Favorable Distribution Research Articles

Assessing the Impact of Cumulus Convection and Turbulence Parameterizations on Typhoon Precipitation Forecast

AbstractImproving typhoon precipitation forecast with convection‐permitting models remains challenging. This study investigates the influence of cumulus parameterizations and turbulence models, including the Reconstruction and Nonlinear Anisotropy (RNA) turbulence scheme, on precipitation prediction in multiple typhoon cases. Incorporating the cumulus and RNA schemes increases domain‐averaged precipitation, improves recall scores, and lowers relative error across various precipitation thresholds, which is substantial in three out of four studied typhoon cases. Applying appropriate cumulus parameterization schemes alone also contributes to enhancing heavy precipitation forecasts. In Typhoon Hato, the RNA and Grell‐3 schemes demonstrated a doubled recall rate for extreme rainfall compared to simulations without any cumulus scheme. The improved forecasting ability is attributed to the RNA's capacity to model dissipation and backscatter. The RNA scheme can dynamically reinforce typhoon circulation with upgradient momentum transport in the lower troposphere and enhance the buoyancy by favorable heat flux distribution, which is conducive to developing heavy precipitation.

Effects of cation types on physicochemical parameters and micro-structure of soft clay for electrochemical treatment

To investigate the influence of cations on the microstructural characteristics of electrochemical reinforcement in soft clay, a study was conducted using three different cationic salt solutions—NaCl, CaCl₂, and FeCl₃—for grouting treatment. Four sets of indoor experiments were performed to examine the reinforcement mechanism of the electrochemical method. The findings indicate that increasing the valence of injected cations significantly affects the electrochemical reinforcement effect and the soil’s microstructural properties. Higher-valence cations notably enhanced the soil’s electrical permeability coefficient and conductivity, leading to a substantial improvement in shear strength. Furthermore, the pore volume of the soil increased following electrochemical treatment compared to soil treated solely by electro-osmosis, due to the flocculation effect induced by cation injection. Nevertheless, the pore size distribution became more uniform, especially in the cathode region, as a result of pore redistribution. The chemical cementation reactions triggered by Ca2+ and Fe3+ injections mitigated the impact of flocculation on the microstructure, resulting in a more favorable pore volume and size distribution compared to Na+ treatment.

Selective Electrochemical Amine‐to‐Nitrile Conversion on Nickel−Cobalt Hydrogen Phosphate Nanowires Coupled with Hydrogen Generation

AbstractDeveloping highly active electrocatalysts for the benzylamine oxidation reaction (BOR) is very imperative for organic compounds upgrading. Meanwhile, clarifying the underlying BOR mechanism is of remarkable significance but still confronts challenges. Herein, bimetallic nickel‐cobalt hydrogen phosphate nanowires (NiCo‐HPNWs) are put forward as a high‐performance anodic catalyst for selective BOR. Furthermore, NiCo‐HPNWs is used as a proof‐of‐concept model to understand the synergistic effects between Ni and Co atoms during the BOR process. It is found that NiCo‐HPNWs catalyst shows excellent electrocatalytic BOR performance, with a small onset potential of 0.265 V versus. Ag/AgCl and a high faradic efficiency (FE) of 93.0% for benzonitrile (BN) production at 0.40 V versus. Ag/AgCl. Also, the FEs for BN production can reach ≈80% at voltages from 1.50 to 1.65 V by coupling the BOR with the hydrogen evolution reaction in a two‐electrode electrolyzer. Potential‐dependent in situ Raman spectroscopy sheds light on the direct electro‐oxidation mechanism of benzylamine (BA) over the NiCo‐HPNWs catalyst. In combination with X‐ray photoelectron spectroscopy and density functional theory calculations, the charge transfer behavior between Ni and Co atoms is revealed, which endows NiCo‐HPNWs with a favorable charge distribution to promote BA adsorption and BN desorption on the catalyst surface, thereby leading to expedited reaction kinetics and enhanced electrochemical BOR activity.

