Total Energy Values Research Articles

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.

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.

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.

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.

Structural characterization and keto-enol tautomerization of 4-substituted pyrazolone derivatives with DFT approach

The synthesis of two pyrazolone derivative compounds, PYR-I(4-Acetyl-1-(4-chlorophenyl)-3-isopropyl-1H-pyrazol-5(4H)-one) and PYR-II1-(4-Chlorophenyl))-3-isopropyl-5-oxo-4,5-5-dihydro-1H-pyrazole-4-carbaldehyde, their characterization by FT-IR, NMR, UV–Vis and GC-MS techniques, and the evaluation of the keto-enol tautomerization process of the structures along with the DFT approach and spectral data were reported in this paper. Spectral findings indicated that PYR-I was stable at the keto state. The IR spectrum recorded in solid form showed that the PYR-II structure was stable in the enol state, while the NMR spectrum in the solution medium showed that it was stable in the keto state. DFT-based analyses were realized with the B3LYP hybrid functional and the 6–311++G(d,p) basis set. The modelled keto, transition and enol state molecular geometries of structures were optimized in the gas phase and different solvent media and the total energy and dipole moment values were investigated at the specified theoretical level. The possible keto-enol tautomerism mechanism of the structures was evaluated through some thermodynamic parameters such as the difference in free Gibbs energy (ΔG), enthalpy (ΔH), entropy (ΔS), and predictive tautomeric equilibrium constants (Keq), acidity constants (pKa) and percentages of tautomers at 298.15 K and 1 atm pressure. The results of these analyses based on the DFT approach indicated that the keto-enol tautomer equilibrium heavily favours the keto form for PYR-I and the enol form for PYR-II in all cases. Moreover, natural bond orbital (NBO) analysis was performed for the tautomers, and the chemical reactivity profiles of the most stable tautomers were examined with the values of frontier molecular orbital energy and some reactivity descriptors.

Chemical composition, energy content, and nutrient digestibility of rye grain in broiler chickens

The development of livestock farming is always associated with the search for new dietary components that increase feed efficiency or reduce feed costs. The maximum use of regional, conventional feed in the feeding of farm animals is quite relevant today. Furthermore, certain feeds, the production of which is accompanied by low greenhouse gas emissions, help reduce the carbon footprint of the diet as a whole. The purpose of this study was to determine the nutritional value of rye grain of the modern hybrid KWS Tayo and the digestibility of nutrients in poultry. The chemical composition of grain, digestibility of nutrients in broiler chickens, and total energy content were investigated. The chemical composition of feed, compound feed, and litter was determined according to the Wende method. Nutrient digestibility studies were conducted on broiler chickens of the ROSS-308 cross. For the physiological experiment, 5 chickens aged 22 days were selected. The experiment was carried out using a complex method, by replacing part of the basic diet. The experiment consisted of 2 parts. In the first experiment, the nutrient digestibility of the main diet was determined – compound feed containing 5% rye grain; in the second, the main diet with an additional 5% rye grain was used. The calculation was made on the assumption that the digestibility of nutrients in the main diet was the same in both experiments. The compound feed was balanced according to the recommendations of the cross developer. The energy content of rye grain was calculated in J of metabolisable energy by the regression equation, based on the data on the content of digestible protein, fat, fibre, and NFES determined in the physiological experiment. The average dry matter content of the rye samples was 87.4%. The content of the main nutrients in the grain of natural moisture was as follows: crude protein – 8.87±0.484%; crude fat – 1.63±0.105%; NFES – 73.95±0.494%, and crude ash – 0.53±0.109%. The nutrient digestibility of rye grain was as follows: crude protein – 76%; crude fat – 82%, crude fibre – 8%; NFES – 81% and organic matter – 78%. The total energy value of rye grain was 12.420±0.2573 MJ/kg of metabolic energy for poultry. Nutritionists can use the nutritional and nutrient digestibility data of rye grain to develop practical recipes for poultry compound feed

A comprehensive study on the intermolecular interactions and energy frameworks exist in crystal structures of Form-I, Form-II and Form-III polymorphs of Ethyl maltol

The present study serves as a comprehensive investigation into the molecular crystal structures of three polymorphic forms of ethyl maltol. Crystal structures of the polymorphs grown via slow evaporation and quench cooling crystallization processes were determined through single crystal X-ray diffraction (SCXRD) analysis. Through the utilization of SCXRD data CIF file as an input, we explored the nature and strength of intermolecular interactions, atom pair close contacts, interaction types, 2D fingerprint plots, surface characteristics and percentage of voids present within each polymorph of ethyl maltol. The comparative analysis involves the application of advanced methods, such as Hirshfeld surface analysis and 3D-energy frameworks using Crystal Explorer 17.5. In a supramolecular organization, intermolecular interaction between the carbonyl and hydroxyl groups is a collective structural motif employed among the three polymorphs. However the three polymorphs share common structural features, but the conformations within the crystal packing of each form are different from each other. Shape Index and Curvedness surfaces reveal π stacking interactions with varying properties on differing sides of the molecular moieties between the polymorph. Fingerprint analysis emphasizes that (H…H) is the predominant interaction whereas (O…H) and (H…O) interactions contribute more towards the generation of H-bond interactions in the structure of ethyl maltol polymorphs. The crystal structures of all the three ethyl maltol polymorphs stabilized by various intermolecular contacts within the Hirshfeld surface area was comparable. The interaction energy and the 3D-energy frameworks offer a visualization of the crystal packing topology, enhancing our understanding of the three-dimensional arrangement of molecules and their structural stability. The resulting overall average total energy values for Form-I, Form-II and Form-III polymorphs of ethyl maltol are -56.3 kJ /mol, -74 kJ /mol and -80.45 kJ /mol respectively which reveals that all the three polymorphs show a significant difference in their total energies and reveals further that Form-III polymorph of ethyl maltol is the most stable one while Form-I is the least stable and Form-II is metastable relatively. Moreover, the dispersion energy framework is predominant over the electrostatic energy framework. The void analysis reveals the percentage of volume occupied by the voids present in the unit cell of Form-I, Form-II, and Form-III polymorphs of ethyl maltol are found to be 7.20%, 6.55 %, and 9.43% respectively.

