IQGA speeds up the algorithm’s convergence, increases the population’s diversity, improves the global search ability, preserves the excellent information of the population, and has substantial advantages over other algorithms in terms of performance. When the tractor tracked the circular trajectory at 5 m/s, the root mean square error (RMSE) of four parameters, including speed, lateral displacement, longitudinal displacement, and heading angle, was reduced by about 30%, 1%, 55%, and 3%, respectively. When the tractor tracked the double-shifted trajectory at 5 m/s, the RMSE of the four parameters, such as speed, lateral displacement error, longitudinal displacement error, and heading angle, was reduced by about 32%, 25%, 37%, and 1%, respectively.
Teaching and Learning Mathematics in Primary Education: The Role of ICT-A Systematic Review of the Literature
Authors: Rodríguez-Jiménez Carmen , de la Cruz-Campos Juan-Carlos , Campos-Soto María-Natalia , Ramos-Navas-Parejo Magdalena
Published: January 2023

Nowadays, ICT play a fundamental role in education, as they are essential in all areas of knowledge at any educational stage. Specifically, in the area of mathematics, within the Primary Education stage, they are also very valid resources. This is demonstrated by the latest scientific studies. In recent times, the scientific literature has provided evidence of all this through different research studies. The aim of this paper is to analyze all those publications that deal with the teaching–learning processes of mathematics through ICT in primary education. The aim is to show the current state of the scientific literature and what elements and aspects to highlight are common to the documents analyzed. By means of the systematic literature review method, we analyzed 11 articles indexed in Scopus and the Web of Science, with the result that the use of ICT in this area is still scarce, as the volume of publications in this respect is very low. This could also indicate a prevalence of traditional methodologies associated with the teaching of mathematics that could hinder students’ acquisition of mathematical competence. However, those studies that show the use of ICT demonstrate that its use leads to an improvement in performance, motivation, and problem solving.
Multi-Lane Traffic Load Clustering Model for Long-Span Bridge Based on Parameter Correlation
Authors: Zhao Yue , Guo Xuelian , Su Botong , Sun Yamin , Zhu Yiyun
Published: January 2023

Traffic loads are the primary external loads on bridges during their service life. However, an accurate analysis of the long-term effect of the operating traffic load is difficult because of the diversity of traffic flow in terms of vehicle type and intensity. This study established a traffic load simulation method for long-span bridges based on high authenticity traffic monitoring data, and an improved k-means clustering algorithm and Correlated variables Sampling based on Sobol sequence and Copula function (CSSC) sampling method. The monitoring traffic data collected through a weigh-in-motion (WIM) system was processed to generate a multi-lane stochastic traffic flow. The dynamic response of a prototype suspension bridge under a traffic load was analyzed. The results show that the traffic load can be divided into clusters with identical distribution characteristics using a clustering algorithm. Combined with CSSC sampling, the generated traffic flow can effectively represent daily traffic and vehicle characteristics, which improves the accuracy of the assessment of the loads long-term effect. The dynamic response of the bridge to different traffic flows varied significantly. The maximum and minimum vertical displacement of the main girder was 0.404 m and 0.27 m, respectively. The maximum and minimum bending stresses of the short suspender were 50.676 MPa and 28.206 MPa, respectively. The maximum equivalent bending stress and axial stress were 16.068 MPa and 10.542 MPa, respectively, whereas the minimum values were 9.429 MPa and 8.679 MPa, respectively. These differences directly influence the short and long-term evaluation of bridge components. For an accurate evaluation of the bridge operation performance, the traffic flow density must be considered.
Analytical Investigation of Some Time-Fractional Black–Scholes Models by the Aboodh Residual Power Series Method
Authors: Liaqat Muhammad Imran , Akgül Ali , Abu-Zinadah Hanaa
Published: January 2023

In this study, we use a new approach, known as the Aboodh residual power series method (ARPSM), in order to obtain the analytical results of the Black–Scholes differential equations (BSDEs), which are prime for judgment of European call and put options on a non-dividend-paying stock, especially when they consist of time-fractional derivatives. The fractional derivative is considered in the Caputo sense. This approach is a combination of the Aboodh transform and the residual power series method (RPSM). The suggested approach is based on a new version of Taylor’s series that generates a convergent series as a solution. The advantage of our strategy is that we can use the Aboodh transform operator to transform the fractional differential equation into an algebraic equation, which decreases the amount of computation required to obtain the solution in a subsequent algebraic step. The primary aspect of the proposed approach is how easily it computes the coefficients of terms in a series solution using the simple limit at infinity concept. In the RPSM, unknown coefficients in series solutions must be determined using the fractional derivative, and other well-known approximate analytical approaches like variational iteration, Adomian decomposition, and homotopy perturbation require the integration operators, which is challenging in the fractional case. Moreover, this approach solves problems without the need for He’s polynomials and Adomian polynomials, so the small size of computation is the strength of this approach, which is an advantage over various series solution methods. The efficiency of the suggested approach is verified by results in graphs and numerical data. The recurrence errors at various levels of the fractional derivative are utilized to demonstrate the convergence evidence for the approximative solution to the exact solution. The comparison study is established in terms of the absolute errors of the approximate and exact solutions. We come to the conclusion that our approach is simple to apply and accurate based on the findings.
Jensen–Mercer and Hermite–Hadamard–Mercer Type Inequalities for GA-h-Convex Functions and Its Subclasses with Applications
Authors: Fahad Asfand , Ayesha  , Wang Yuanheng , Butt Saad Ihsaan
Published: January 2023

