Effect Of Hydration Research Articles

In-Silico study of Destabilizing Alzheimer’s Aβ42 Protofibrils with Curcumin.

Aggregation of amyloid beta (Aβ) peptides leads to formation of fibrilar, soluble oligomers, and their deposition is a key event in progression of Alzheimer’s disease (AD). Recent experimental studies of (Curcumin) showed\ significant Aβ aggregation inhibition, but its molecular mechanism is not yet clear. Hence, the present study aims at exploring the underlying mechanism of destabilization and inhibition of aggregation of the Aβ protofibril by Curcumin at the molecular level. Molecular docking analysis shows that Curcumin binds to chain E of the Aβ protofibril through hydrogen bonding interactions. Comparative molecular dynamics simulations depict the binding of Curcumin at the edge of chain E, and its partially inserted conformation at the hydrophobic core destabilizes the Aβ protofibril. Its binding causes loss of hydrophobic contacts, leading to a partial opening of tightly packed β-sheet protofibrils. The hydration effect of salt bridge between the amino group of Lys28 and the oxygen atom of Curcumin contributes in destabilization of Aβ protofibrils. Binding free energy calculations of Curcumin and the Aβ protofibril showed that van der Waals interactions are dominant over the others. Thus, our results revealed that Curcumin interacts mainly with the hydrophobic core along with positively charged residues of the Aβ protofibril for effective destabilization. Thus, this structural information could be useful to design new inhibitors to control the aggregation of Aβ protofibrils in AD patients.

Molecular dynamics study on roles of surface mixed hydrate in the CH4/CO2 replacement mechanisms

The CH4/CO2 replacement method is a promising approach for the exploitation of natural gas hydrates, offering dual benefits of extracting CH4 and sequestering CO2. This technique not only facilitates the extraction process but also mitigates the greenhouse effect and maintains geological stability, thereby contributing to sustainable energy utilization and environmental preservation. Currently, there are multiple viewpoints about the replacement mechanism. Furthermore, mixed hydrates can form on the surface during the replacement process. The unclear mechanism of CH4/CO2 replacement and the obstruction of mass transfer caused by the mixed hydrate impede its practical applicability. Clarifying the effects of surface mixed hydrate in replacement mechanisms can offer valuable insights for identifying optimal operating conditions in practical exploitation applications. Therefore, the present study aims to reveal the significant roles of surface mixed hydrates in the replacement mechanism by employing the molecular dynamics simulation methodology. The results showed that under the mechanism of cage complete rupture, the surface mixed hydrate decomposes rapidly to form a thickening water zone. Additionally, each layer of the hydrate cage structure undergoes a process from deformation or partial rupture to sudden complete disintegration, which is concomitant with an abrupt change of potential energy. Under the mechanism of cage incomplete rupture, the surface mixed hydrates hinder mass transfer and decelerate the reaction rate. A similar situation arises when the number of the surface mixed hydrate layers is increased. Therefore, the key to distinguishing the replacement mechanism lies in whether the environmental conditions are sufficient to break the potential energy barrier of the surface mixed hydrate and disrupt its cage structure.

Polyherbal Soap - Unveiling Formulation Techniques and Quality Assessment Methods

Polyherbal soaps, a fusion of diverse botanicals, epitomize natural skincare. This article delves into their creation and meticulous quality assessments, spotlighting their relevance in modern skincare. The formulation process unveils a symphony of botanical contributions, like neem, turmeric, and aloe vera, enriching these soaps. Crafting these soaps involves artful techniques, from precision in the cold process to strategic additives amplifying their skin-nurturing effects. Evaluations ensure sensory allure and safety, employing chromatography to reveal skin-enhancing compounds and rigorous microbiological tests affirming efficacy against harmful agents. These soaps excel in acne care, hydration, and soothing effects. Challenges in consistency and compliance persist, yet the future promises ongoing innovation, bolstering their significance in skincare. This exploration invites all to discover polyherbal soaps, where nature meets scientific scrutiny for a holistic skincare journey.

Effects of Chloral Hydrate on the Morphogenetic Characteristics of the Neocortex and Functional Status in Elderly Male Rats

Effects of Chloral Hydrate on the Morphogenetic Characteristics of the Neocortex and Functional Status in Elderly Male Rats

372: Effects of hydration on consistency of bladder-filling protocol during pelvic radiation therapy

372: Effects of hydration on consistency of bladder-filling protocol during pelvic radiation therapy

Sodium dodecyl sulfate micelles: Accurate analysis of small-angle X-ray scattering data through form factor and atomistic molecular dynamics modelling

