Mathematical modeling for prediction of physicochemical characteristics of cardiovascular drugs via modified reverse degree topological indices.

Global health concerns persist due to the multifaceted nature of heart diseases, which include lifestyle choices, genetic predispositions, and emerging post-COVID complications like myocarditis and pericarditis. This broadens the spectrum of cardiovascular ailments to encompass conditions such as coronary artery disease, heart failure, arrhythmias, and valvular disorders. Timely interventions, including lifestyle modifications and regular medications such as antiplatelets, beta-blockers, angiotensin-converting enzyme inhibitors, antiarrhythmics, and vasodilators, are pivotal in managing these conditions. In drug development, topological indices play a critical role, offering cost-effective computational and predictive tools. This study explores modified reverse degree topological indices, highlighting their adjustable parameters that actively shape the degree sequences of molecular drugs. This feature makes the approach suitable for datasets with unique physicochemical properties, distinguishing it from traditional methods that rely on fixed degree approaches. In our investigation, we examine a dataset of 30 drug compounds, including sotagliflozin, dapagliflozin, dobutamine, etc., which are used in the treatment of cardiovascular diseases. Through the structural analysis, we utilize modified reverse degree indices to develop quantitative structure-property relationship (QSPR) models, aiming to unveil essential understandings of their characteristics for drug development. Furthermore, we compare our QSPR models against the degree-based models, clearly demonstrating the superior effectiveness inherent in our proposed method.

Preparation and Study of the Physicochemical and Functional Properties of Nano/Micromicellar Structures Containing Chokeberry Fruit Pomace Extracts Using Egg White and Egg Yolk.

There is currently a growing interest in health-promoting foods. The beneficial effects of food on human health are actively promoted by health professionals and nutritionists. This growing awareness is influencing the increasing range of functional foods and the pursuit of more innovative solutions. Recent research indicates that spherical nanoparticles have the potential to be used as functional biomaterials in the food industry, particularly for encapsulating hydrophobic natural phytochemicals. Techniques and systems based on micro- and nano-encapsulation are of great importance in the food and pharmaceutical industries. It is of paramount importance that encapsulation materials are safe for use in food. The aim of this study was to obtain micelles containing extracts from chokeberry fruit pomace using egg yolk powder (EYP) for emulsification (as a source of lecithin) and egg white powder (EWP) for stabilisation. The structural properties of the micelles in the resulting powders were characterised using Fourier transform infrared spectroscopy (FTIR). Scanning electron microscopy (SEM) analysis confirmed the presence of spherical micellar structures between 500 and 1000 nm in size. The water activity and water content of the obtained powders were determined, and the thermal (DSC) and antioxidant properties were investigated. The results indicated that the powder with the micellar structures had a higher stability compared to the powder obtained by simple mixing without the use of encapsulation techniques.

Optimization of Enzymolysis Modification Conditions of Dietary Fiber from Bayberry Pomace and Its Structural Characteristics and Physicochemical and Functional Properties.

Bayberry pomace, a nutrient-rich material abundant in dietary fiber (DF), has historically been underutilized due to a lack of thorough research. This study aimed to investigate the physicochemical and functional properties of the DF. Ultrasonic enzymatic treatment was performed to extract the total DF, which was then optimized to produce modified soluble dietary fiber (MSDF) and insoluble dietary fiber (MIDF). The optimized conditions yielded 15.14% of MSDF with a water-holding capacity (WHC) of 54.13 g/g. The DFs were evaluated for their structural, physicochemical, and functional properties. The MSDF showed a higher (p < 0.05) WHC, oil-holding capacity (OHC), swelling capacity (SC), cation exchange capacity (CEC), and glucose adsorption capacity (GAC) (about 14.15, 0.88, 1.23, 1.22, and 0.34 times) compared to the DF. Additionally, the MSDF showed strong, superior radical scavenging and blood sugar-lowering capabilities, with a more porous surface morphology. A Fourier-transform infrared (FT-IR) spectroscopy analysis indicated that enzymatic modification degraded the cellulose and hemicellulose, reducing the DF crystallinity. Overall, the results demonstrated that cellulase hydrolysis could effectively improve the physicochemical and functional properties of DF, thereby paving the way for its development into functional food products.