Many researchers have been attracted to the study of convex analysis theory due to both facts, theoretical significance, and the applications in optimization, economics, and other fields, which has led to numerous improvements and extensions of the subject over the years. An essential part of the theory of mathematical inequalities is the convex function and its extensions. In the recent past, the study of Jensen–Mercer inequality and Hermite–Hadamard–Mercer type inequalities has remained a topic of interest in mathematical inequalities. In this paper, we study several inequalities for GA-h-convex functions and its subclasses, including GA-convex functions, GA-s-convex functions, GA-Q-convex functions, and GA-P-convex functions. We prove the Jensen–Mercer inequality for GA-h-convex functions and give weighted Hermite–Hadamard inequalities by applying the newly established Jensen–Mercer inequality. We also establish inequalities of Hermite–Hadamard–Mercer type. Thus, we give new insights and variants of Jensen–Mercer and related inequalities for GA-h-convex functions. Furthermore, we apply our main results along with Hadamard fractional integrals to prove weighted Hermite–Hadamard–Mercer inequalities for GA-h-convex functions and its subclasses. As special cases of the proven results, we capture several well-known results from the relevant literature.
Common Best Proximity Points and Completeness of ℱ−Metric Spaces
Authors: Zhou Mi , Saleem Naeem , Ali Basit , Mohsin Misha , López de Hierro Antonio Francisco Roldán
Published: January 2023

In this paper, we introduce three classes of proximal contractions that are called the proximally λ−ψ−dominated contractions, generalized ηβγ−proximal contractions and Berinde-type weak proximal contractions, and obtain common best proximity points for these proximal contractions in the setting of F−metric spaces. Further, we obtain the best proximity point result for generalized α−φ−proximal contractions in F−metric spaces. As an application, fixed point and coincidence point results for these contractions are obtained. Some examples are provided to support the validity of our main results. Moreover, we obtain a completeness characterization of the F−metric spaces via best proximity points.
Segmentation and Analysis Emphasizing Neonatal MRI Brain Images Using Machine Learning Techniques
Authors: Saladi Saritha , Karuna Yepuganti , Koppu Srinivas , Reddy Gudheti Ramachandra , Mohan Senthilkumar , Mallik Saurav , Qin Hong
Published: January 2023

MRI scanning has shown significant growth in the detection of brain tumors in the recent decade among various methods such as MRA, X-ray, CT, PET, SPECT, etc. Brain tumor identification requires high exactness because a minor error can be life-threatening. Brain tumor disclosure remains a challenging job in medical image processing. This paper targets to explicate a method that is more precise and accurate in brain tumor detection and focuses on tumors in neonatal brains. The infant brain varies from the adult brain in some aspects, and proper preprocessing technique proves to be fruitful to avoid miscues in results. This paper is divided into two parts: In the first half, preprocessing was accomplished using HE, CLAHE, and BPDFHE enhancement techniques. An analysis is the sequel to the above methods to check for the best method based on performance metrics, i.e., MSE, PSNR, RMSE, and AMBE. The second half deals with the segmentation process. We propose a novel ARKFCM to use for segmentation. Finally, the trends in the performance metrics (dice similarity and Jaccard similarity) as well as the segmentation results are discussed in comparison with the conventional FCM method.
First-in-Human Study to Investigate the Safety Assessment of Peri-Implant Soft Tissue Regeneration with Micronized-Gingival Connective Tissue: A Pilot Case Series Study
Authors: I Takashi , Noda Sawako , Ohba Seigo , Asahina Izumi , Sumita Yoshinori
Published: January 2023