Depolymerization of Kraft Lignin Using a Metal Chloride-Based Deep Eutectic Solvent: Pathways to Sustainable Lignin Valorization

Driven by the urgent need for sustainable alternatives to fossil fuels, the focus on the exploration of lignocellulosic biomass, particularly lignin, as a promising renewable feedstock for biofuels and high-value chemicals has intensified. This study investigated the depolymerization of KL using a DES comprising ChCl and ZnCl2. Our analysis systematically focused on the effects of reaction temperature, time, and the DES-to-lignin ratio on the yields and characteristics of the products. Optimal KL depolymerization was observed at a temperature of 190 °C and a duration of 8 h, yielding a maximum liquid product yield of 54.44% and RL yield of 45.56%. The results revealed that increasing the reaction temperature enhanced the depolymerization process owing to a reduction in the viscosity of the DES, which improved mass transfer and interactions with lignin. Under these optimal conditions, the molecular weight of the bio-oil was considerably lower (Mw = 1498 g/mol and Mn = 1061 g/mol) than that of the bio-oil obtained without DES treatment (Mw = 1872 g/mol and Mn = 1259 g/mol), indicating a more favorable molecular weight distribution with DES treatment. Furthermore, elemental analysis revealed a reduction in the O, N, and S contents of the RL following DES treatment, increasing the high heating value from 24.82 MJ kg−1 for the non-DES-treated RL to 26.44 MJ kg−1 for the DES-treated RL. These findings underscore the potential of the (ChCl:ZnCl2) DES as a sustainable and effective medium for lignin valorization, paving the way for the synthesis of high-quality biofuels and chemicals from lignocellulosic biomass.

Deep Rolling Process Modeling Using Finite Element Analysis in Residual Stress Measurement on Rail Head UIC860 Surface

This study investigates the effects of deep rolling parameters, pressure, speed, and offset, on the residual stress distribution and material deformation in UIC 860 Grade 900A railway rails. We will model deep rolling to simulate the process and predict the residual stress profile in railway rails. Subsequently, we will rigorously compare and analyze the FEM simulation results with experimental data to optimize deep rolling parameters for improved residual stress distribution. Using both experimental methods and finite element analysis via ANSYS 2023 R1, the study varied deep rolling parameters. Experimental deep rolling pressure was set at 150 bar, speed at 1800 mm/min, and offset at 0.1 mm, while FEA simulations predicted corresponding pressures of 157 bar and speed of 1796.52 mm/min. These parameter settings were chosen to induce significant surface compressive stresses that could enhance the material’s mechanical performance. The experimental results showed an average compressive residual stress of 498.9 MPa, closely aligning with the FEA-predicted value of 502.5 MPa. A paired t-test revealed no statistically significant difference between the two results, with a T-value of −0.22 and a p-value of 0.833, validating the reliability of the FEA model. The consistent deformation observed in both experimental and FEA simulations, especially with a 0.1 mm offset, confirmed that the rolling parameters were effective in producing uniform stress distribution, albeit with a slightly extended processing time due to the small offset. Overall, the findings confirm that optimizing the deep rolling parameters of pressure, speed, and offset leads to favorable residual stress distributions and improved material properties. The results indicate that FEA is a reliable tool for predicting the outcomes of deep rolling, and this study provides a strong foundation for further refinement of the process to enhance performance in practical applications, such as railway rail treatments.

