Total Energy Values Research Articles

Revitalizing Recovery: Unveiling the Potential of Apigenin and Related Flavonoids in Long COVID-19 Therapy Through Molecular Dynamics Simulation

Long COVID-19, also known as post-acute sequelae of SARS-CoV-2 infection (PASC), involves symptoms or effects that persist for more than 4 weeks after the initial SARS-CoV-2 infection. One contributing factor to this condition is the disruption in the expression of the antioxidant enzyme Nuclear Factor Erythroid-2 (Nrf2) induced by the COVID-19 infection. Apigenin and related flavonoids, known for their diverse pharmacological activities, including potent antioxidant properties, have emerged as promising candidates for Long COVID-19 therapy. These compounds, particularly apigenin, are recognized for their ability to modulate oxidative stress and inflammation, making them potential activators of the Nrf2 pathway. This study aims to predict the activity of apigenin and its related flavonoids as Nrf2 activators using molecular modeling and molecular dynamics (MD) techniques, providing insights into their therapeutic potential in managing Long COVID-19. The findings from the molecular modeling analysis indicate that apigenin has a favorable affinity, with a free energy value (ΔG) of −6.40 kcal/mol. Additionally, MD simulation results demonstrate the strong stability of the Keap1-apigenin complex, with an average Root Mean Square Deviation (RMSD) value below 0.20 nm and the lowest average Root Mean Square Fluctuation (RMSF) value of 0.86 nm. Using the Molecular Mechanics/Generalized Born Surface Area (MM-GBSA) calculation method, the binding affinity of the Keap1-apigenin complex yields a lower free energy value (ΔG) of −67.039 kJ/mol, consistent with the molecular modeling results. Apigenin also exhibits the ability to inhibit the binding of Nrf2 to the hydrophobic surface of Keap1, with a total energy value of 993.266 kcal/mol and binding affinity value of −1.162 kJ/mol through peptide−receptor docking. In conclusion, the comprehensive results suggest that apigenin has the potential to be a lead compound for developing Nrf2 activators specifically designed for Long COVID-19 therapy.

Insights into diet, psychological distress, and personality traits among patients with lower-extremity lymphedema and overweight/obesity in comparison to patients with lifestyle-induced overweight/obesity and patients with normal body weight.

Obesity is a leading cause of cardiovascular diseases. There are significant and mutual associations between lymphatic dysfunction and obesity. This case-control study aimed to compare nutrient intake, depressive symptoms, and Eysenck's personality traits in patients with lower extremity lymphedema and overweight/obesity (n = 34) in comparison to patients with lifestyle-induced overweight/obesity (n = 30) and patients with normal body weight (n = 30). The study groups were evaluated using the Food Frequency Questionnaire (FFQ), Beck Depression Inventory-II, and Eysenck Personality Questionnaire-Revised (EPQ-R). Surprisingly, the study groups did not differ in any item in the FFQ, including total daily energy value and total intake of macronutrients, vitamins, or minerals. The group with lymphedema and overweight/obesity had higher scores on the depression scale, and the groups with lymphedema and overweight/obesity and lifestyle-induced overweight/obesity differed from the control group in Eysenck's psychoticism score; however, in all study groups, the scores of this trait were within the normal range. In conclusion, our study suggests that when FFQ is used, the problem of under-reporting of usual dietary intake among patients with lower extremity lymphedema and overweight/obesity, and lifestyle-induced overweight/obesity should be considered.

Compositions phytochimique et nutritive des farines résiduelles issues des tubercules dégraissés de Cyperus esculentus L. (Cyperaceae)

Cyperus esculentus, commonly known as tiger nut or yellow nut sedge, is an edible plant. This study focused on the tubers of Cyperus esculentus, which exhibit brown or yellow coloration. After extracting the tuber oil, the resulting flours have been characterized. The primary objective of this investigation was to analyze the mineral, phenolic, and nutritional compositions of the flour obtained from tubers harvested in three localities in the northern region of Côte d’Ivoire. The mineral composition was determined using the ICP-ES method. Quantitative analysis of phytoconstituents (total phenols, total flavonoids, hydrolysable and condensed tannins) and the assessment of antioxidant activity were performed using spectrophotometric techniques. Subsequently, the nutritional composition was then determined by colorimetric titration, UV-visible spectrophotometry and HPLC. The results showed that the flours contain essential minerals, with high levels of potassium (670.07-820.51 mg/100 g), phosphorus (155.52-357.11 mg/100 g) and magnesium (119.07-122.95 mg/100 g). Furthermore, the flour's vitamin C content (167.0-356.9 mg/100 g), total carbohydrate content and energy values are also good. Total phenols, total flavonoids, hydrolysable tannins and condensed tannins contents varied from 3740.52 to 4570.00 μg EAG/g SM; from 6.00 to 8.10 μg EAG/g SM and from 0.233 to 0.358 μg EAG/g SM and from 110.98 to 242.50 μg EC/g MS, respectively. The flours showed a good antioxidant profile. In addition, they contain proteins and sugars, therefore they can be used in human food. Keywords: Cyperus esculentus ; Residual powders ; Phytocompounds ; Essential nutrients ; Antioxidant activity.