Background: We have recently proposed an alternative strategy of free gingival graft (FGG) and connective tissue graft (CTG) using micronized-gingival connective tissues (MGCTs). The advantage of this strategy is that MGCTs from a small piece of maxillary tuberosity can regenerate the keratinized tissue band. However, safety and efficacy have not yet been established in patients. This clinical study was a pilot case series, and the objective was to assess the safety and the preliminary efficacy of MGCTs on peri-implant mucosa regeneration. Methods: This was a pilot interventional, single-center, first-in-human (FIH), open (no masking), uncontrolled, and single-assignment study. A total of 4 patients who needed peri-implant soft tissues reconstruction around dental implants received transplantation of atelocollagen-matrix with MGCTs micronized by the tissue disruptor technique. The duration of intervention was 4 weeks after surgery. Results: This first clinical study demonstrated that using MGCTs did not cause any irreversible adverse events, and it showed the preliminary efficacy for peri-implant soft tissues reconstruction in dental implant therapy. Conclusions: Though further studies are needed on an appropriate scale, as an alternative strategy of FGG or CTG, MGCTs might be promising for peri-implant mucosa reconstruction without requiring a high level of skills and morbidity to harvest graft tissues.
Permeate Flux Enhancement in Air Gap Membrane Distillation Modules with Inserting Λ-Ribs Carbon-Fiber Open Slots
Authors: Ho Chii-Dong , Chen Luke , Yang Yan-Ling , Chen Shih-Ting , Lim Jun Wei , Chen Zheng-Zhong
Published: January 2023

A novel design of an air gap membrane distillation (AGMD) module was proposed to enhance the permeate flux improvement for the desalination of pure water productivity. The modeling equations for predicting permeate flux in the AGMD module by inserting Λ-ribs carbon-fiber open slots under various hydrodynamic angles were developed theoretically and experimentally. The temperature distributions of both hot and cold feed streams were represented graphically with the hot saline flow rate, inlet saline temperature, and carbon-fiber hydrodynamic angles as parameters. The results showed a good agreement between the experimental results and theoretical predictions. Designed by inserting Λ-ribs carbon-fiber open slots into the flow channel, the membrane distillation module was implemented to act as an eddy promoter and yield an augmented turbulence flow. The effect of Λ-ribs carbon-fiber open slots not only assured the membrane stability by preventing vibration but also increased the permeate flux by diminishing the temperature polarization of the thermal boundary layer. The permeate flux improvement by inserting Λ-ribs carbon-fiber open slots in the AGMD module provided the maximum relative increment of up to 15.6% due to the diminution of the concentration polarization effect. The experimental data was incorporated with the hydrodynamic angle of Λ-ribs carbon-fiber open slots to correlate the enhancement factor with the Nusselt numbers to confirm the theoretical predictions. The accuracy derivation between the experimental results and theoretical predictions was pretty good, within 9.95≤E≤1.85. The effects of operating and designing parameters of hot saline flow rate, inlet saline temperature, and hydrodynamic angle on the permeate flux were also delineated by considering both the power consumption increment and permeate flux enhancement.
All-d-Metal Heusler Alloys: A Review
Authors: Bachagha Tarek , Suñol Joan-Josep
Published: January 2023

Heusler alloy research has increased considerably in recent years. This is mostly due to their strong desire to develop future smart device applications. However, many limiting variables remain for researchers to overcome in order to enhance their functional properties. The poor mechanical properties of these alloys restrict their use as solid-state cooling materials in magnetic refrigeration devices. A promising strategy, resulting in novel compounds with better mechanical properties and substantial magnetocaloric effects, is favoring the d–d hybridization with transition-metal elements to replace p–d hybridization. The term given to these materials is “all-d-metal”. In light of recent experimental results of the magnetocaloric effect and the increased mechanical characteristics in these alloys (with complex crystallographic behavior due to off-stoichiometry and disorder), a review of this advanced functional behavior is offered. Moreover, the impact of the substitution of transition metal for the p-group to increase mechanical ductility and considerable magnetocaloric effects has also been addressed. These Heusler alloys are a potential new class of materials for technological applications because of their optimum functional behavior. Finally, we highlighted the potential challenges and unsolved issues in order to guide future studies on this topic.
Numerical Study of Gas Flow in Super Nanoporous Materials Using the Direct Simulation Monte-Carlo Method
Authors: Shariati Vahid , Roohi Ehsan , Ebrahimi Amin
Published: January 2023

The direct simulation Monte Carlo (DSMC) method, which is a probabilistic particle-based gas kinetic simulation approach, is employed in the present work to describe the physics of rarefied gas flow in super nanoporous materials (also known as mesoporous). The simulations are performed for different material porosities (0.5≤ϕ≤0.9), Knudsen numbers (0.05≤Kn≤1.0), and thermal boundary conditions (constant wall temperature and constant wall heat flux) at an inlet-to-outlet pressure ratio of 2. The present computational model captures the structure of heat and fluid flow in porous materials with various pore morphologies under rarefied gas flow regime and is applied to evaluate hydraulic tortuosity, permeability, and skin friction factor of gas (argon) flow in super nanoporous materials. The skin friction factors and permeabilities obtained from the present DSMC simulations are compared with the theoretical and numerical models available in the literature. The results show that the ratio of apparent to intrinsic permeability, hydraulic tortuosity, and skin friction factor increase with decreasing the material porosity. The hydraulic tortuosity and skin friction factor decrease with increasing the Knudsen number, leading to an increase in the apparent permeability. The results also show that the skin friction factor and apparent permeability increase with increasing the wall heat flux at a specific Knudsen number.
Structural Characterization of BIAN Type Molecules Used in Viscosity Reduction of Alkyl Magnesium Solutions
Authors: Schwarz Julia Felicitas , Gadermayr Lukas , Redl Samuel , Holtrichter-Rößmann Thorsten , Paulik Christian , Schwarzinger Clemens
Published: January 2023

