PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations.

The ab initio intermolecular potential of the He⋯HBr van der Waals (vdW) complex was calculated at the CCSD(T)/a5zBF level of theory and expanded in terms of the orthogonal Legendre polynomials. The PES then was implemented to calculate the interaction viscosity (η12) and diffusion (D12) coefficients through classical Mason-Monchick approximation (MMA), quantum mechanical close-coupling (CC), and molecular dynamics (MD) simulations. Energy-dependent Senftleben-Beenakker (SB) cross-sections were calculated using rotationally averaged cross-sections, and Boltzmann averaging was used to reveal the temperature dependence of the SB cross-sections over the temperature range of T = 50-1000 K. The calculated transport properties from MMA are in close agreement with the CC results, especially for temperatures lower than T = 900 K. The ab initio potential data then were used to derive LJ (12,6) and Vashishta MD force fields, and the equilibrium MD simulation methods were implemented to extract η12 and D12 coefficients using Einstein formulas. It was found that the Vashishta 3-body interaction potential model shows better accuracy than the LJ (12,6) model in MD simulations of D12. For η12, however, both MD potential models are successful, and an average absolute deviation of lower than 1% was obtained when compared to the quantum mechanical CC method.

Green leaf proteins: a sustainable source of edible plant-based proteins.

The rise in the global population, which is projected to reach 9.7 billion by 2050, has resulted in an increased demand for proteins in the human diet. The green leaves of many plants are an affordable, abundant, and sustainable source of proteins suitable for human consumption. This article reviews the various sources of green leaf proteins that may play an important role in alleviating global malnutrition, including those from alfalfa, amaranth, cabbage, cassava, duckweed, moringa, olive, radish, spinach, sugar beet, and tea. The structure of green leaves and the location of the proteins within these leaves are described, as well as methods for extracting and purifying these proteins. The composition, nutritional profile, and functional attributes of green leaf proteins are then discussed. The potential advantages and disadvantages of using green leaf proteins as functional food ingredients are highlighted. The importance of obtaining a better understanding of the composition and structure of different green leaves and the proteins extracted from them is highlighted. This includes an assessment of non-protein nitrogen and anti-nutritional compounds that may be present. Furthermore, the impact of isolation and purification techniques on the functionality of the plant protein ingredients obtained must be carefully evaluated.

Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO2 complex using a new PES.

The intermolecular potential energy surface (PES) of He⋯CO2 van der Waals (vdW) complex was computed at the RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential was fitted to an exact mathematical model using the Legendre expansion method. The fitted PES model was then used to calculate the interaction second virial coefficients (B12) considering the classical and first quantum corrections, and compared with the available experimental data in the temperature range of T = 50-463.2 K. The results of the experimental and calculated B12 reasonably agree. The fitted potential was also applied to compute the transport and relaxation properties of He⋯CO2 complex from classical Mason-Monchick approximation (MMA) and Boltzmann weighting method (BWM), and the full quantum mechanical close-coupling (CC) solution of the Waldmann-Snider kinetic equation. The average absolute deviation percent (AAD%) of the experimental and CC calculated viscosity (η12) and diffusion coefficients (D12) were found to be 1.4% and 1.9%, respectively, which are in the range of the experimental uncertainties. However, the AAD% of MMA for η12 and D12 were found to be 11.2% and 11.9%, respectively. It was also found that as the temperature increased, the accuracy of MMA decreased compared to the CC method, which may be related to the elimination of the contribution of the rotational degrees of freedom, especially the off-diagonal elements in the classical MMA method. Furthermore, equilibrium classical molecular dynamics (MD) simulations based on the Green-Kubo time correlation function were performed using the Morse, LJ(12,6), and Vashishta potential models to calculate η12 and D12. The AAD% for η12 and D12 were found to be ∼13% and ∼30%, respectively, at the temperature range of T = 200-1000 K.

Photocatalytic degradation of remdesivir nucleotide pro-drug using [Cu(1-methylimidazole)4(SCN)2] nanocomplex synthesized by sonochemical process: Theoretical, hirshfeld surface analysis, degradation kinetic, and thermodynamic studies.