Surface Activation and Characterization of Basalt Fiber by Plasma Treatment and Its Interfacial Adhesion with Epoxy.

The weakness of the fiber-matrix interface restricts the practical application of basalt fiber (BF) as a reinforcing material. In order to improve the interfacial adhesion between the BF and epoxy matrix, surface activation of the BF was carried out using low-pressure O2 and H2-Ar plasma under various conditions. The interfacial shear strength (IFSS), evaluated by a micro-droplet de-bonding test, was adopted to demonstrate the bonding effects at the BF/epoxy interphase. Compared to bare BF, the IFSS between the modified fibers and epoxy matrix was efficiently improved with an increment of 38.4% and 14.4% for O2 plasma and H2-Ar plasma treatment, respectively. Scanning Electron Microscope (SEM) and Atomic Force Microscopy (AFM) analysis indicated that H2-Ar plasma-treated BF had a much rougher and more rugged surface than O2 plasma-treated samples. X-ray Photoelectron Spectroscopy (XPS) and surface energy results revealed that O2 plasma activation could effectively increase the content of oxygenous groups on the BF surface, thus resulting in a higher total surface energy value. Based on the results, O2 plasma modification at a power of 200 W and pressure of 80 Pa for 0.5 min was considered to be the most favorable condition for the surface activation of BF.

Abstract 019: Radiomics analysis to predict etiology in large vessel occlusions.

Introduction Large vessel occlusions (LVO) are responsible of 40% of acute ischemic strokes (AIS). Nonetheless, nearly 30% of cases lack a clear source. Radiomics has emerged as a non‐invasive imaging tool that analyzes voxel‐by‐voxel signal intensity. We aim to correlate the histology of clots retrieved from LVO with radiomic features (RFs) to assess stroke etiology. Methods Patients diagnosed with AIS due to LVO between 2019 to 2024 were analyzed. Ten clots retrieved from mechanical thrombectomy were imaged using micro‐computed tomography (micro‐CT) and histologically analyzed. The three main clot components were red blood cells (RBCs), fibrin and calcium. 3D Slicer was used for 3D segmentations of each component. One hundred and thirty RFs were extracted using Py‐radiomics add‐in. NCCT and computed tomography angiography images were co‐registered with the corresponding slices obtained from histology. A cohort of 426 patient with NCCTs obtained at the time of presentation were then analyzed. Only clots with an identifiable hyperdense sign in NCCT were included. Stroke etiology was adjudicated based on TOAST, in cardioembolic, large artery atherosclerosis (LAA) and cryptogenic. Results The RFs total energy (TE), joint average (JA) and large dependence high gray level emphasis (LDHGLE) were specific for RBCs in micro‐CT (p<0.001, p 0.003, and p<0.002, respectively). Corresponding RFs of fibrin included minimum (MI) and 10 percentile (p .005, and p<0.001, respectively), while calcium RFs included difference variance (DV, p 0.05). TE, JA and LDHGLE were strongly correlated with clots that had at least 70% RBCs (Rho 0.654 and 0.652, respectively). MI was strongly correlated with clots that had at least >80% of fibrin (Rho 0.795). DV was not correlated to calcium composition in clots (Rho 0.400). The RFs of the NCCT segmentations of these clots had strong correlation with corresponding micro‐CT values of TE (Rho 0.687) JA (Rho 0.809) and LDHGLE (Rho 0.657). MI was negatively correlated (Rho ‐0.851). RFs analysis thresholds in the identification of clot components showed that TE (AUC 0.800, sensitivity 0.750, specificity 0.800, cutoff 38244.3089) and LDHGLE (AUC 0.750, sensitivity 0.750, specificity 0.800, cutoff: 52.64) had significant accuracy for determining clots with higher RBC composition in NCCT. MI (AUC: 0.350, sensitivity: 0.500, specificity: 0.400, cutoff: 32.3) did not have accuracy in the identification of fibrin. A total of 145 of 426 patients were included in the final analysis due to image quality purposes. Fifty patients have a stroke of cardioembolic origin, 45 due to LAA and 50 were cryptogenic. Applying TE and LDHGLE thresholds, thirty (60%) cardioembolic, 12 (27%) of LAA and 21 (42%) of cryptogenic strokes were mainly composed of RBCs (> 70% of the clot). Conclusion RFs are sensitive and specific to determine clots rich in RBC composition in NCCT. Cardioembolic clots have higher RBCs compared with LAA and cryptogenic. Radiomic analysis is a promising non‐invasive tool to determine stroke etiology.