N1,N2-diphenylacenaphthylene-1,2-diimines (BIANs) have been used to reduce the undesired high viscosity of alkyl magnesium solutions, which are known to form polymeric structures. In order to understand the mechanisms, analyses of the BIAN alkyl magnesium solutions have been carried out under inert conditions with SEC-MS, NMR, and FTIR and were compared to the structures obtained from HPLC-MS, FTIR, and NMR after aqueous workup. While viscosity reduction was shown for all BIAN derivatives used, only the bis (diisopropyl)-substituted BIAN could be clearly assigned to a single reaction product, which also could be reused without loss of efficiency or decomposition. All other derivatives have been shown to behave differently, even under inert conditions, and decompose upon contact with acidic solvents. While the chemical reactions observed after the workup of the used BIANs are dominated by (multiple) alkylation, mainly on the C = N double bond, the observation of viscosity reduction cannot be assigned to this reaction alone, but to the interaction of the nitrogen atoms of BIANs with the Mg of the alkyl magnesium polymers, as could be shown by FTIR and NMR measurements under inert conditions.
Genome Investigation and Functional Annotation of Lactiplantibacillus plantarum YW11 Revealing Streptin and Ruminococcin-A as Potent Nutritive Bacteriocins against Gut Symbiotic Pathogens
Authors: Aziz Tariq , Naveed Muhammad , Makhdoom Syeda Izma , Ali Urooj , Mughal Muhammad Saad , Sarwar Abid , Khan Ayaz Ali , Zhennai Yang , Sameeh Manal Y. , Dablool Anas S. , Alharbi Amnah A. , Shahzad Muhammad , Alamri Abdulhakeem S. , Alhomrani Majid
Published: January 2023

All nutrient-rich feed and food environments, as well as animal and human mucosae, include lactic acid bacteria known as Lactobacillus plantarum. This study reveals an advanced analysis to study the interaction of probiotics with the gastrointestinal environment, irritable bowel disease, and immune responses along with the analysis of the secondary metabolites’ characteristics of Lp YW11. Whole genome sequencing of Lp YW11 revealed 2297 genes and 1078 functional categories of which 223 relate to carbohydrate metabolism, 21 against stress response, and the remaining 834 are involved in different cellular and metabolic pathways. Moreover, it was found that Lp YW11 consists of carbohydrate-active enzymes, which mainly contribute to 37 glycoside hydrolase and 28 glycosyltransferase enzyme coding genes. The probiotics obtained from the BACTIBASE database (streptin and Ruminococcin-A bacteriocins) were docked with virulent proteins (cdt, spvB, stxB, and ymt) of Salmonella, Shigella, Campylobacter, and Yersinia, respectively. These bacteria are the main pathogenic gut microbes that play a key role in causing various gastrointestinal diseases. The molecular docking, dynamics, and immune simulation analysis in this study predicted streptin and Ruminococcin-A as potent nutritive bacteriocins against gut symbiotic pathogens.
A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
Authors: Huang Jiahui , Ecker Gerhard F.
Published: January 2023

The discovery of the first ATP-binding cassette (ABC) transporter, whose overexpression in cancer cells is responsible for exporting anticancer drugs out of tumor cells, initiated enormous efforts to overcome tumor cell multidrug resistance (MDR) by inhibition of ABC-transporter. Because of its many physiological functions, diverse studies have been conducted on the mechanism, function and regulation of this important group of transmembrane transport proteins. In this review, we will focus on the structural aspects of this transporter superfamily. Since the resolution revolution of electron microscope, experimentally solved structures increased rapidly. A summary of the structures available and an overview of recent structure-based studies are provided. More specifically, the artificial intelligence (AI)-based predictions from AlphaFold-2 will be discussed.
Influence of Methods of Corn Starch Modification and Used Sweetener on the Functional Properties of Blackberry Jelly-like Dessert
Authors: Włodarczyk-Stasiak Marzena , Mazurek Artur , Kowalski Radosław
Published: January 2023