The structure of micelles of sodium dodecyl sulfate (SDS) is probed via analysis of small-angle x-ray scattering (SAXS) data with the aim to fit the data over an extended wavenumber q range. This provides detailed information on the micelle shape, which can be described as a polydisperse triaxial ellipsoidal core-shell structure according to model form factor fitting. This model was necessary to fit the data over a wide q range, which is not accurately represented by simpler models such as biaxial ellipsoidal core-shell structures. Data for SDS (at fixed concentration) in a NaCl concentration series revealed increasing structure factor effects with decreasing salt concentration. This reflects decreased charge screening on the headgroups. The structure factor could be modelled using a simple hard sphere structure factor. The analysis of form factor was complemented by atomistic molecular dynamics (MD) simulations, starting from an unbiased initial configuration of a defined number of molecules in a box. The MD configurations were used to calculate the form factor using the software CRYSOL (for small-angle scattering analysis of solution scattering, traditionally for proteins, here for micelles) and accounting for the boundary layer hydration effects. Good agreement with experimental data was found for systems with association numbers close to p = 60. This association number is consistent with that obtained from analysis of the form factor (in the case where structure factor effects could be neglected) and from model-free analysis of the forward scattering intensity. It is also in agreement with prior literature and our findings in regard to form factor parameters are also compared to previous reports.

Surface hydration of trimethylamine N–oxide/perovskites hybrid aerogel facilitates anti–fouling solar desalination and seawater electrocatalysis

Developing active and stable electrocatalysts for oxygen evolution reaction is of great significance to generate oxygen and hydrogen by seawater electrolysis, which however remains some issues that high energy consumption and chloride corrosion. Here we pioneered a polymer/inorganic hybrid engineering strategy for achieving excellent salt resistance solar evaporation and oxygen evolution performance (OER). The La0.9Sr0.1CoO3/nickel foam–cellulosic aerogel (LSC1/NF–CA) was synthesized by engineering Trimethylamine N–oxide (TMAO) polymer brush onto the surface of hybrid aerogels composed of La0.9Sr0.1CoO3/Ni foam (LSC1/NF) and cellulose/polyvinyl alcohol, which has good hydrophilic features, intrinsic solar capture capacity, and stable OER performance in seawater. Benefiting from the synergy of solar desalination with surface hydration effect of TMAO, the LSC1/NF–CA presents a superior catalytic activity, requiring a lower overpotential of 341 mV and a tafel slope of 58.2 mV dec−1 at 10 mA cm−2 under 6.0 sun illumination. Our results establish a new strategy that can guide the design of stable and efficient polymer/inorganic hybrid catalysts, which shows a promising prospect as alternatives to noble metal–based catalysts for seawater splitting.

Development and Efficacy Evaluation of Innovative Cosmetic Formulations with Caryocar brasiliense Fruit Pulp Oil Encapsulated in Freeze-Dried Liposomes.

Encapsulation and drying technologies allow the engineering of innovative raw materials from plant biodiversity, with potential applications in pharmaceutical and cosmetic fields. Lipid-based nanoencapsulation stands out for its efficiency, ease of production, and versatility in encapsulating substances, whether hydrophilic or lipophilic. This work aimed at encapsulating pequi oil in liposomes and freeze-dried liposomes to enhance its stability and functional benefits, such as skin hydration and anti-aging effects, for use in innovative cosmetic formulations. Pequi oil-extracted from the Caryocar brasiliense fruit pulp, a plant species from Brazilian plant biodiversity-is rich in secondary metabolites and fatty acids. Liposomes and dried liposomes offer controlled production processes and seamless integration into cosmetic formulations. The physicochemical analysis of the developed liposomes confirmed that the formulations are homogeneous and electrokinetically stable, as evidenced by consistent particle size distribution and zeta potential values, respectively. The gel-type formulations loaded with the dried liposomes exhibit enhanced skin hydration, improved barrier function, and refined microrelief, indicating improvements in skin conditions. These results highlight the potential of dried liposomes containing pequi oil for the development of innovative cosmeceutical products. This research contributes to the valorization of Brazilian biodiversity by presenting an innovative approach to leveraging the dermatological benefits of pequi oil in cosmetic applications.

Nueroprotection by Anesthetics in Brain Injury Models

The aim of the study was to compare the effect of sevoflurane and chloral hydrate on the neurological status and volume of brain damage after trauma and ischemia in experimental models of traumatic brain injury (TBI) and focal ischemic stroke (IS) induced by photothrombosis (PT).Materials and methods. The experiments were performed on mongrel Wistar rats weighing 250–300 g (N=43). There were 4 groups: the Ischemia + Sevoflurane group (ISSEV) (N=10), the Ischemia + Chloral hydrate group (ISCH) (N=10), TBI + Sevoflurane group (TBISEV) (N=13), and TBI+Chloral hydrate group (TBICH) (N=10). Ischemic brain damage was modelled using Rose Bengal (RB) dye-induced PT, and TBI was modelled using mechanical force-induced concussion.Results. MRI findings indicate lower volumes of brain damage (mm³) in rats from TBISEV group compared with the TBICH group (19±5 vs. 60±5, P<0.0001), and in the ISSEV group compared with the ISCH group (9.8±1.5 vs. 21.5±2, P=0.0016). Moreover, there was a significant difference between ISSEV and ISCH groups based on the protocol assessment of neurological status on day 14 with higher scores in ISSEV (11.4±1.8 vs. 4.9±2.6, P<0.0001).Conclusion. Taking into account the data obtained, we recommend a careful choice of anesthesia when modeling ischemic stroke and traumatic brain injury in animals. In particular, the neuroprotective effect of sevoflurane should be taken into account in the PT and TBI models.