Crystal structure, bond characteristics, and microwave dielectric properties of novel low-εr LiRE(PO3)4 (RE = Pr, Nd) ceramics

The rapid advancement of Internet of Things poses significant challenges to signal latency. To address this issue, novel low dielectric constant (εr) lightweight LiRE(PO3)4 (RE = Pr, Nd) ceramics were synthesized by solid-state method. Accompanied by densification of the microstructure, the exceptional microwave dielectric properties can be obtained in the LiPr(PO3)4 ceramics sintered at 910 °C, with a low εr value of 5.25, a high-quality factor (Q·f) value of 42,939 GHz and a temperature coefficient of resonant frequency (τf) of −14.17 ppm/°C. Meanwhile, the LiNd(PO3)4 ceramics sintered at 940 °C demonstrate high performance, with εr of 5.23, a Q·f of 65,718 GHz and a τf of −34.28 ppm/°C. The low εr is mainly influenced by the strong covalency and bond susceptibility contribution of [PO4] tetrahedron, and the underestimated εr is subjected to the cation “compression” effect through the bond valence theory. The analysis via Phillips–Van Vechten–Levine (P-V-L) theory indicates that the enhancement of Q·f value in LiNd(PO3)4 ceramics can be attributed to the enhanced total lattice energy and packing fraction value. In addition, the 5 GHz Wi-Fi microstrip patch antennas utilizing LiNd(PO3)4 ceramics were fabricated. The outstanding antenna's performance was tested in the microwave anechoic chamber, with a gain of 6.34 dB and a broad bandwidth of 276 MHz at 5.49 GHz, confirming the promising application prospects of LiNd(PO3)4 ceramics for an indoor Wi-Fi antenna.

Phytochemical and Nutritional Profile of Ficus Capensis Stem Collected from Agbani, Enugu, South East Nigeria

Ficus capensis commonly called bush fig tree belongs to the family Moraceae and have been used for different medicinal purposes. This study aimed at determining the Proximate, Phytochemical, Vitamin and Mineral Compositions of Ficus capensis stem. The analyses were done using standard biochemical methods. The results of Proximate composition showed that the stem contained moisture (21.94 ± 0.10 %), Crude Fat (2.45 ± 0.21 %), Crude protein (15.24 ± 0.05%), Crude Fiber (32.55 ± 0.06 %), Carbohydrate (18.79 ± 0.34 %) and Ash (9.04 ± 0.12 %). The Total energy value was 158 KCal/100g. The phytochemical analysis revealed the presence of Tannin (1.32 ± 0.01 mg/g), Alkaloid (0.55 ± 0.00 mg/g), Saponin (2.17 ± 0.00 mg/g), Glycoside (1.13 ± 0.00 mg/g), Terpenoids (0.10 ± 0.00 mg/g), Flavonoids (2.42 ± 0.02 mg/g), Steroids (0.54 ± 0.00 mg/) and Phenol (0.97 ± 0.00 mg/g). The result also revealed that the stem contained vitamins A (0.57 ± 0.02 mg/g), β-carotene (1.27 ± 0.02 mg/g), B1 (0.89 ± 0.02 mg/g), B2 (1.14 ± 0.01 mg/g), B3 (0.96 ± 0.01 mg/g), B6 (0.85 ± 0.01 mg/g) and B9 (1.28 ± 0.04 mg/g), C (0.81 ± 0.01 mg/g), D (0.26 ± 0.01 mg/g), E (0.85 ± 0.02 mg/g) and K (1.10 ± 0.02 mg/g). The Mineral composition include Calcium (34.01 mg/kg), Phosphorus (0.57 mg/kg), Chloride (2.56 mg/kg), Potassium (21.40 mg/kg), Sulphur (0.26 mg/kg), Iron (0.89 mg/kg), Manganese (0.07 mg/kg), Copper (0.28 mg/kg), Zinc (0.07 mg/kg), Cobalt (0.02 mg/kg) and Selenium (0.52 mg/kg). These results have shown that stem of Ficus capensis is a potential source of nutrients and bioactive compounds which are found useful in nutrition and therapy.