A study was conducted on selected physicochemical properties of blackberry jelly-like desserts (kissel) prepared from physically modified starches (with various degrees of inhibition) and chemically modified starches (with various degrees of cross-linking). The desserts were conventionally sweetened with saccharose (S) or, as a dietary alternative, xylitol (X). The characteristics of changes in the viscosity of the kissels as a function of temperature and time were determined. It was noted that regardless of the sweetener used, the viscosity of the kissels increased with the decreasing degree of inhibition (high < medium < low). Regardless of the kind of modification of the starch used for the preparation of the kissels and of the kind of sweetener, thixotropy was observed. Desserts prepared from inhibited starch with xylitol (CL + X) were characterised by the biggest range of their hysteresis loop. Progressing retrogradation was noted with the decrease in the temperature of the experiment (+20 °C and +4 °C). After 7 days of storage, kissels sweetened with saccharose were characterised by a low transparency, which may indicate retarded retrogradation; however, on day 28, the transparency significantly increased, exceeding the values of transmittance for samples sweetened with xylitol. The tendency towards syneresis was tested at +4 °C and −22 °C. The substitution of saccharose with xylitol only caused a slight modification of viscosity. Regardless of the sweetener used and of the level of starch inhibition, lower ranges of the hysteresis loop were noted (apart from CL + X) than in the case of kissels obtained from chemically modified starches. Distinctly lower values of kissel “aging” indices were noted in the case of samples obtained from inhibited starches, and their colour did not significantly differ in relation to the dessert prepared from native starch.
A Double-Layer Hydrogel Dressing with High Mechanical Strength and Water Resistance Used for Drug Delivery
Authors: Liu Fangzhe , Wang Zihan , Guo Hui , Li Haichao , Chen Yulan , Guan Shuang
Published: January 2023

Hydrogel dressings provide a moist wound healing environment, absorb the exudates of the wound, and have better biocompatibility than traditional dressings. However, it is still difficult to meet the needs of modern medicine due to the defects in drug burst release, weak mechanical strength, and poor water retention. To solve these problems, we developed a double-layer (DL) hydrogel based on β-cyclodextrin polymer (β-CDP), poly(vinyl alcohol) (PVA), and carboxymethyl cellulose sodium (CMC) via a layer-by-layer method. Inspired by natural coconut, this hydrogel consisted of a drug release layer (DRL) and a mechanical support layer (MSL). In our design, the introduction of β-CDP into the DRL slowed the drug release rate of the DL hydrogel. Furthermore, the mechanical strength of the hydrogel was improved by immersing the MSL in a calcium chloride/boric acid solution. Combining these two layers, the tensile strength and elongation at break of the DL hydrogel reached 1504 kPa and 400%, respectively. More interestingly, the release mechanism of DL hydrogel conformed to the diffusion–relaxation–erosion model, which was different from traditional hydrogel dressings. Therefore, the as-prepared DL structure represents a feasible solution for fabricating high-performance mechanical hydrogel dressings with sustained drug release properties, and the DL hydrogel has potential to be used for medical dressings applied in daily life.
Isotopic and Elemental Fingerprint of Edible Egg Parts—The Health Risk Assessment Based on Potentially Toxic Elements Content
Authors: Cristea Gabriela , Dehelean Adriana , Puscas Romulus , Hategan Ariana Raluca , Magdas Dana Alina
Published: January 2023

The present study investigated the isotopic and elemental profile (by IRMS and ICP–MS) of edible egg parts (29 egg whites and 29 yolks) mainly collected from Romania. In order to differentiate the egg white and yolk coming from different hen rearing systems (backyard and barn), Partial Least Square-Discriminant Analysis (PLS-DA) models were developed. The models’ accuracies for the discrimination according to the hen growing system were 96% for egg white and 100% for egg yolk samples, respectively. Elements that proved to have the highest discrimination power for both egg white and yolk were the following: δ13C, Li, B, Mg, K, Ca, Mn, Fe, Co, Zn, Rb, Sr, Mo, Ba, La, Ce, and Pb. Nevertheless, the important compositional differentiation, in terms of essential mineral content, between the edible egg parts (egg white and egg yolk) were also pointed out. The estimated daily intake (EDI), the target hazard quotient (THQ) for Cr, Mn, Fe, Co, Ni, Cu, Zn, Se, Cd, Pb, and As, as well as the hazard index (HI) were used to assess non-carcinogenic human health risks from egg consumption. The obtained results showed no noticeable health risks related to egg consumption for humans from the point of view of the potentially toxic metals.
Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang
Authors: Grigorenko Bella L. , Polyakov Igor V. , Nemukhin Alexander V.
Published: January 2023

We report the results of a computational study of the mechanism of the light-induced chemical reaction of chromophore hydration in the fluorescent protein Dreiklang, responsible for its switching from the fluorescent ON-state to the dark OFF-state. We explore the relief of the charge-transfer excited-state potential energy surface in the ON-state to locate minimum energy conical intersection points with the ground-state energy surface. Simulations of the further evolution of model systems allow us to characterize the ground-state reaction intermediate tentatively suggested in the femtosecond studies of the light-induced dynamics in Dreiklang and finally to arrive at the reaction product. The obtained results clarify the details of the photoswitching mechanism in Dreiklang, which is governed by the chemical modification of its chromophore.
Two New Compounds from the Fungus Xylaria nigripes
Authors: Long Hongping , Zhou Siqian , Li Lanqing , Li Jing , Liu Jikai
Published: January 2023