Quantitative characterization of multiple cracks and permeability in coral sand engineered cementitious composites based on micro-computed tomography

Seawater–coral sand engineered cementitious composites (SCECCs) offer an effective solution for marine construction by utilizing local resources, thereby reducing costs and improving efficiency. This study examines the crack characteristics and permeability of SCECCs after loading, which are less understood aspects of these materials. Uniaxial tension tests were performed on SCECC specimens with varying particle sizes and aggregate types. High-resolution micro-computed tomography (micro-CT) and 3D visualization techniques were employed to analyze the formation and distribution of cracks as well as the permeability properties of the material. The findings indicate that as the maximum particle size increases, the volume fraction of cracks decreases. The crack distribution density initially rises and then falls with increasing particle size, while the spacing of cracks show the opposite trend. Specimens with 0.60mm aggregates demonstrated the most uniform and favorable crack distribution, outperforming similar freshwater–quartz sand ECC mixtures. Key factors influencing the permeability of cracked SCECCs include the pore throat parameters, volume ratios of pores and pore throats across different radii, and the spatial distribution of these structures. The SCECC’s ability to disperse deformation among numerous small cracks significantly enhances its impermeability, making it a highly suitable material for marine engineering applications.

Optimized five-by-five block preconditioning for efficient GMRES convergence in curvature-based image deblurring

We introduce an enhanced preconditioning technique designed to expedite the convergence of Krylov subspace methods when dealing with non-linear systems of equations featuring a block five-by-five format. This scenario often arises in the context of cell centered finite difference discretizations applied to the mean curvature based image deblurring problem. A thorough spectral analysis of the preconditioned matrices reveals a favorable eigenvalue distribution, leading to accelerated convergence of preconditioned Generalized Minimal Residual (GMRES) methods. Furthermore, we present numerical experiments to showcase the effectiveness of this preconditioner when combined with the flexible GMRES solver for addressing non-linear systems of equations originating from a image deblurring problems. Codes can be obtained at https://github.com/shahbaz1982/Preconditioning.

Enhancing NH3-SCR denitrification performance through synergistic A- and B-site effects via CeFe modification of LaMnO3

ABO3 type perovskite catalysts are widely used in NH3-SCR to remove NOx due to excellent low-temperature reduction performance. To study the synergistic effect of A and B sites on the structure, morphology and redox performance of modified perovskite catalysts (La1-xCexMn1-yFeyO3), LaMnO3 perovskite catalysts were co-doped with CeFe by sol-gel method, and the crystal structure, surface chemical environment, optimal metal co-doping ratio and surface adsorption of the modified perovskite catalysts were clarified through various characterizations. In addition, through first-principles calculations, the differential charge density and binding energy of each doping system were analyzed, the relationship between the difficulty of Ce doping and the electronic population of Mn atoms and the redox ability of the catalyst was discussed, and the key bond types and their changing rules in perovskite catalytic reduction were clarified. The results showed that co-doping Ce and Fe could improve the denitrification efficiency and sulfur resistance of the catalyst. When the Fe doping ratio is 0.1, the denitrification activity is the highest. Among them, the La0.9Ce0.1Mn0.9Fe0.1O3 catalyst showed the most favorable active acid site distribution and the best reduction performance, which was conducive to the adsorption and redox of gas molecules on the catalyst surface. At the same time, when the A and B sites were co-doped, the electron transferred mainly occurs between Ce ions and Fe ions, forming a synergistic effect and changing the covalent components between Mn-O and Fe-O bonds. This made the valence states of Mn and Fe ions more, enhanced the catalytic activity of perovskite, and promoted the redox of NO on the catalyst surface, thus providing a new idea for the redox reaction pathway of modified perovskite catalysts.

Numerical assessment on a hybrid axial throughflow cooling scheme applied to the thermal management of bump-type gas foil bearings