The first ultrasonic synthesis of [Cu(L)4(SCN)2] (L = 1-methylimidazole) nanocomplex was carried out under ultrasonic irradiation, and its photocatalytic performance for the degradation of remdesivir (RS) under sunlight irradiation was comprehensively investigated for the first time in this study. The physicochemical properties of the synthesized photocatalyst were examined by Fourier-transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), diffuse reflectance spectroscopy (DRS), and thermogravimetric analysis (TGA) techniques. The band gap of the synthesized [Cu(L)4(SCN)2] nanocomplex was determined to be 2.60 eV by the diffuse reflectance spectroscopy method using Kubelka-Munk formula. The photocatalytic performance of nanocomplex was examined for the removal of remdesivir under sunlight from water for which the results indicated that an amount of 0.5 gL-1 of the [Cu(L)4(SCN)2] nanocomplex was sufficient to remove more than 96% remdesivir from its 2 mg L-1 concentration within 20 min, at pH = 6. The kinetic data showed that the photodegradation onto the [Cu(L)4(SCN)2] nanocomplex has a high correlation (0.98) with the pseudo-second-order kinetic model. The decrease in chemical oxygen demand (COD) (from 70.5 mg L-1 to 36.4 mg L-1) under optimal conditions clearly confirmed the mineralization of the RS drug. The values of ΔS° (-0.131 kJ mol-1 K-1) and ΔH° (-49.750 kJ mol-1) were negative, indicating that the adsorption process was spontaneous and more favorable in lower temperatures. Moreover, the RS structure in the open shell state and the high HOMO and LUMO gaps based on the M06/6-31 + G (d) level of theory may be a confirmation of this fact. In addition, the Hirshfeld surface analysis (HSA) of the crystal packing of the prepared complex was discussed in detail to evaluate the interactions between the crystal packings. The results of this study confirm that the [Cu(L)4(SCN)2] nanocomplex can be successfully used for the photodegradation of pharmaceutical contaminants.

Amaranth proteins: From extraction to application as nanoparticle-based delivery systems for bioactive compounds.

Amaranth proteins can be produced more sustainably than animal proteins, and they have amino acid compositions that are nutritionally balanced, which makes them attractive candidates for various applications in the food and pharmaceutical industries. This article provides an overview of the composition and techno-functional properties of amaranth protein, including its solubility, emulsification, gelation, foaming, and binding properties. These properties play an important role in the use of amaranth proteins for formulating nanoparticle-based delivery systems with good functional attributes. Amaranth proteins have structural and physicochemical properties suitable for fabricating protein-based nanoparticles. These nanoparticles can be used to encapsulate and control the release of bioactive compounds. However, challenges associated with the presence of anti-nutritional factors in amaranth proteins need to be addressed. These antinutrients negatively affect the bioavailability and digestibility of proteins and bioactive compounds. Hence, strategies to mitigate these challenges are discussed, including processing technologies and genetic engineering methods.

Plant-based proteins from agro-industrial waste and by-products: Towards a more circular economy.

There is a pressing need for affordable, abundant, and sustainable sources of proteins to address the rising nutrient demands of a growing global population. The food and agriculture sectors produce significant quantities of waste and by-products during the growing, harvesting, storing, transporting, and processing of raw materials. These waste and by-products can sometimes be converted into valuable protein-rich ingredients with excellent functional and nutritional attributes, thereby contributing to a more circular economy. This review critically assesses the potential for agro-industrial wastes and by-products to contribute to global protein requirements. Initially, we discuss the origins and molecular characteristics of plant proteins derived from agro-industrial waste and by-products. We then discuss the techno-functional attributes, extraction methods, and modification techniques that are applied to these plant proteins. Finally, challenges linked to the safety, allergenicity, anti-nutritional factors, digestibility, and sensory attributes of plant proteins derived from these sources are highlighted. The utilization of agro-industrial by-products and wastes as an economical, abundant, and sustainable protein source could contribute towards achieving the Sustainable Development Agenda's 2030 goal of a "zero hunger world", as well as mitigating fluctuations in food availability and prices, which have detrimental impacts on global food security and nutrition.

Clove Essential Oil: Chemical Profile, Biological Activities, Encapsulation Strategies, and Food Applications.

Plants have proven to be important sources for discovering new compounds that are useful in the treatment of various diseases due to their phytoconstituents. Clove (Syzygium aromaticum L.), an aromatic plant widely cultivated around the world, has been traditionally used for food preservation and medicinal purposes. In particular, clove essential oil (CEO) has attracted attention for containing various bioactive compounds, such as phenolics (eugenol and eugenol acetate), terpenes (ß-caryophyllene and α-humulene), and hydrocarbons. These constituents have found applications in cosmetics, food, and medicine industries due to their bioactivity. Pharmacologically, CEO has been tested against a variety of parasites and pathogenic microorganisms, demonstrating antibacterial and antifungal properties. Additionally, many studies have also demonstrated the analgesic, antioxidant, anticancer, antiseptic, and anti-inflammatory effects of this essential oil. However, CEO could degrade for different reasons, impacting its quality and bioactivity. To address this challenge, encapsulation is viewed as a promising strategy that could prolong the shelf life of CEO, improving its physicochemical stability and application in various areas. This review examines the phytochemical composition and biological activities of CEO and its constituents, as well as extraction methods to obtain it. Moreover, encapsulation strategies for CEO and numerous applications in different food fields are also highlighted.