In the process of discovering more neural-system-related bioactive compounds from Xylaria nigripes, xylariamino acid A (1), a new amino acid derivative, and a new isovaleric acid phenethyl ester (2) were isolated and identified. Their structures and absolute configurations were determined by analyses of IR, HRESIMS, NMR spectroscopic data, and gauge-independent atomic orbital (GIAO) NMR calculation, as well as electronic circular dichroism (ECD) calculation. The isolated compounds were evaluated for their neuroprotective effects against damage to PC12 cells by oxygen and glucose deprivation (OGD). Compounds 1 and 2 can increase the viability of OGD-induced PC12 cells at all tested concentrations. Moreover, compound 2 (1 μmol L−1) can significantly reduce the percentage of apoptotic cells.
Polyoxa- and Polyazamacrocycles Incorporating 6,7-Diaminoquinoxaline Moiety: Synthesis and Application as Tunable Optical pH-Indicators in Aqueous Solution
Authors: Kurashov Igor A. , Kharlamova Alisa D. , Abel Anton S. , Averin Alexei D. , Beletskaya Irina P.
Published: January 2023

Synthetic approach to fluorescent polyaza- and polyoxadiazamacrocycles comprising a structural fragment of 6,7-diamino-2,3-diphenylquinoxaline has been elaborated using Pd-catalyzed amination providing target compounds in yields up to 77%. A series of nine novel N- and N,O-containing macrocyclic ligands differing by the number of donor sites and cavity size has been obtained. These compounds possess well-pronounced fluorescent properties with emission maxima in a blue region in aprotic solvents and high quantum yields of fluorescence, while in proton media, fluorescence shifts towards the green region of the spectrum. Using macrocycles 5c and 5e as examples, we have shown that such compounds can serve as dual-channel (colorimetric and fluorimetric) pH indicators in water media, with pH transition point and response being dependent on the macrocycle structure due to different sequences of protonation steps.
Influence of the Enzymatic Hydrolysis Using Flavourzyme Enzyme on Functional, Secondary Structure, and Antioxidant Characteristics of Protein Hydrolysates Produced from Bighead Carp (Hypophthalmichthys nobilis)
Authors: Alahmad Kamal , Noman Anwar , Xia Wenshui , Jiang Qixing , Xu Yanshun
Published: January 2023

In the current study, bighead carp fish were used in conjunction with the flavourzyme enzyme to obtain (FPH) fish protein hydrolysates. The optimum conditions of the hydrolysis process included an enzyme/substrate ratio of 4% and a temperature of 50 °C and pH of 6.5. The hydrolysis time was studied and investigated at 1, 3, and 6 h, and the (DH) degree of hydrolysis was recorded at 16.56%, 22.23%, and 25.48%, respectively. The greatest yield value was 17.83% at DH 25.48%. By increasing the DH up to 25.48%, the crude protein and total amino acid composition of the hydrolysate were 88.19% and 86.03%, respectively. Moreover, more peptides with low molecular weight were formed during hydrolysis, which could enhance the functional properties of FPH, particularly the solubility property ranging from 85% to 97%. FTIR analysis revealed that enzymatic hydrolysis impacted the protein’s secondary structure, as indicated by a remarkable wavelength of amide bands. Additionally, antioxidant activities were investigated and showed high activity of DDPH radical scavenging, and hydroxyl radical scavenging demonstrated remarkable activity. The current findings demonstrate that the functional, structural, and antioxidant characteristics of FPH might make it an excellent source of protein and suggest potential applications in the food industry.
Identifying Dopamine D3 Receptor Ligands through Virtual Screening and Exploring the Binding Modes of Hit Compounds
Authors: Jin Hongshan , Wu Chengjun , Su Rui , Sun Tiemin , Li Xingzhou , Guo Chun
Published: January 2023