Axial throughflow cooling is a practical thermal management solution for gas foil bearings (GFBs) with ultrahigh rotational speeds and small bearing clearances. The present study conducted a numerical investigation to assess a hybrid axial-throughflow cooling design (both inner cooling flow passing through the hollow shaft and outer cooling flow passing through the rotor–stator gap) for a specific radial bump-type gas foil bearing using the fluid–solid coupled modelling methodology. First, the individual effects of each cooling flow (i.e., the outer cooling mode only and the inner cooling mode only) on the GFB thermal behaviours are directly compared under a fixed rotational speed of ω = 1 × 105 rpm with a preset eccentricity ratio of ε = 0.9. The outer cooling mode exhibited superior cooling efficiency compared with the inner cooling mode with the same cooling air usage, albeit at the cost of a significantly greater flow pressure drop. Second, the conjugate roles of the hybrid cooling flows on the GFB thermal behaviours are related to the total cooling air mass flow rate of mtotal = 10 kg/h. Nine flow distribution relationships were comparatively studied between the two cooling flows under the same preset static bearing load of F = 31 N, wherein the percentage of the outer cooling flow (mouter/mtotal) varied from 10 % to 90 %. The heat removal pathway of the outer cooling flow was found to be dominant. The outer cooling flow exhibited a heat removal proportion close to 60 % when its distribution percentage was 30 %. The results of a comprehensive performance evaluation that considered the peak temperature reduction and cooling air pressure drop suggest a favourable distribution percentage of the outer cooling flow in the range of 30–40 %.

Design, Development and Characterization of Self Micro Emulsifying Drug Delivery System (SMEDDS) of Nebivolol Hydrochloride for Solubility Enhancement

This investigation sought to devise and evaluate a self-micro emulsifying drug delivery system (SMEDDS) tailored for Nebivolol hydrochloride (NBL), a potent third-generation β-1 receptor antagonist crucial in hypertension management. Despite its therapeutic efficacy, NBL faces the challenge of low bioavailability, standing at a mere 12%. To overcome this limitation, our study aimed to develop an effective SMEDDS formulation to enhance the solubility of Nebivolol hydrochloride. We conducted extensive solubility studies on various components, including Cremophore-RH 40 (Cr-RH 40), Peceol, and Gelucire 50/13 (Gel 50/13), to determine the optimal composition for SMEDDS formulation. In our methodology, we conducted solubility studies to identify the most suitable combination of Cr-RH 40, Peceol, and Gel 50/13 for the SMEDDS formulation. Additionally, we performed emulsification efficiency studies to achieve optimal emulsification of the oily phase, evaluating different surfactant mixtures to select the most suitable liquid and solid surfactants. Subsequently, the resulting formulation underwent comprehensive characterization, including analysis of particle size, zeta potential, polydispersity index, and various techniques such as differential scanning calorimetry, Infrared spectroscopy, transmission electron microscopy, permeability studies, and stability assessments. Upon formulation, our Nebivolol hydrochloride-loaded SMEDDS exhibited significant enhancements compared to the pure drug. Characterization results revealed a favorable particle size distribution, appropriate zeta potential, and a low polydispersity index. Differential scanning calorimetry and Infrared spectroscopy confirmed the compatibility of components, while transmission electron microscopy provided visual insights into morphological characteristics. Permeability studies demonstrated improved solubility, highlighting the potential of the SMEDDS formulation in addressing Nebivolol hydrochloride's bioavailability challenges. Our discussion underscored the observed enhancements in solubility and formulation characteristics, attributing the efficacy of the Nebivolol hydrochloride-loaded SMEDDS to the optimized composition, surfactant mixtures, and emulsification efficiency. Comprehensive characterization validated the stability and compatibility of the SMEDDS, offering insights into its potential as a drug delivery system for Nebivolol hydrochloride. These positive outcomes set the stage for future research aimed at enhancing Nebivolol hydrochloride's therapeutic efficacy through advanced delivery systems. In conclusion, our study successfully developed and characterized a highly lipophilic drug, Nebivolol hydrochloride, within a SMEDDS. The formulation displayed improved solubility and promising characteristics, suggesting its potential in overcoming the bioavailability challenges associated with Nebivolol hydrochloride and opening avenues for further advancements in drug delivery strategies for this antihypertensive agent.