Effect of butylated hydroxytoluene (BHT) concentrations on polymerization shrinkage stress and other physicochemical properties of experimental resin composites.

The present study examined different concentrations of the butylated hydroxytoluene (BHT) inhibitor on the kinetics of conversion, polymerization shrinkage stress, and other correlated physicochemical properties of experimental resin composites (ERC). A model composite was formulated with 75 wt% filler containing 0.5 wt% camphorquinone and 1 wt% amine with BHT concentrations of 0.01 wt% (BHT-0.01); 0.1 wt% (BHT-0.1); 0.25 wt% (BHT-0.25); 0.5 wt% (BHT-0.5); 1 wt% (BHT-1), and control (no BHT). They were tested on polymerization shrinkage stress (PSS; n = 5), degree of conversion (DC; n = 3), maximum polymerization rate (RpMAX; n = 5), water sorption (Wsp; n = 0), and solubility (Wsl; n = 10), flexural strength (FS; n = 10), flexural modulus (FM; n = 10), Knoop microhardness (KH; n = 10), and microhardness reduction (HR; n = 10). Data concerning these tests were submitted to one-way ANOVA and Tukey's test (α = 0.05; ß = 0.2). BHT-0.25, BHT-0.5, and BHT-1 showed a gradually significant decrease in PSS (p = 0.037); however, BHT-1 demonstrated a decrease in the physicochemical properties tested. Thus, within the limitations of this study, it was possible to conclude that BHT concentrations between 0.25 and 0.5 wt% are optimal for reducing shrinkage stress without affecting other physicochemical properties of ERCs.

Effect of bittern immersion on textural properties and water-holding capacity in beef.

Hard meat has low market value; hence, we used bittern as a novel meat tenderizer for bovine M. semitendinosus, one of a hard muscle. We investigated the effects of beef immersion in bittern, a basic solution primarily comprising MgCl2, on textural properties and water-holding capacity. Muscle samples from M. semitendinosus of Holstein steers were immersed in seven different solutions (RO, NaCl, MgCl2, red wine, pH 3, bittern, and pH 8) and heated at 80°C for 5min. The pH of the beef and immersion solutions, water-holding capacity, and maximum load of the meat were measured. Although beef immersed in red wine (pH 3) had a lower pH and water-holding capacity, that immersed in bittern (pH 8.4) had a higher pH and higher water holding capacity. These results indicate that immersion in acidic red wine may harden beef and that immersion in basic bittern may be more effective in maintaining water-holding capacity and softening beef.

Biodegradable Microplastic-Driven Change in Soil pH Affects Soybean Rhizosphere Microbial N Transformation Processes.

The potential impacts of biodegradable and nonbiodegradable microplastics (MPs) on rhizosphere microbial nitrogen (N) transformation processes remain ambiguous. Here, we systematically investigated how biodegradable (polybutylene succinate, PBS) MPs and nonbiodegradable (polyethylene, PE) MPs affect microbial N processes by determining rhizosphere soil indicators of typical Glycine max (soybean)-soil (i.e., red and brown soils) systems. Our results show that MPs altered soil pH and dissolved organic carbon in MP/soil type-dependent manners. Notably, soybean growth displayed greater sensitivity to 1% (w/w) PBS MP exposure in red soil than that in brown soil since 1% PBS acidified the red soil and impeded nutrient uptake by plants. In the rhizosphere, 1% PBS negatively impacted microbial community composition and diversity, weakened microbial N processes (mainly denitrification and ammonification), and disrupted rhizosphere metabolism. Overall, it is suggested that biodegradable MPs, compared to nonbiodegradable MPs, can more significantly influence the ecological function of the plant-soil system.

Physicochemical characteristics of tea seed starches from twenty-five cultivars.