The dopamine D3 receptor (D3R) is an important central nervous system target for treating various neurological diseases. D3R antagonists modulate the improvement of psychostimulant addiction and relapse, while D3R agonists can enhance the response to dopaminergic stimulation and have potential applications in treating Parkinson’s disease, which highlights the importance of identifying novel D3R ligands. Therefore, we performed auto dock Vina-based virtual screening and D3R-binding-affinity assays to identify human D3R ligands with diverse structures. All molecules in the ChemDiv library (>1,500,000) were narrowed down to a final set of 37 molecules for the binding assays. Twenty-seven compounds exhibited over 50% inhibition of D3R at a concentration of 10 μM, and 23 compounds exhibited over 70% D3R inhibition at a concentration of 10 μM. Thirteen compounds exhibited over 80% inhibition of D3R at a concentration of 10 μM and the IC50 values were measured. The IC50 values of the five compounds with the highest D3R-inhibition rates ranged from 0.97 μM to 1.49 μM. These hit compounds exhibited good structural diversity, which prompted us to investigate their D3R-binding modes. After trial and error, we combined unbiased molecular dynamics simulation (MD) and molecular mechanics generalized Born surface area (MM/GBSA) binding free-energy calculations with the reported protein–ligand-binding pose prediction method using induced-fit docking (IFD) and binding pose metadynamics (BPMD) simulations into a self-consistent and computationally efficient method for predicting and verifying the binding poses of the hit ligands to D3R. Using this IFD-BPMD-MD-MM/GBSA method, we obtained more accurate and reliable D3R–ligand-binding poses than were obtained using the reported IFD-BPMD method. This IFD-BPMD-MD-MM/GBSA method provides a novel paradigm and reference for predicting and validating other protein–ligand binding poses.
Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z)-(E)-Olefins
Authors: Afonin Andrei V. , Rusinska-Roszak Danuta
Published: January 2023

The energies of the O−H∙∙∙O=C intramolecular hydrogen bonds were compared quantitatively for the series of ortho-disubstituted benzenes and Z-isomers of olefins via a molecular tailoring approach. It was established that the hydrogen bond energy in the former series is significantly less than that in the latter one. The reason for lowering the hydrogen bond energy in the ortho-disubstituted benzenes compared to the Z-isomers of olefins is the decrease in the π-contribution to the total energy of the complex interaction, in which the hydrogen bond per se is enhanced by the resonance effect. By the example of the para- and meta-disubstituted benzenes, as well as E-isomers of olefins, it was explicitly shown that the aromatic ring is a much poorer conductor of the resonance effect compared to the double bond. The hydrogen bond in the ortho-disubstituted benzenes has a lower energy than a typical resonance-assisted hydrogen bond because the aromatic moiety cannot properly assist the hydrogen bond with a resonance effect. Thus, a hydrogen bond on an aromatic platform should fall into a special category, namely an aromaticity-assisted hydrogen bond, which is closer by nature to a simple hydrogen bond rather than to a resonance-assisted one.
Peculiarities of the 7 × 7 to 5 × 5 Superstructure Transition during Epitaxial Growth of Germanium on Silicon (111) Surface
Authors: Dirko Vladimir V. , Lozovoy Kirill A. , Kokhanenko Andrey P. , Kukenov Olzhas I. , Korotaev Alexander G. , Voitsekhovskii Alexander V.
Published: January 2023

This paper presents the results of studying the processes of epitaxial growth of germanium on silicon with crystallographic orientation (111) in a wide temperature range. The temperature dependences of the duration of the transition stage from the 7 × 7 to 5 × 5 superstructure and the values of the critical thickness of the transition from two-dimensional to three-dimensional growth in the range from 250 to 700 °C are determined using the reflection high-energy electron diffraction method. It was shown for the first time that the transition time from the 7 × 7 superstructure to 5 × 5 superstructure depends on the temperature of epitaxial growth. The region of low temperatures of synthesis, which has received insufficient attention so far, is also considered.
Current Trends in Nanomaterials for Metal Oxide-Based Conductometric Gas Sensors: Advantages and Limitations—Part 2: Porous 2D Nanomaterials
Authors: Korotcenkov Ghenadii , Tolstoy Valeri P.
Published: January 2023

This article discusses the features of the synthesis and application of porous two-dimensional nanomaterials in developing conductometric gas sensors based on metal oxides. It is concluded that using porous 2D nanomaterials and 3D structures based on them is a promising approach to improving the parameters of gas sensors, such as sensitivity and the rate of response. The limitations that may arise when using 2D structures in gas sensors intended for the sensor market are considered.
Methods of Modeling of Strongly Correlated Electron Systems
Authors: Kuzian Roman
Published: January 2023

The discovery of high-Tc superconductivity in cuprates in 1986 moved strongly correlated systems from exotic worlds interesting only for pure theorists to the focus of solid-state research. In recent decades, the majority of hot topics in condensed matter physics (high-Tc superconductivity, colossal magnetoresistance, multiferroicity, ferromagnetism in diluted magnetic semiconductors, etc.) have been related to strongly correlated transition metal compounds. The highly successful electronic structure calculations based on density functional theory lose their predictive power when applied to such compounds. It is necessary to go beyond the mean field approximation and use the many-body theory. The methods and models that were developed for the description of strongly correlated systems are reviewed together with the examples of response function calculations that are needed for the interpretation of experimental information (inelastic neutron scattering, optical conductivity, resonant inelastic X-ray scattering, electron energy loss spectroscopy, angle-resolved photoemission, electron spin resonance, and magnetic and magnetoelectric properties). The peculiarities of (quasi-) 0-, 1-, 2-, and 3- dimensional systems are discussed.
Garcinia dulcis Flower Extract Alters Gut Microbiota and Fecal Metabolomic Profiles of 2K1C Hypertensive Rats
Authors: Sornchuer Phornphan , Thongsepee Nattaya , Wongsaroj Lampet , Saninjuk Kritsakorn , Wattanaphansak Suphot , Pongpamorn Pornkanok , Paemanee Atchara , Martviset Pongsakorn , Chantree Pathanin , Sangpairoj Kant
Published: January 2023