Assessment of fuzzy logic to enhance species distribution modelling of two cryptic wood boring beetle species in Australia

Fuzzy logic presents a promising approach for Species Distribution Modelling by generating a value that can be used for comparative purposes termed ‘environmental favourability’. In contrast to ‘presence probability’, ‘environmental favourability’ remains robust regardless of species prevalence. This characteristic facilitates effective comparisons across species with varying levels of prevalence. In this study, presence probability was predicted using three commonly used Species Distribution Models: Generalised Linear Model, Generalised Additive Modelling, and Boosted Regression Trees for two beetle species, Euwallacea fornicatus and Euwallacea perbrevis in Australia. Fuzzy logic was then employed to derive environmental favourability values based on these models. Additionally, Maxent modelling was included to compare prediction outputs and facilitate a comprehensive analysis. Model performance was evaluated using standard metrics (Area under the receiver operating characteristic curve, True statistical skill, Correct classification rate), as well as Hosmer-Lemeshow test. The research explored fuzzy similarity, fuzzy intersection and potential biotic interaction of these closely related borers, and revealed a favourable distribution pattern for Euwallacea fornicatus across Australia. This study supports the efficacy of fuzzy logic in Species Distribution Modelling and highlights the value of environmental favourability function in enhancing the comparative analysis of the geographical relationship across species. This approach offers a more nuanced perspective on Species Distribution Modelling.

Enhancement of the mechanical properties of semi-stationary bobbin tool friction stir welded joints in AA2219 through post-weld heat treatment

This research investigates the enhancement of AA2219 joints formed by semi-stationary bobbin tool friction stir welding (SSBT-FSW) through post-weld heat treatments. Although solid-state processes such as SSBT-FSW are able to produce superior welds without common defects seen in conventional fusion welding of aluminum alloys of the 2XXX series, the thermal cycle in SSBT-FSW can deteriorate mechanical properties by causing precipitate dissolution and over-aging. The research proposes using a heat treatment sequence to induce solubilization and re-recipitation of precipitates in a more favorable distribution, re-activating the precipitation-hardening. Since abnormal grain growth is very difficult to avoid during heat treatments of welded samples, the analysis focuses on the evolution of the microstructure during solution heat treatment and on the influence of grain size, texture, and precipitate distribution on grain growth. The origin and evolution of the grain growth during solution heat treatment have been observed. Hardness measurements and tensile tests show that post-weld heat treatments can effectively restore the mechanical properties of the joints to the levels of those of the base material. Understanding the relationships between microstructure, abnormal grain growth and mechanical behavior of the joints aids the optimization of the SSBT-FSW process for broader industrial application, especially in the aerospace industry, where high-performance aluminum welded structures are critical.

Radiotherapy as a metastasis directed therapy for liver oligometastases - comparative analysis between CT-guided interstitial HDR brachytherapy and two SBRT modalities performed on double-layer and single layer LINACs.

Surgical resection is gold standard for treatment of liver metastasis, locally ablative techniques including computer tomography (CT)-guided interstitial high-dose-rate (HDR) brachytherapy (CT-BRT) and stereotactic body radiotherapy (SBRT) have gained prominence as alternatives, offering comparable outcomes in selected patients. We aim to compare CT-BRT and SBRT - based on dosimetric analysis. Patients who underwent CT-BRT for oligometastatic, ≤4cm liver metastases between 2018 and 2024 were eligible. SBRT plans for Halcyon (SBRTh) and TrueBeam (SBRTtb) were prepared virtually. In the CT-BRT group CTV was equal to PTV, for SBRTh and SBRTtb planning, a 5mm margin was applied to CTV to create PTV. Dose calculation was carried out with the TG-43 algorithm for CT-BRT and Anisotropic Analytical Algorithm for SBRTh and SBRTtb group. Descriptive statistics were used to compare the data. The Wilcoxon pairwise order test was utilized to compare dependent groups. CT-BRT resulted in a more favorable dose distribution within PTVs for Dmean, D50, and D90, while SBRT showed better results for D98 and V27.5Gy. No significant differences were observed for V25Gy between CT-BRT and SBRTtb, but SBRTh favored over CT-BRT. For OARs, CT-BRT plans showed better values for V5, V10, and V11.6Gy in the uninvolved liver volume. There were no significant differences in dose distribution for the duodenum, bowel, and heart. SBRT modalities performed better in the kidney. CT-BRT had improved dose distribution in the esophagus, great vessels, ribs, skin, spinal cord, and stomach compared to SBRT. CT-BRT could be a viable alternative to SBRT for certain patients with liver malignancies.