Impact of aluminate cements on the durability and mechanical performance of strain-hardening cementitious composites

Strain-hardening cementitious composites (SHCCs) are durable, ductile, fiber-reinforced cement-based materials. While fly ash (FA) is often used to partially replace Portland cement in SHCCs to enhance material performance, it can lead to long setting times and slow strength development. To address these limitations, this study investigates the use of aluminate cement as partial replacements for Portland cement in FA-based SHCCs. Furthermore, the study aims to fill a significant knowledge gap by thoroughly examining the influence of aluminate cement on the workability, durability, and strain-hardening behavior of SHCCs. Aluminate cements encompass both calcium sulfoaluminate (CSA) cement and calcium aluminate cement (CAC), distinguished by their composition rich in calcium aluminate phases. This study investigated the use of CSA and CAC cements as partial replacements for Portland cement in SHCCs. Both fresh and hardened properties of the CSA- and CAC-SHCCs were examined, while their microstructures and chemical phases were investigated using SEM and XRD analyses. Results showed that CSA and CAC cements reduced fluidity, setting time, and drying shrinkage but increased porosity and early strength development for SHCCs. CSA-SHCCs showed enhanced impermeability due to the refinement of interior pore space through the hydration products. While all modified SHCCs retained tensile strain hardening behavior, the tensile performance degraded due to the hydration effects of ye'elimite and calcium aluminates. The reduced tensile strain capacity was elucidated using the theory of steady-state crack opening.

Effect of hydration on the H-bond dynamics of adsorbed water in cellulose/polyethyleneimine nano-sponges probed by 2D-COS and PCMW2D two-dimensional FTIR correlation spectroscopy

Effect of hydration on the H-bond dynamics of adsorbed water in cellulose/polyethyleneimine nano-sponges probed by 2D-COS and PCMW2D two-dimensional FTIR correlation spectroscopy

Cadmium pollution exacerbated by drought: Insights from the nanoscale interaction at the clay mineral surface

Drought is a global environmental problem, while the effect of drought-induced unsaturation on the fate of heavy metal ions is still poorly understood, particularly the lack of mechanistic information at the molecular level. This study used molecular dynamics simulations to investigate nanoscale interactions at the montmorillonite surface under different moisture conditions. Compared to the saturated condition, drought increased the amounts and strength of Cd2+ ions adsorbed on the montmorillonite (MMT) surface while decreased the diffusivity, which was especially obvious in extreme drought conditions (θv=21%−7%). This is closely related to the compressed electric double layer, overcompensation of surface charge, and increased ion pair interactions, resulting from the confinement of water films under drought stress. Further analysis showed that the decrease of hydration effect was responsible for the exacerbated cadmium pollution. Therefore, this study may break the stereotypes about the interactions between heavy metal ions and soil minerals. The results suggest that water management (e.g., irrigation) may be prioritized before beginning heavy metal remediation.

Effect of nano SiO2 on rheology, nucleation seeding, hydration mechanism, mechanical properties and microstructure amelioration of ultra-high-performance concrete

The use of Nano SiO2 products will likely change cement, concrete construction sector. Their stability, low toxicity, and ability to functionalise with chemicals and polymers have drawn interest. When mixed with hybrid nanomaterials, nanostructured silica with unique geometric properties can improve biomaterial conjugates. Few scientists have studied the effects of Nano SiO2 on cement-based composites microstructural characterisation and mechanical behaviour. In this study four combinations were made by adding 0%, 1%, 2%, and 3% Nano SiO2 by cement weight. The tested Ultra-High-Performance Concrete (UHPC) mixes with various mechanical and microstructural characterisation techniques utilised. The finding suggests that the UHPC mixture with 2% Nano SiO2 has better mechanical and microstructural capabilities than the others. The study found that UHPC samples with more Nano SiO2 had higher mechanical strength than the reference sample. The study found that adding UHPC 2% Nano SiO2 to the mix increased compressive, split tensile, and flexural strength by 56%, 37%, and 28%, respectively. In UPV testing, this UHPC NS-2% mix had the greatest average velocity 4883 m/s and 4951 m/s for 28 and 90 days, suggesting a stronger concrete matrix. In optimum UHPC mix due to nucleation effect of Nano SiO2 and hydration of cement generates to more Calcium Silicate hydrate gel formation and less ca/si ratio is 0.54. It will lead to produce the dense UHPC with lowest porosity. The environmental and economic benefits of UHPC with Nano SiO2 make it a suitable building material for various civil engineering applications.