The physicochemical features of starches separated from tea seeds of 25 cultivars were analyzed. The distinct characteristic of tea seed starches was that they had high apparent amylose content (AAC, 28.94-39.91 %) and resistant starch contents (4.64-8.24 %), suggesting that tea starch can be used for production of low glycemic index food. One cultivar (T12) had smallest breakdown (74.2 RVU) and highest gel hardness, indicating it performed stably during shear thinning, resulting in a firm texture. Another cultivar (T25) had a peak viscosity of 417.6 RVU, a large breakdown and small setback, suggesting a low tendency for retrogradation. There was a range of 61.6 °C to 77.5 °C for the peak gelatinization temperature and 0.163 to 0.390 for the flow behavior index values. These parameters could serve for selecting suitable starches with minor differences in physicochemical properties for food use. Correlation analysis indicated that AAC is a key factor determining starch retrogradation properties. The broad genetic diversity in the tea seed starch physicochemical features provided potentially versatile applications in the food industry. The results gained from the present study contribute to a better understanding of tea seed starch quality, and encourage its application in many value-added food products.

Radio frequency drying on functional diversity of tiger nut flour: Effects on physicochemical, structural, and rheological properties.

Tiger nut (TN) is a valuable nutrient and gluten-free tuber. To achieve high-quality TN flour as functional ingredients in food, it is essential to develop effective drying technologies for TN. Five drying methods including natural drying (Control), hot-air drying (HD), radio frequency single drying (RFSD), RF assisted hot-air drying (RFHD), and RF- vacuum drying (RFVD) were selected and compared to determine their effects on physiochemical, structural, and rheological properties of TN flour. Results showed that RF drying (RFD) significantly improved the hydration, oil-absorbing, and antioxidant activity capacity, especially for RFVD. RFHD exhibited greater color (BI = 13.80 ± 0.05 and C = 10.26 ± 0.05) and reducing sugar content (253.50 ± 2.27 mg d.b.) than RFSD and RFVD. The gelatinization temperature, enthalpy value, and particle size (57.30-269.33 µm) of TN flour were reduced. The structural property results indicated that RFD reduced the relative crystallinity and short-range ordering of the flour, altered protein secondary structure, and caused the damaged microstructure in comparison with Control and HD groups. All sample gels exhibited a weak strain overshoot behavior (type III) under large amplitude oscillations, and RFD resulted in a reduced viscoelastic behavior. RFD could be an effective method to produce functional TN flour.

Influences of ultrasonic treatment on the physicochemical properties and microstructure of diacylglycerol-loaded emulsion stabilized with soybean protein isolate and sodium alginate.

This study examined the impacts of ultrasonic power (0, 150, 300, 450, 600, and 750 W) and ultrasonic durations (3, 6, 9, 12, and 15 min) on the physicochemical properties and microstructure of diacylglycerol (DAG)-loaded emulsions stabilized with soybean protein isolate (SPI) and sodium alginate (SA). The findings indicated that the smallest particle size, zeta potential, and contact angle for SPI-SA-DAG emulsions were respectively 5.58 µm, -49.85 mV, and 48.65°, achieved at an ultrasonic power of 450 W. The emulsification properties, loss modulus, storage modulus, and apparent viscosity of the emulsions were optimal at this power setting and at a duration of 9 min. Analytical techniques, including confocal laser scanning-, scanning electron-, and atomic force microscopy, revealed that ultrasonication significantly altered emulsion aggregation state, with the surface roughness (Rq) being minimized at 450 W. These results demonstrated that the stability of SPI-SA-DAG emulsions can be effectively enhanced by an appropriate ultrasonic treatment at 450 W for 9 min. This research provides theoretical support for the broad application of sonication techniques in the food industry.

Unraveling the role of physicochemical differences in predicting protein-protein interactions.

The ability to accurately predict protein-protein interactions is critically important for understanding major cellular processes. However, current experimental and computational approaches for identifying them are technically very challenging and still have limited success. We propose a new computational method for predicting protein-protein interactions using only primary sequence information. It utilizes the concept of physicochemical similarity to determine which interactions will most likely occur. In our approach, the physicochemical features of proteins are extracted using bioinformatics tools for different organisms. Then they are utilized in a machine-learning method to identify successful protein-protein interactions via correlation analysis. It was found that the most important property that correlates most with the protein-protein interactions for all studied organisms is dipeptide amino acid composition (the frequency of specific amino acid pairs in a protein sequence). While current approaches often overlook the specificity of protein-protein interactions with different organisms, our method yields context-specific features that determine protein-protein interactions. The analysis is specifically applied to the bacterial two-component system that includes histidine kinase and transcriptional response regulators, as well as to the barnase-barstar complex, demonstrating the method's versatility across different biological systems. Our approach can be applied to predict protein-protein interactions in any biological system, providing an important tool for investigating complex biological processes' mechanisms.