Growth conditions but not the variety, affect the yield, seed oil and meal protein of camelina under Mediterranean conditions

European agriculture policies emphasize the importance of agricultural sustainability, focusing on increase of biodiversity through crop diversification. In Mediterranean dryland cropping systems, the introduction of crops in rotation with cereals is challenged by scarce precipitation and high evapotranspiration. In this scenario, camelina (Camelina sativa (L.) Crantz), a low-input annual oleaginous crop with a high morphological plasticity, short life cycle, and interesting oil and meal composition, could be an option to be included in rotation with winter cereals. The aim of this experiment was to study the agronomic performance, and seed oil and meal protein contents of camelina in two different climatic conditions, with a sowing delay in one of them. Several trials were conducted in Montargull (Mediterranean semihumid) and in Lleida (Mediterranean semiarid) in two seasons (2020–21 and 2021–22). In Montargull, two sowing dates (November, SD1 and January, SD2) were established. In each growing condition, three spring camelina varieties were sown (Calena, CO46 and GP204). Camelina was harvested between May and July, and yield and harvest index were measured. After cold pressing the seeds, seed oil and meal protein contents were analysed. Camelina yield and quality was not related to the variety, but to two climatic scenarios: 1) a favourable rainfall distribution without important drought periods (2020–21); 2) significant rainfalls in November and April, but with a drought period in between (2021–22). In the first situation, camelina production ranged from 1533 to 2187 kg ha−1, with high seed oil (40.4–41.4 %) and meal protein (41.0–44.8 %) contents. In the second situation, the yield decreased to 242–661 kg ha−1, seed oil content to 31.0–34.7 %, and meal protein content to 37.6–40.4 %. Despite these seasonal differences, SD1 in Montargull obtained higher average yields and protein content than in Lleida and in SD2. In contrast, in Lleida and in SD2 in Montargull camelina produced higher oil content. The implementation of camelina into Mediterranean dryland crop rotation systems is feasible. Considering the importance of moisture in these climatic conditions, the use of no-till practices is recommended in dryland fields to avoid excessive water loss, while the use of camelina in irrigated fields could be explored. However, more long-term agronomic and industrial research is still needed.

Pharmacological Treatment of Obesity in Older Adults.

Obesity is a complex health issue with growing prevalence worldwide. It is also becoming more prevalent in the population of older adults (i.e., 65 years of age and older), affecting frequency and severity as well as other comorbidities, quality of life and consequently, life expectancy. In this article we review currently available data on pharmacotherapy of obesity in the population of older adults and its role in obesity management. Even though there is growing evidence, in particular in the general population, of favourable efficacy and safety profiles of glucagon-like peptide-1 (GLP-1) receptor agonists liraglutide and semaglutide, and recently dual GLP-1 and glucose-dependent insulinotropic polypeptide (GIP) agonist tirzepatide, concise guidelines for older adults are not available to this day. We further discuss specific approaches to frequently represented phenotype of obesity in older adults, in particular sarcopenic obesity and rationale when to treat and how. In older adults with obesity there is a need for more drug trials focusing not only on weight loss, but also on geriatric endpoints including muscle mass preservation, bone quality and favourable fat distribution changes to get enough data for evidence-based recommendation on obesity treatment in this growing sub-population.