Shedding light on cancer immunology at the molecular level: A quantum biochemistry study of representative PD-1/PD-L1 conformations

BackgroundProgrammed death 1 (PD-1) binding to PD-L1 is a potent mechanism used by immunogenic tumors to evade the immune system and the immune checkpoint PD-1PD-L1 has emerged as a promising target in the search for new drugs to improve cancer treatment. The crystallographic structure of humanPD-1humanPD-L1 shed light on the molecular characterization of this system and allowed computational studies to be carried out to characterize structural behaviors. MethodsThis study demonstrated the importance of analyzing the flexibility of protein systems through molecular dynamics simulations (MDS) and its impacts on the interaction energy obtained through quantum biochemistry. ResultsThe computational results obtained provide a description of the flexibility and energetic profile of the PD-1PD-L1 contact surface using representative conformations from MDS. Variations of up to 50 % in the total interaction energy values were detected depending on the scrutinized conformation, which can be mainly attributed to the flexibility of the CC' loop, FG loop and ASP85-GLN91 of PD-1 and the MET58-LYS62 segment of PD-L1. Quantum biochemistry revealed the three hot spots in PD-L1: ARG113L-ARG125L > ILE54L-VAL76L > ALA18L-ASP26L; and two energetic hot spots in PD-1: ALA125-ARG139 > VAL63-GLN88. Nonetheless, VAL63-GLN88 and GLY124-ARG139 exhibit significant variation in interaction energy between different conformations, while ARG113L-ARG125L is the only hot spot with high energetic fluctuation on the PD-L1 surface. ConclusionThis is the first application of MDS coupled to dimensionality reduction and density functional theory (DFT) demonstrating new structural and energetic features that might be useful in discovering/designing more potent PD-1PD-L1 inhibitors.

Haute cuisine: A mixed-methods approach to assess gastronomic offer nutritional adequacy and importance given by chefs to food and nutrition guidelines

In recent years, a growing interest of society for out-of-home food experiences has been observed, concurrently with an increasing number of restaurants associated to haute cuisine. However, data on the nutritional adequacy of the meals offered in these restaurants is lacking. This study aimed to evaluate the perception of haute cuisine chefs in Portugal about the importance attributed to food and nutrition recommendations when planning their gastronomic offer and to assess the nutritional adequacy of the meals offered in these restaurants. A mixed-methods, cross-sectional study was conducted, in which all chefs from Michelin star-awarded restaurants in Portugal, in accordance to the Michelin Guide 2022 edition, were eligible and invited to participate. A qualitative content analysis of semi-structured face-to-face individual interviews (n = 11 chefs) and a quantitative assessment of the nutritional composition of appetizers, main courses and desserts (n = 29 recipes) were conducted between January and June of 2022. The majority of chefs reported giving much importance to nutrition principles while planning their menus, also showing positive attitudes and opinions towards healthy food practices and future partnerships with nutritionists. However, knowledge and perceptions regarding nutrition concepts were, in general, inconsistent and unobjective. Recipes' median energy contents ranged between 549 kcal/serving in meat courses and 1594 kcal/serving in desserts, with total fat contribution at around or above 40% of total energy value (TEV). Median saturated fat contents varied between 14% and 21% of TEV in appetizers and desserts, respectively. Sugar contents were the highest in desserts (median: 49% of TEV). Salt was particularly high in seafood dishes (median: 12.9 g/serving). The recipes evaluated showed an inadequate nutritional profile, with energy, total fat, sugar and salt contents frequently above maximum recommendations. Strategies aimed at improving chefs’ culinary practices are needed, namely through the enhancement of their literacy and awareness regarding nutrition principles. Their openness to collaborate with nutrition specialists should be exploited as an opportunity for future interventions.