Recent Advances in Potential Health Benefits of Quercetin.

Quercetin, a flavonoid found in fruits and vegetables, has been a part of human diets for centuries. Its numerous health benefits, including antioxidant, antimicrobial, anti-inflammatory, antiviral, and anticancer properties, have been extensively studied. Its strong antioxidant properties enable it to scavenge free radicals, reduce oxidative stress, and protect against cellular damage. Quercetin's anti-inflammatory properties involve inhibiting the production of inflammatory cytokines and enzymes, making it a potential therapeutic agent for various inflammatory conditions. It also exhibits anticancer effects by inhibiting cancer cell proliferation and inducing apoptosis. Finally, quercetin has cardiovascular benefits such as lowering blood pressure, reducing cholesterol levels, and improving endothelial function, making it a promising candidate for preventing and treating cardiovascular diseases. This review provides an overview of the chemical structure, biological activities, and bioavailability of quercetin, as well as the different delivery systems available for quercetin. Incorporating quercetin-rich foods into the diet or taking quercetin supplements may be beneficial for maintaining good health and preventing chronic diseases. As research progresses, the future perspectives of quercetin appear promising, with potential applications in nutraceuticals, pharmaceuticals, and functional foods to promote overall well-being and disease prevention. However, further studies are needed to elucidate its mechanisms of action, optimize its bioavailability, and assess its long-term safety for widespread utilization.

Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes.

Nanostructures, nowadays, found growing applications in different scientific and industrial areas. Nano-coins, nanosheets, and nanotubes are used in medical applications as sensors or drug delivery substances. The aim of this study is to explore the adsorption of 1-Adamantylamine drug on the pristine armchair boron nitride nanotubes (BNNTs) with BNNT(5,5), BNNT(6,6), and BNNT(7,7) chirality along with the P, As, Al and Ga-doped BNNTs, using the quantum mechanical density functional methods. Considering the fact that dispersion effects are important in the case of weak Van der Waals interactions, computations have been done using B3LYP hybrid functional with the implementation of the D3(BJ) empirical dispersion correction methods. Quantum theory of atoms in molecules, natural bonding orbitals, and Kohn-Sham orbitals were used to investigate the nature and type of the adsorption process. The results showed that, while the adsorption of 1-Adamantylamine on the outer surface of pristine BNNT is physical in nature, doping can improve the ability of detracted BN to adsorb the drug through chemical bonds. Also, it was found that, by increasing the radius of the BNNT the adsorption energy was decreased. In conclusion, results of the present work suggest that, Ga doped nanotube, due the chemisorption, is not an ideal nanotube in drug delivery of 1-Adamantylamine drug, whereas, the other studied cases physiosorbed the drug, and may not have serious problem in release of the 1-Adamantylamine drug.

Buttermilk as Encapsulating Agent: Effect of Ultra-High-Pressure Homogenization on Chia Oil-in-Water Liquid Emulsion Formulations for Spray Drying.

Functional foods are highly demanded by consumers. Omega-3 rich oil and commercial buttermilk (BM), as functional components, used in combination to produce emulsions for further drying may facilitate the incorporation to foods. Ultra-high-pressure homogenization (UHPH) has a great potential for technological and nutritional aspects in emulsions production. The present study aimed to examine the potential improvement of UHPH technology in producing buttermilk-stabilized omega-3 rich emulsions (BME) for further drying, compared with conventional homogenization. Oil-in-water emulsions formulated with 10% chia: sunflower oil (50:50); 30% maltodextrin and 4 to 7% buttermilk were obtained by using conventional homogenization at 30 MPa and UHPH at 100 and 200 MPa. Particle size analysis, rheological evaluation, colloidal stability, zeta-potential measurement, and microstructure observations were performed in the BME. Subsequent spray drying of emulsions were made. As preliminary approximation for evaluating differences in the homogenization technology applied, encapsulation efficiency and morphological characteristics of on spray-dried emulsions (SDE) containing 21.3 to 22.7% oil content (dry basis) were selected. This study addresses the improvement in stability of BME treated by UHPH when compared to conventional homogenization and the beneficial consequences in encapsulation efficiency and morphology of SDE.