Biomechanical evaluation of implant options for unilateral maxillary defects: a finite element analysis

ObjectiveThis study aimed to evaluate stress distribution in unilateral maxillary defects using finite element analysis (FEA) to compare subperiosteal (SI) and zygomatic implants (ZI).Materials and methodsA 3D model of a unilaterally atrophied maxilla was reconstructed from CT scans. Five scenarios were simulated: (1) quad zygoma implants (SC1), (2) zygoma and conventional implants (SC2), (3) two-piece SI and conventional implants (SC3), (4) one-piece SI and conventional implants (SC4) and (5) one-piece SI implant (SC5). Mechanical properties were assigned based on data in the literature; a 450 N force for occlusal loading and a 93 N force for oblique loads were applied.ResultsUnder vertical loading, SC2 exhibited the highest tensile stress (Pmax) in the atrophic region (R-AM), while SC4 showed the lowest Pmax across the entire maxilla, indicating better stress distribution. Under oblique forces, SC2 also showed the highest Pmax in R-AM, while SC5 had the lowest Pmax overall. Minimum principal stress (Pmin) followed similar patterns, with SC4 and SC5 demonstrating lower stress levels than the other scenarios. Abutment stresses were highest in SC2 and lowest in SC4. Overall, the SI scenarios (SC3–SC5) exhibited lower stress transmission to the alveolar bone than the ZI scenarios (SC1 and SC2), with SC4 providing the most balanced stress distribution across all regions.ConclusionsSI implants, mainly the one-piece SI (SC4), offered a more favourable stress distribution than ZI implants in unilateral maxillary defects, reducing the risk of excessive bone stress. This finding suggests that SI implants may be superior for such cases, although individual patient anatomy should guide implant selection. Further clinical studies are necessary to confirm these biomechanical findings in vivo.Clinical relevanceThis study underscores the crucial role of implant selection in minimising stress on the alveolar bone in unilateral maxillary defects. Based on these findings, we recommend personalised implant strategies based on biomechanical insights to enhance outcomes in maxillofacial reconstruction.

Design, synthesis, characterization, and theoretical calculations, along with in silico and in vitro antimicrobial proprieties of new isoxazole-amide conjugates

Abstract Functionalized isoxazoles provide valuable structural motifs, opening up a wide range of uses in the medicinal, pharmacological, and pharmaceutical fields. Within this scope, an efficient approach has been adopted to synthesize a novel series of functionalized isoxazole derivatives, starting from aza-aurone, providing reproducible access to the desired isoxazoles in excellent yields. All synthesized compounds were structurally elucidated through the use of various spectroscopic techniques and mass spectrometry. The derivatives generated were screened for their antimicrobial potential against the fungus Candida albicans as well as three bacterial strains. The results show that almost all of the tested isoxazole derivatives were found to be significantly potent against the fungus C. albicans. The functionalized isoxazoles were also computed using the Gaussian software package with the 6-31++G(d,p) basis set at B3LYP, HF, and M062X levels, and their chemical activities were compared. Moreover, the molecular docking studies of tested isoxazole compounds were performed against the C. albicans receptor. The results suggest that the newly synthesized compounds exhibit docking scores ranging from −10.29 to −15.08 kcal/mol, revealing a high affinity for the target enzyme (5V5Z). Lastly, drug similarity studies and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties assessments indicate that isoxazole derivatives have favorable absorption, distribution, and metabolism properties associated with a proven lack of toxicity.

Zirconia endocrown with intracanal extension and zirconia posts on maxillary molars: in silicio study.