Garcinia dulcis (GD) extract has been found to have anti-hypertensive properties in animal studies. GD can also alter the colonic microbiota of rats. However, the effects of GD on changes in the gut microbiota and metabolomic profiles of normotensive and hypertensive rats are currently unknown. The purpose of this study was to evaluate changes in the gut microbiota and metabolomic profiles of 2-kidneys-1 clip (2K1C) hypertensive rats after feeding with GD flower extract. Rats were randomly divided into the following 4 groups: sham operation (SO) receiving corn oil (CO) (SO + CO), SO receiving GD (SO + GD), 2K1C receiving corn oil (2K1C + CO) and 2K1C receiving GD (2K1C + GD). Body weight (BW) and systolic blood pressure (SBP) were measured weekly throughout the study. Gut microbiota and fecal metabolites were measured from fresh fecal contents. Alpha diversity results demonstrated a similar microbial richness and diversity between groups. Linear discriminant analysis (LDA) effect size (LEfSe) suggested that GD treatment affected gut microbial community structure in both hypertensive and normotensive rats. Feeding rats with GD caused metabolic alterations that rendered 2K1C + GD rats similar to SO + CO and SO + GD rats. Findings suggest that the impact of GD on gut microbiota and metabolite profiles may be related to its anti-hypertensive properties.
Monitoring of Antimicrobial Resistance of Salmonella Serotypes Isolated from Humans in Northwest Italy, 2012–2021
Authors: Pitti Monica , Garcia-Vozmediano Aitor , Tramuta Clara ,   CeRTiS Clinical Laboratories Group, Maurella Cristiana , Decastelli Lucia
Published: January 2023

Salmonella enterica is among the most common causes of foodborne outbreaks in humans in Europe. The global emergence of resistance to antimicrobials calls for close monitoring of the spread and prevalence of resistant Salmonella strains. In this study, we investigated the occurrence of antimicrobial resistance of Salmonella serotypes isolated from humans between 2012 and 2021 in Piedmont, northwest Italy. A total of 4814 Salmonella strains (168 serotypes) were tested against six classes of antimicrobials. Many strains (83.3%) showed resistance to at least one antibiotic: tetracycline (85.1%), ampicillin (79.2%), quinolones (47.4%), and gentamicin (28.4%). Between the first (2012–2016) and the second study period (2017–2021), a decrease in antimicrobial resistance was noted for tetracycline (from 92.4% to 75.3%), ampicillin (from 85.3% to 71.3%), quinolones (from 49.4% to 44.6%), and cefotaxime (from 34.8% to 4.0%). Many multidrug resistant Salmonella strains (43.6%) belonged to S. ser. Typhimurium, S. ser. Infantis, and S. ser. Typhimurium 1,4,[5],12:i:-. Overall, multidrug resistance decreased from 60.7% to 26.4%, indicating a reduction in the antimicrobial resistance of Salmonella strains in Piedmont and in Europe and demonstrating the effectiveness of the measures that were put in place to reduce antimicrobial resistance.
Advanced Strategies of Drug Delivery via Oral, Topical, and Parenteral Administration Routes: Where Do Equine Medications Stand?
Authors: Song Yunmei , Day Candace M. , Afinjuomo Franklin , Tan Jin-Quan E. , Page Stephen W. , Garg Sanjay
Published: January 2023

While the global market for veterinary products has been expanding rapidly, there is still a lack of specialist knowledge of equine pharmaceutics. In many cases, the basic structure of the gastrointestinal tract (GIT) and integumentary system of the horse shares similarities with those of humans. Generally, the dosage form developed for humans can be repurposed to deliver equine medications; however, due to physiological variation, the therapeutic outcomes can be unpredictable. This is an area that requires more research, as there is a clear deficiency in literature precedence on drug delivery specifically for horses. Through a careful evaluation of equine anatomy and physiology, novel drug delivery systems (NDDSs) can be developed to adequately address many of the medical ailments of the horse. In addition to this, there are key considerations when delivering oral, topical, and parenteral drugs to horses, deriving from age and species variation. More importantly, NDDSs can enhance the duration of action of active drugs in animals, significantly improving owner compliance; and ultimately, enhancing the convenience of product administration. To address the knowledge gap in equine pharmaceutical formulations, this paper begins with a summary of the anatomy and physiology of the equine gastrointestinal, integumentary, and circulatory systems. A detailed discussion of potential dosage-form related issues affecting horses, and how they can be overcome by employing NDDSs is presented.