Influence of Temperatures on Physicochemical Properties and Structural Features of Tamarind Seed Polysaccharide.

Due to the high content of impurities such as proteins in tamarind seed polysaccharide (TSP), they must be separated and purified before it can be used. TSP can disperse in cold water, but a solution can only be obtained by heating the mixture. Therefore, it is important to understand the dispersion and dissolution process of TSP at different temperatures to expand the application of TSP. In this study, pasting behavior and rheological properties as a function of temperature were characterized in comparison with potato starch (PS), and their relationship with TSP molecular features and microstructure was revealed. Pasting behavior showed that TSP had higher peak viscosity and stronger thermal stability than PS. Rheological properties exhibited that G' and G'' of TSP gradually increased with the increase in temperature, without exhibiting typical starch gelatinization behavior. The crystalline or amorphous structure of TSP and starch was disrupted under different temperature treatment conditions. The SEM results show that TSP particles directly transformed into fragments with the temperature increase, while PS granules first expanded and then broken down into fragments. Therefore, TSP and PS underwent different dispersion mechanisms during the dissolution process: As the temperature gradually increased, TSP possibly underwent a straightforward dispersion and was then dissolved in aqueous solution, while PS granules initially expanded, followed by disintegration and dispersion.

Recent Progress in Hair Science and Trichology.

Hair is important to our appearance as well as to protect our heads. Human hair mainly consists of proteins (80-85%), melanin pigments (0-5%), water (10-13%), and lipids (1-6%). The physicochemical properties of hair have been studied for over 100 years. However, they are not yet thoroughly understood. In this review, recent progress and the latest findings are summarized from the following three perspectives: structural characteristics, delivery and distribution of active ingredients, and hair as a template. The structural characteristics of hair have been mainly investigated by microscopic and/or spectroscopic techniques such as atomic force microscopy integrated with infrared spectroscopy (AFM-IR) and rheological measurements. The distribution of active ingredients has been generally evaluated through techniques such as nanoscale secondary ion mass spectrometry (NanoSIMS). And finally, attempts to explore the potential of hair to be used as a substrate for flexible device fabrication will be introduced.

Effects of different polysaccharide colloids on the structure and physicochemical properties of peanut protein and wheat gluten composite system under extrusion.

The structure and physicochemical properties of the complex system of peanut protein and gluten with different concentrations (0 %, 0.5 %, 1 %, and 2 %) of carboxymethyl cellulose (CMC) or sodium alginate (SA) under high-moisture extrusion were studied. The water absorption index and low-field nuclear magnetic resonance showed that adding 0.5 % SA could significantly improve the water uniformity of peanut protein extrudates, while the increase in water absorption was not significant. The texture properties showed that adding CMC or SA increased the hardness, vertical shearing force, and parallel shearing force of the system. Furthermore, adding 0.5 % SA increased approximately 33 % and 75.2 % of the tensile distance and strength of the system, respectively. The secondary structure showed that CMC or SA decreased the proportion of α-helix, ß-turn, and random coil, while increased ß-sheet proportion. The results of hydrophobicity, unextractable protein, and endogenous fluorescence revealed that CMC and SA reduced the surface hydrophobicity of the system and caused fluorescence quenching in the system. Additionally, it was found that CMC generally increased the free sulfhydryl group content, while SA exhibited the opposite effect.

Micro-encapsulation of garlic oil using esterified-wheat porous starch and whey protein isolate: Physicochemical properties, release behavior during in vitro digestion.