The study aims to evaluate the stress distribution on tooth and restoration of zirconia endocrowns with pulp chamber or intracanal extension and zirconia post performed maxillary first molar using finite element analysis. Three three-dimensional endodontically treated maxillary molars were modeled. Cortical bone and cementum were modeled 2 mm and 200 μm in thickness. Periodontal ligament at 250 μm thickness was constructed. Zirconia endocrown with pulp chamber extension of 2 mm (Model E+PCE), zirconia endocrown with intracanal extension of 4 mm (Model E+ICE), and zirconia post of 4 mm and crown (ZP) were modeled using software. All restoration models were placed on the maxillary molars. Models were subjected to 400 N loading from the three occlusal contact points. Von Mises stress was recorded. Expectingly, points where the stress was applied showed high stress compared to other regions of the models. The stress did not occur at the trifurcation in any of the models. For the stresses occurring in the restoration material, there were 14.67 MPa, 57.79 MPa, and 155.56 MPa, in Models E+PCE, E+ICE, and ZP, respectively. At the remaining dentin, these values were 47.04 MPa, 32.85 MPa, and 33.42 MPa in Models E+PCE, E+ICE, and ZP, respectively. Within the limitation of the study, zirconia endocrowns with intracanal extension exhibit more favorable stress distribution in both restoration material and dentin compared to zirconia posts and pulpal extension endocrowns. These findings suggest that endocrown with intracanal extension may be a better restorative option for reducing stress.

Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations.

The widespread use of pesticides poses significant threats to both environmental and human health, primarily due to their potential toxic effects. The study investigated the cardiovascular toxicity of selected pesticides, focusing on their interactions with Toll-like receptor 4 (TLR4), an important part of the innate immune system. Using computational tools such as molecular docking, molecular dynamics (MD) simulations, principal component analysis (PCA), density functional theory (DFT) calculations, and ADME analysis, this study identified C160 as having the lowest binding affinity (-8.2kcal/mol), followed by C107 and C165 (-8.0kcal/mol). RMSD, RMSF, Rg, and hydrogen bond metrics indicated the formation of stable complexes between specific pesticides and TLR4. PCA revealed significant structural changes upon ligand binding, affecting stability and flexibility, while DFT calculations provided information about the stability, reactivity, and polarity of the compounds. ADME studies highlighted the solubility, permeability, and metabolic stability of C107, C160, and C165, suggesting their potential for bioavailability and impact on cardiovascular toxicity. C107 and C165 exhibit higher bioactivity scores, indicating favourable absorption, metabolism, and distribution properties. C165 also violated rule where molecular weight is greater than 500g/mol. Further, DFT and NCI analysis of post MD conformations confirmed the binding of ligands at the binding pocket. The analysis shed light on the molecular mechanisms of pesticide-induced cardiovascular toxicity, aiding in the development of strategies to mitigate their harmful effects on human health.

Differences in the Appearance Quality of Soft Japonica Rice with Different Grain Shapes in the Yangtze River Delta and Their Relationship with Grain-Filling

This study investigated the differences in appearance quality among different soft japonica rice varieties based on grain shape, with a particular focus on the broad-ovate soft japonica rice varieties Nanjing 9108 and Nanjing 5718, as well as the slender soft japonica rice varieties Shangshida 19 and Jiahe 218, all sourced from the Yangtze River Delta. The results showed that the slender soft japonica rice varieties exhibited significantly superior appearance quality compared to the broad-ovate varieties. In the case of superior grains, the chalky grain rate of the broad-ovate soft japonica rice was 4307.79 percent higher than that of the slender varieties, and the degree of chalkiness was 8275.00 percent higher. For inferior grains, the chalky grain rate of the broad-ovate soft japonica rice was 238.34 percent higher than the slender varieties, and the degree of chalkiness was 339.96 percent higher. In contrast to the slender soft japonica rice, the broad-ovate varieties had a lower percentage of high-weight grains and a higher percentage of low-weight grains. Compared to the broad-ovate soft japonica rice, the slender varieties exhibited a faster grain-filling rate and shorter effective grain-filling days. Correlation analysis revealed that chalkiness had a significant negative correlation with grain length and aspect ratio. Simultaneously, chalkiness also showed a positive correlation with the number of effective grain-filling days while demonstrating a negative correlation with both the maximum and average grain-filling rates. The slender soft japonica rice exhibited a lower likelihood of developing chalkiness and higher grain-filling efficiency and developed a favorable grain weight distribution. These distinctive attributes significantly contribute to the superior appearance quality of the slender japonica soft rice.