Network Pharmacology Integrated With Quantum‐Polarized Ligand Docking and Molecular Simulation Revealed the Anti‐Diabetic Potential of Curcumin

AbstractDiabetes mellitus is a chronic metabolic disorder affecting millions of people worldwide and causes serious complications such as diabetic nephropathy. Curcumin, a natural polyphenol derived from turmeric, has demonstrated antidiabetic, anti‐inflammatory, and antioxidant properties. However, the molecular mechanisms underlying curcumin's anti‐diabetic effects remain incompletely understood. This study employed network pharmacology, molecular docking, and simulation techniques to explore the potential targets, and key pathways of curcumin in the treatment of diabetes. Using SwissTarget prediction and Superpred databases, we predicted the molecular targets for curcumin, while diabetes‐associated genes were obtained from DisGeNet. We identified 60 common targets for curcumin in diabetes. Protein‐protein interaction (PPI) analysis revealed three sub‐networks and ten hub genes with AKT1, TNF‐α, EGFR, and STAT3 identified as key hub genes that could serve as potential biomarkers. Gene enrichment analysis indicated that these genes primarily regulate insulin resistance and other metabolic pathways. Quantum‐polarized ligand docking (QPLD) showed that curcumin establishes multiple hydrogen and hydrophobic interactions with the essential amino acids of these hub targets. Molecular simulation results demonstrated stable dynamic behavior, a compact structure, and variations in residue flexibility. Binding free energy calculations using MM/GBSA and MM/PBSA methods validate curcumin's strong binding to the potential targets. Total binding free energy using MM/GBSA ranged from −21.35 to −30.94 kcal/mol while MM/PBSA calculations showed total binding free energy values between −19.80 and −26.66 kcal/mol. Altogether, this study provides valuable insights into the molecular targets of curcumin in diabetes and lays the foundation for future advancements in diabetes treatment.

Energy based damage model for low-cycle fatigue of ductile materials

A uniaxial material model for fatigue damage accumulation, established on the connection of unit elements, is presented in this paper. Although these units are regarded as micro-elements in the proposed model, they are based on a hysteretic operator that enables calculating hysteretic energy loss as an analytical expression. Further, this unit element represents a mechanical model with elastoplastic damage behavior in function of strain. The second level of modeling is defined by the connection of these units (micro-elements) with different values of total energy dissipated at failure. By changing the distribution of dissipated energy limit, various fatigue damage evolution laws are developed. Calculation of total and hysteretic energy loss in one loading cycle is also affected by fatigue damage as the varying number of unit elements are been eliminated when their maximum dissipation energy is reached. Material parameters for the model were defined based on the experimental monotonic and cyclic stress-strain tests, still, detailed comparison was not performed as the main advantage and aim of the paper was the development of the method for assessment of damage evolution in fatigue analysis. On the other hand, the number of cycles to failure ( Nf) and total heat dissipation are compared in both qualitative and quantitative aspects with experimental results. Finally, based on the proposed model, mean strain and load sequence effect diagrams were constructed. It is shown that the proposed model can provide a reliable estimation of fatigue life in the low-cycle regime of loading. The maximum error for the calculated Nf was 3% for constant strain loading for experiments with strain amplitude less than 5%. In load sequence fatigue life estimation, the proposed model demonstrated good accuracy, with a maximum error of 34%. Further, obtained results were achieved with different types of damage evolution that could be defined for the same material and fatigue life.

Sustainable Utilization of Novosadska variety Buckwheat as Cultivated Biodiversity-Friendly Crop

Buckwheat is important not only for its role in enhancing soil quality and preventing erosion but also for its excellent nutritional profile, making it suitable for use in functional foods. This study aimed to investigate how long-term storage (3, 6, and 9 months) affects chemical, nutritional, and antioxidative properties, phenolic acids, and the bioflavonoid profiles of Novosadska variety buckwheat. Standard methods were used for quality determinations, and instrumental methods (spectrophotometry, reverse-phase high-performance liquid chromatography) were employed to determine antioxidant activity and bioactive compounds in Novosadska variety buckwheat. One-way ANOVA and Tukey’s HSD post hoc tests were performed for statistical data processing. Throughout the storage period, proximate composition and starch content significantly decreased (p < 0.05), while total carbohydrates, β-glucan, and energy value significantly increased (p < 0.05). Significant decreases in pH and alcoholic acidity (pH = 0.55) and 0.33% DM were observed. Total phenol content and antioxidant activity decreased to 5.57 mg GAE/g DM TPC, 22.20 μmol Fe2+/g DM FRAP, and 8.12 μmol TE/g DM DPPH during storage (p < 0.05). Of the 15 phytochemical compounds, gallic, p-coumaric, trans-cinnamic acids, and epicatechin were highly abundant in this buckwheat variety, with a notable 38% decrease in epicatechin. Dihydrocaffeic and phloretic acids, daidzein, naringin, and naringenin were also quantified in buckwheat. Its easy adaptability to the environment, ability to attract various insects, being a speedy short-season growing plant for food, and numerous nutritional and health benefits give buckwheat the potential to be a sustainable and biodiversity-friendly crop.