The study aimed to inhibit the stimulating impact of garlic oil (GO) on the stomach and attain high release in the intestine during digestion. So, wheat porous starch (WPS) was modified with octenyl succinic acid (OSA) and malic acid (MA) to obtain esterified WPS, OWPS and MWPS, respectively. The differences in physicochemical, encapsulation, and digestive properties of two GO microcapsules, WPI/OWPS/GO and WPI/MWPS/GO microcapsules produced by using OWPS and MWPS as variant carrier materials and whey protein isolate (WPI) as the same coating agent, were compared. The results found that OWPS had greater amphiphilicity, while MWPS had better hydrophobicity and anti-digestive ability than WPS. Encapsulation efficiency of WPI/OWPS/GO (94.67 %) was significantly greater than WPI/MWPS/GO (91.44 %). The digestion inhibition and low GO release (approximately 23 %) of WPI/OWPS/GO and WPI/MWPS/GO microcapsules in the gastric phase resulted from the protective effect of WPI combined with the good adsorption and lipophilicity of OWPS and MWPS. Especially, WPI/OWPS/GO microcapsule was relatively stable in the gastric phase and had sufficient GO release (67.24 %) in the intestinal phase, which was significantly higher than WPI/MWPS/GO microcapsule (56.03 %), benefiting from the adsorption and digestive properties of OWPS, and resulting in a total cumulative GO release rate of 90.86 %.

Effects of steaming on physicochemical and emulsification properties of gum arabic.

Gum arabic finds extensive application and typically undergoes sterilization prior to utilization in the food industry. This study explored the impact of steam sterilization temperature and duration on the physicochemical and emulsification characteristics of gum arabic, accompanied by proposed mechanisms elucidating observed effects. The results showed that when gum arabic was treated with high temperature sterilization (110 °C âˆ¼ 140 °C), the emulsion prepared turned unstable. The interfacial tension decreased from 8.26 mN/m to 6.77 mN/m after sterilization, while the elastic modulus decreased from 23.65 mN/m to 16.16 mN/m. Moreover, the circular dichroic chromatographic results indicated that the arabinogalactan protein (AGP) structure of gum arabic was more relaxed after high temperature treatment with ß-sheets content decreased from 36.2 % to 29.8 % and random coil content increased from 41.3 % to 51.8 %. Quartz crystal microbalance with dissipation (QCM-D) results demonstrated that emulsion surface film thickness and toughness decreased after sterilization treatment of gum arabic. The study indicates that high temperature sterilization may change protein structure in gum arabic and reduce the stability of prepared emulsions.

Effects of adding proteins from different sources during heat-moisture treatment on corn starch structure, physicochemical and in vitro digestibility.

Proteins impact starch digestion, but the specific mechanism under heat-moisture treatment remains unclear. This study examined how proteins from various sources-white kidney bean, soybean, casein, whey-altered corn starch's structure, physicochemical properties, and digestibility during heat-moisture treatment (HMT). HMT and protein addition could significantly reduce starch's digestibility. The kidney bean protein-starch complex under HMT had the highest resistant starch at 19.74 %. Most proteins effectively inhibit α-amylase, with kidney bean being the most significantly (IC50 = 1.712 ± 0.085 mg/mL). HMT makes starch obtain a more rigid structure, limits its swelling ability, and reduces paste viscosity and amylose leaching. At the same time, proteins also improve starch's short-range order, acting as a physical barrier to digestion. Rheological and low-field NMR analyses revealed that protein enhanced the complexes' shear stability and water-binding capacity. These findings enrich the understanding of how proteins from different sources affect starch digestion under HMT, aiding the creation of nutritious, hypoglycemic foods.

Multi-layered structure and physicochemical properties of reconstituted meat-based products from minced fish by physical extrusion: Impact of extrusion strength.

Multi-layered structure of reconstituted meat-based products from minced fish was formed by physical extrusion, followed by an investigation into the impact of extrusion strength on structural and physicochemical properties before and after frying. Under an appropriate pressure (3-9 kPa), the air within minced fish underwent enrichment and rearrangement to form a stratified phase, promoting the formation of multi-layered structure during frying. Conversely, the lower pressure (≤1.5 kPa) was insufficient for phase separation and directional rearrangement, while the higher pressure (≥15 kPa) would cause the stratified phase to flow out of food system. Moreover, by directly increasing water mobility and meat compactness, physical extrusion indirectly caused more water loss and stronger ionic bonds during frying, which was positively correlated with multi-layered structure. However, an excessive pressure caused an increase in random coil and hydrophobic interactions during frying, which was negatively correlated with multi-layered structure. In conclusion, appropriate physical extrusion strength promoted the formation of multi-layered structure.