Pinostrobin and its derivatives as novel anti-breast cancer agents against human oestrogen receptor alpha: In silico studies of ADMET, docking, and molecular dynamics

Background: Breast cancer is the main cause of cancer death among women. The issue is more complex due to the side effects and resistance of the currently used breast cancer drugs. Pinostrobin, a compound found in Boesenbergia pandurata, has anticancer activity. Modifying the structure of pinostrobin can improve drug bioavailability, reduce toxicity, and work more selectively. Objective: This study aimed to predict the potentials of pinostrobin and its derivatives as anti-breast cancer agents against human oestrogen receptors by an in silico approach. Methods: The pkCSM was utilised to predict the ADMET characteristics. The interaction of ligands with the binding site of the human oestrogen receptor alpha with PDB ID 3ERT was used for molecular docking using MOE, and AMBER was then used for molecular dynamic simulation. Results: Pinostrobin pentanoate had good pharmacokinetic properties and was neither mutagenic nor hepatotoxic. Based on molecular docking, it was more potent compared to pinostrobin, with binding free energy values of -7.849 kcal/mol. Furthermore, in the interaction stability evaluation using 100 ns molecular dynamic simulation by the MM-GBSA calculation method, pinostrobin pentanoate had a stable interaction with a total bond energy value of -9.943 kcal/mol. Conclusion: Pinostrobin pentanoate has the potential as an anti-breast cancer alternative through the human oestrogen receptor alpha.

THE INFLUENCE OF TILT ANGLE ON THE DAILY PROFILE TOTAL ENERGY OF PHOTOVOLTAIC POLYCRYSTAL

This preliminary study aims to determine the daily profile of the power output generated from solar panels, with variations in the house’s roof angles of 15º, 0º, 15º. Tilt angle investigation expects to discover the impact of placing solar panels on the slope of the tile used on the house’s roof. The collecting data of this study was investigated the data of current and voltage every hour that produced by solar panel. Besides, this study also comparing the result of total energy output value for daily profile of solar panel during ten hour per day (start from 7 am to 5 pm). The results show that solar panels with an angle of -15º at 07:00 – 10:00 WIB have higher output voltage and current than other angle variations. At a tilt angle of 0º, the output voltage and current of the solar panel are higher at 11:00-14:00 WIB, while at a tilt angle of 15º in the afternoon. Based on observations, each solar panel with exposure for 10 hours obtained the total energy value for polycrystalline solar panels with a tilt angle of -15º of 258.44 Wh, solar panels with an angle of 0º obtained an energy value of 263.64 Wh, and a tilt angle of 15º obtained energy values 260.69 Wh. The photonic energy emitted for 10 hours is 2097.47 Wh. The energy efficiency value for each polycrystalline solar panel is 12.32% for the angle of -15º, the angle of 0º is 12.57%, and 12.43% for the angle of 15º. In conclusion, variations in the angle of the solar panels have significant effect on the voltage, current, and energy generated from polycrystalline solar panels in every hour. However, based on the data result the total energy exposure and the efficiency value for each variation angle has no significant different. Pyramid-shaped house roof construction has the advantage of increasing the value of the cross-sectional area of the tile, which has the opportunity to install wider-sized solar panels so that a greater value of electrical energy is obtained.

Evaluation of Field Performance and Energy Consumption of a Medium-sized Combine Harvester for Harvesting Glutinous Rice in Malaysia

A medium-sized combine harvester has been recently deployed to harvest newly introduced high-value glutinous rice in Malaysia. Thus, efficient utilisation of combine harvesters during harvest is essential to minimise operating costs and grain loss. This study evaluated a medium-sized combine harvester’s performance and energy consumption for harvesting glutinous rice. The experiment was carried out on a one-hectare paddy field with three sub-plots using a central composite design (CCD). A time-motion study was conducted during the harvesting operation to determine the combine harvester’s performance parameters, which included field operating speed (FS), field efficiency (FE), theoretical field capacity (TFC), effective field capacity (EFC), grain throughput capacity (GTC), fuel consumption (FC) and field machine index (MI). The energy expended during the operation, which included machinery energy (ME), fuel energy (FCE), human energy (HE), and total energy (TE) input, were also computed. The average FS, FE, TFC, EFC, FC, and MI values were 2.42 km/h, 59.78%, 0.56 ha/h, 0.33 ha/h, 14.89 l/ha, and 0.30, respectively. The mean values of ME, FCE, HE, and TE were 305.35, 711.69, 3.62, and 1020.66 MJ/ha, respectively. The combine harvester achieved an average grain throughput capacity (GTC) of 1796.91 kg/h, demonstrating its effectiveness in handling glutinous rice harvesting. The average time distribution for the harvesting operation, such as effective harvesting time, turning/reversing time, and unloading time, was 1.85 h/ha, 0.38 h/ha, and 1.05 h/ha, respectively. Based on the results, it is concluded that the medium-sized combine harvester is technically and economically suitable for harvesting glutinous rice.