Selective detection of food contaminants using engineered gallium-organic frameworks with MD and metadynamics simulations

The exclusion mechanism of food contaminants such as bisphenol A (BPA), Flavonoids (FLA), and Goitrin (GOI) onto the novel gallium–metal organic framework (MOF) and functionalized MOF with oxalamide group (MOF-OX) is evaluated by utilizing molecular dynamics (MD) and Metadynamics simulations. The atoms in molecules (AIM) analysis detected different types of atomic interactions between contaminant molecules and substrates. To assess this procedure, a range of descriptors including interaction energies, root mean square displacement, radial distribution function (RDF), density, hydrogen bond count (HB), and contact numbers are examined across the simulation trajectories. The most important elements in the stability of the systems under examination are found to be stacking π–π and HB interactions. It was confirmed by a significant value of total interaction energy for BPA/MOF-OX (− 338.21 kJ mol−1) and BPA/MOF (− 389.95 kJ mol−1) complexes. Evaluation of interaction energies reveals that L–J interaction plays an essential role in the adsorption of food contaminants on the substrates. The free energy values for the stability systems of BPA/MOF and BPA/MOF-OX complexes at their global minima reached about BPA/MOF = − 254.29 kJ mol−1 and BPA/MOF-OX = − 187.62 kJ mol−1, respectively. Nevertheless, this work provides a new strategy for the preparation of a new hierarchical tree-dimensional of the Ga-MOF hybrid material for the adsorption and exclusion of food contaminates and their effect on human health.

Discerning computational, in vitro and in vivo investigations of self-assembling empagliflozin polymeric micelles in type-2 diabetes.

Empagliflozin (EMPA) is an SGLT2 inhibitor, a new class of anti-diabetic medication, indicated for treating type-2 diabetes. Its low permeability, poor solubility and bioavailability limits its use in management of diabetes. The study was aimed to formulate EMPA loaded polymeric micelles (PMs) to overcome these obstacles in oral absorption. In silico studies-molecular docking, molecular dynamic simulation (MDS), and quantum chemical calculation were employed to study the interaction of EMPA with different polymers. EMPA loaded TPGS polymeric micelles (EMPA-TPGS-PMs) were formulated by direct dissolution method and characterized in terms of surface morphology, entrapment, particle size, in vitro drug release, and in vitro cytotoxicity (HEK293 cells). In vivo pharmacokinetic and pharmacodynamic studies were also performed. The results suggested a good interaction between TPGS and EMPA with lowest binding energy compared to other polymers. Further MDS results and DFT calculations validated the stable binding of the complex hence TPGS was selected for further wet lab experiments. The EMPA-TPGS complex displayed lower value of Total energy (T.E.) than its individual components, indicating the overall stability of the complex while, the energy band gap (∆E) value lied between the two individual molecules, signifying the better electron transfer between HOMO and LUMO of the complex. Based on the solubility, entrapment and cytotoxicity studies, 5% TPGS was selected for formulating drug loaded micelles. EMPA-TPGS5-PMs presented a size of 9.008 ± 1.25nm, Polydispersity index (PDI) of 0.254 ± 0.100, a controlled release behaviour upto 24h. SEM and AFM images of the nanoformulation suggested spherical particles whereas, DSC, and PXRD studies confirmed the loss of crystallinity of EMPA. A 3.12-folds higher AUC and a greater reduction in blood glucose levels was exhibited by EMPA-TPGS5-PMs in comparison to EMPA-SUSP in mice model. EMPA-TPGS-PMs has exhibited better bio absorption and therapeutic effectiveness in diabetes treatment. This improved performance would open the possibility of dose reduction, reduced dosing frequency & dose-related side effects, improving pharmaco-economics and thereby improved overall compliance to the patient. However, this translation from bench to bedside would necessitate studies in higher animals and human volunteers.

The healthy eating index for older adults: adaptation of the 2015 healthy eating index considering dietary guidelines for healthy aging.