Comparative Study of Camellia oleifera Seed Oil on Chemical Constituents, Antioxidant Activities and Physicochemical Characteristics from Southern China.

Eleven kinds of Camellia oleifera seed oils (CSOs) were evaluated in terms of chemical constituents, antioxidant activities, acid value (AV) as well as peroxide value (POV). These CSOs contained abundant ß-sitosterol, squalene, α-tocopherol and phenolics, in which the squalene was the distinct constituent with the content between 45.8±0.8 and 184.1±5.5 mg/kg. The ß-sitosterol ranging from 143.7±4.8 to 1704.6±72.0 mg/kg contributed a considerable content to total accompaniments. Palmitic acid, stearic acid, oleic acid, linoleic acid and linolenic acid were present in these CSOs, in which the dominant fatty acid was oleic acid with the content between 59.66±0.72 and 82.89±2.16 g/100 g. The AV ranged from 0.1±0.0 to 1.3±0.0 mg KOH/g, and the POV was between 0.1±0.0 and 1.0±0.0 g/100 g. These CSOs showed antioxidant activity based on DPPH and ABTS radical scavenging assay. Both α-tocopherol and ß-sitosterol contents showed a positive correlation with DPPH and ABTS values, respectively, while the α-tocopherol content showed a negative correlation with AV. These results suggested that CSO can be categorized into high oleic acid vegetable oil with abundant active constituents, of which the quality presented variation among different origins. These accompaniments may contribute to the delay of its quality deterioration.

Review on Cutting Fluids: Formulation, Chemistry and Deformulation.

This comprehensive review offers a chemical analysis of cutting fluids, delving into both their formulation and deformulation processes. The study covers a wide spectrum of cutting fluid formulations, ranging from simple compositions predominantly comprising oils, whether mineral or vegetable, to emulsions. The latter involves the integration of surfactants, encompassing both nonionic and anionic types, along with a diverse array of additives. Concerning oils, the current trend leans towards the use of vegetable oils instead of mineral oils for environmental reasons. As vegetable oils are more prone to oxidation, chemical alterations, the addition of antioxidant may be necessary. The chemical aspects of the different compounds are scrutinized, in order to understand the role of each component and its impact on the fluid's lubricating, cooling, anti-wear, and anti-corrosion properties. Furthermore, the review explores the deformulation methodologies employed to dissect cutting fluids. This process involves a two-step approach: separating the aqueous and organic phases of the emulsions by physical or chemical treatments, and subsequently conducting a detailed analysis of each to identify the compounds. Several analytical techniques, including spectrometric or chromatographic, can be employed simultaneously to reveal the chemical structures of samples. This review aims to contribute to the improvement of waste treatment stemming from cutting fluids. By gathering extensive information about the formulation, deformulation, and chemistry of the ingredients, there is a potential to enhance the waste management and disposal effectively.

Changes in physicochemical, structural and functional properties, and lysinoalanine formation during the unfolding and refolding of pH-shifted black soldier fly larvae albumin.

The changes of physicochemical, structural and functional properties and the lysinoalanine (LAL) formation during the unfolding and refolding of black soldier fly larvae albumin (BSFLA) induced by acid/alkaline pH shift were explored. The results showed that acid/alkaline conditions induced unfolding of BSFLA structure, but also accompanied by the formation of some large aggregates due to the hydrophobic interactions, hydrogen bonds, and disulfide bonds. Compared with control or pH1.5 shift, pH12 shift treatment significantly increased the electrostatic repulsion, surface hydrophobicity, free sulfhydryl group, and deamidation reactions, but reduced the fluorescence intensity of BSFLA, and these change in protein conformation contributed to increase in solubility, emulsion activity, and emulsion stability. But the content of LAL in BSFLA was increased by 93.39 % by pH 12 shift treatment. In addition, pH1.5 shift modified BSFLA tended to form ß-sheet structure through unfolding and refolding, resulting in the formation of aggregates with larger particle sizes, and reducing the solubility and the LAL content by 7.93 % and 65.53 %, respectively. SDS-PAGE profile showed that pH12/1.5 shifting did not cause irreversible denaturation of protein molecules. Therefore, pH12-shift is good way to improve the functional properties of BSFLA, but the content of LAL should be reduced to make it better used in food.