The Healthy Eating Index (HEI) is a comprehensive measure to assess diet quality. Because of the various factors that influence the nutritional status of older adults, there is a need to adapt an index that assesses the quality of the diet considering the dietary requirements of aging and health promotion. This study aimed to adapt the HEI for older adults, considering their needs for healthy eating. Food consumption data was collected by means of three non-consecutive 24-hour food recalls (R24h). For the adaptation of the Healthy Eating Index for Older Adults (HEI-OA), the components and scoring methodology of HEI-2015 were maintained and Brazilian food intake recommendations for the older population were used, which are in line with international recommendations. The validity of the HEI-OA was assessed by four ideal diets, Mann-Whitney's test, Spearman's correlation analysis and Cronbach's coefficient. Content validity of the HEI-OA was confirmed by the maximum score for diets recommended to older adults and by the score between groups with known differences in diet quality. The HEI-OA total score did not correlate with total energy intake (TEI - total energy value: r = -0.141, p > 0.05). The total HEI-OA score showed a statistically significant correlation with several nutrients. These correlations allowed identifying that these nutrients are closely related to the components of the HEI-OA. The internal consistency value for the HEI-OA total score was 0.327, similar to the 2005 and 2010 versions of the HEI. The HEI was successfully adapted for use with older adults, presenting validity and reliability. The HEI-OA can be used to assess diet quality in line with international dietary guidelines for healthy aging.

Synthesis, Characterization, Molecular Docking, and Molecular Dynamics Studies of Schiff Bases of 2-Phenoxy-1-Phenyl-Ethanone as Antibacterial Agents

Background: The development of antimicrobial resistance and reduced discovery and commercialization of newer antibiotics point to the need for the discovery of novel anti-bacterial agents. Schiff bases are reported to possess a broad range of pharmacological activi-ties, which also include antibacterial activity. With this background, novel Schiff bases were synthesized. Aim: The present study aimed to synthesize novel Schiff bases of 2-phenoxy-1-phenyl-etha-none with aryl amines and evaluate their antibacterial activity. Methods: The desired Schiff bases were synthesized by condensing various aryl amines with 2-bromo-1-phenylethanone and characterized by physicochemical and spectral methods. The antibacterial activity of the synthesized Schiff bases was determined by the cup diffusion method. Molecular docking with Staphylococcus aureus tyrosyl-t-RNA synthetase (Protein Data Bank ID: 1JIJ) was performed using Autodock. Molecular dynamics simulation studies were performed using GROMACS. ADME analysis and drug-likeliness of the synthesized compounds were predicted using SwissADME. Protein-ligand interactions were studied using BIOVIA Discovery Studio Visualizer. Results: Out of the synthesized compounds, two compounds, sb_04 and sb_05, exhibited fair antibacterial activity. The compounds sb_04 and sb_05 exhibited better binding energy values than the original ligand of the target enzyme and comparable binding energy with ampicillin. The Autodock program estimated the binding free energy and inhibition constant values of compound sb_05 as -9.18 kcal/mol and 187.33 nM and for the compound sb_04 as -8.82 kcal/mol and 341.59 nM, respectively. The RMSD values of the compound sb_04 were stable throughout the duration of the simulation; however, the compound sb_05 showed lesser sta-bility in the docked complex. Interestingly, the compound sb_05 (-182.754 kJ/mol) exhibited stable interaction with a lower value of total interaction energy than sb_04 (-136.304 kJ/mol). The synthesized Schiff bases showed no violation of Lipinski’s rule of five and a bioavailabil-ity score in the range of 55% to 85%. Conclusion: The synthesized Schiff bases present a scaffold for the development of novel antibacterial agents, in particular the compounds sb_04 and sb_05.

Effects of a family interdisciplinary intervention on food processing and the stage of eating behavior change in overweight or obese adolescents.

Introduction: Due to the increasing prevalence of obesity in recent years, the treatment of excess weight has become necessary and a global public health problem, especially in childhood and adolescence. Objective: The present study aimed to analyze the effects of an interdisciplinary intervention on the processing and food consumption behavior of overweight and obese adolescents. Methods: This is a pre-experimental, analytical, and interventional study. Sixty-four adolescents (65% females and 35% males), with a mean age of 13.72 ± 2.46 years, who were overweight or obese, were included in the study. The interdisciplinary interventions took place over 12 weeks, three times a week, with the participation of an interdisciplinary team composed of physical education professionals (three times a week), nutritionists (twice a week), and psychologists (twice a week). To analyze the level of food processing, a 3-day food record was applied before and after the 12 weeks of intervention. Foods were calculated in grams, calories, and % of total energy value (TEI). Data were expressed as mean and standard deviation. Subsequently, the normality of the data was tested using the Kolmogorov-Smirnov test. After this confirmation, a paired t-test was performed to compare the pre-and post-intervention moments. Results: significant reduction in processed and ultra-processed foods and increased consumption of fresh foods in grams and calories (p<0.05). However, no significant differences were observed for consuming minimally processed foods (p>0.05). In addition, there were significant results in the domain portion size and quantity (p<0.01) and consumption of fruits and vegetables (p<0.05). Conclusion: 12 weeks of interdisciplinary interventions provided positive impacts on the level of food processing and consumption behavior of overweight and obese adolescents, contributing to the fight against obesity in adolescence.

Use of Different O/W or W/O Emulsions as Functional Ingredients to Reduce Fat Content and Improve Lipid Profile in Spanish Cured Processed Meat Product ('Chorizo').

In this work, three out of five types of oil-in-water and water-in-oil emulsions were selected to replace pork backfat to reduce the fat content and the improve monounsaturated and polyunsaturated fatty acid content in dry cured sausage ('chorizo'). Different characteristics of the new product were studied: the texture profile, color, nutritional value, lipid profile, vitamin E and thiobarbituric acid (TBA) and sensory qualities. The use of emulsions to replace the animal fat affected all color parameters, obtaining darker, less red and yellow products, which could impact the consumer's purchase intention. This replacement also altered the texture parameters, increasing or decreasing the hardness in comparison with the control sample. The cohesiveness, however, decreased in all cases, which meant that when the samples are cut for consumption, they disintegrated more than the traditional ones. The most relevant aspect for nutritional value is that the use of the new emulsions helped to reduce the total fat and energy value of the reformulated samples. The most significant aspect is that this reformulation helped to reduce the fat content-specifically, saturated fat-while increasing the content of Omega 3/6. The new formulas contained significant quantities of TBA and vitamin E when comparing them with the traditional product.

Exploring the optoelectronic and transport properties of novel ternary spinel semiconductors via first-principles calculation

Direct band gap ternary spinel semiconductors stand out for their tunable optoelectronic features and excellent thermal stability. Using the known density functional theory, we studied the interactions of the structural, optoelectronic, and transport features of novel direct band gap Y2MgX4 (X=S, Se) spinel ternary materials. The lowest energy for each structure was calculated by computing the total energy values associated with numerous volumes after the structure had relaxed. The valence band maximum and conduction band minimum were located at the Γ-point of BZ, providing a direct energy gap forboth materials. The components of the complex dielectric function, such as absorption coefficients, loss functions, optical conductivity, reflectivity, refractive index, and extinction coefficient were considered to determine their potential efficacy in optical devices. The peaks in ε1(ω) decline and approach the negative energy area for both materials, indicating metallicity within this range. The greatest absorption coefficient peaks for both materials were found around 13.5 eV, indicating that Y2MgS4 and Y2MgSe4 are appropriate choices for UV optoelectronic applications. The significant increase in the ZT at low temperatures may indicate that the materials used have valuable properties at these temperatures.

Optimizing Biomass Supply Chains to Power Plants under Ecological and Social Restrictions: Case Study from Poland

The growing demand for social and regulatory forest ecosystem services can significantly modify the availability and cost of biomass for energy purposes. This article presents a model for optimizing biomass supply chains using a linear programming framework integrated with a geographic information system (GIS). Based on a given type of biomass resource, its calorific value, price, distance from the power plant, and transportation costs, the model identifies the optimal source of biomass, allowing it to cover the demand for the required total energy value with the lowest possible costs. The case study includes the Połaniec power plant in southeastern Poland and potential sources of forest biomass and agricultural straw within 100 km of the plant. The impact of constraints on the availability and cost of biomass was analyzed in the following scenarios: (1) all forest and agriculture biomass is available, (2) forest area in Natura 2000 network is excluded, and (3) firewood and forests with dominated ecological and social function are excluded. Unit costs of biomass varied depending on biomass availability and energy demands. The lowest unit costs of biomass (3.19 EUR/MJ) were for energy demand at the level of 1 TJ yearly for all kinds of biomass and the highest (4.91 EUR/MJ) for ecological and social constraints and energy demand 4 TJ. As energy demand increased, unit costs increased, and the ability to meet this demand with just one type of biomass decreased. The energy biomass sector can utilize the model to benefit both biomass producers and their final buyers.