Pore-scale study of the dynamic evolution of multi-phase seepage parameters during hydrate dissociation in clayey silt hydrate-bearing sediments

Unlike conventional oil and gas sources, natural gas hydrate (NGH) is stored in solid form within the pores of loose submarine sediments. Production by any method poses a complex problem involving phase transition and multi-phase flow of gas and water. The evolution of hydrate dissociation from the solid phase to gas and liquid phases in a hydrate reservoir is a dynamic process incorporating pore structure and multi-phase seepage. The solid–gas-liquid phase dissociation of NGH affects reservoir seepage properties by altering the micropore structure of the hydrate-bearing sediments. This study, based on the lattice Boltzmann method of modeling fluids flow, clearly demonstrates the micropore-scale changes in pressure and heat transfer that take place during hydrate dissociation. Pore-scale heterogeneity is found to influence the complex development of hydrates in a porous clayey silt medium during dissociation. The effect of hydrate, gas and water saturation on the evolution of relative permeability is identified, and the relationship between relative permeability and hydrate saturation during hydrate dissociation is quantified. These findings provide theoretical support for the implementation of marine natural gas hydrate production testing and future commercial production in China.

Polydopamine: A novel high-efficiency accelerator for Portland cement

This study develops a novel accelerator with dopamine for rapid setting of shotcrete. Based on the oxidative self-polymerization, the dopamine reacts with O2 to produce polydopamine (PDA) in the agitation process of cement paste. The as-prepared PDA facilitates the generation of ettringite. Additionally, it controls ettringite to nucleate and grow on the surfaces of various clinkers, which decreases the negative effect of surface-bound hydrate on the dissolution of C3A. As a result, with 0.10% dosage of dopamine, the initial setting time of cement paste is shortened from 118 min 45 s to 3 min 38 s, and the final setting time is shortened from 212 min 45 s to 11 min 8 s. This dosage is much lower than those achieved by any hitherto-reported materials. Besides, the compressive strength of cement mortar reaches 33.6 Mpa in 28 days, which can meet the requirements of building engineering.

Optimized reinforcement of granite residual soil using a cement and alkaline solution: A coupling effect

Granite residual soil (GRS) is a type of weathering soil that can decompose upon contact with water, potentially causing geological hazards. In this study, cement, an alkaline solution, and glass fiber were used to reinforce GRS. The effects of cement content and SiO2/Na2O ratio of the alkaline solution on the static and dynamic strengths of GRS were discussed. Microscopically, the reinforcement mechanism and coupling effect were examined using X-ray diffraction (XRD), micro-computed tomography (micro-CT), and scanning electron microscopy (SEM). The results indicated that the addition of 2% cement and an alkaline solution with an SiO2/Na2O ratio of 0.5 led to the densest matrix, lowest porosity, and highest static compressive strength, which was 4994 kPa with a dynamic impact resistance of 75.4 kN after adding glass fiber. The compressive strength and dynamic impact resistance were a result of the coupling effect of cement hydration, a pozzolanic reaction of clay minerals in the GRS, and the alkali activation of clay minerals. Excessive cement addition or an excessively high SiO2/Na2O ratio in the alkaline solution can have negative effects, such as the destruction of C-(A)-S-H gels by the alkaline solution and hindering the production of N-A-S-H gels. This can result in damage to the matrix of reinforced GRS, leading to a decrease in both static and dynamic strengths. This study suggests that further research is required to gain a more precise understanding of the effects of this mixture in terms of reducing our carbon footprint and optimizing its properties. The findings indicate that cement and alkaline solution are appropriate for GRS and that the reinforced GRS can be used for high-strength foundation and embankment construction. The study provides an analysis of strategies for mitigating and managing GRS slope failures, as well as enhancing roadbed performance.

A comparative investigation of hydration reaction of Portland cement with the use of alkanolamine as a chemical admixture or grinding agent under laboratory condition

Although alkanolamine (AA) have been utilized in cement production for ages, its chemical impact on cement hydration has not been well understood. To elucidate the underlying mechanism, a comparative study was conducted using AA, including ethanol diisopropanolamine and diethanol isopropanolamine, either as a grinding agent (GA) or as a chemical admixture (CA). When AA was added as a CA, delayed tricalcium silicate (C3S) reaction was observed. Meanwhile, added AA during grinding enhanced C3S reaction both in the early and later stages. In both stages, the hydration of tetracalcium aluminoferrite was also enhanced, leading to the decomposition of the AFt phase into hemicarboaluminate and monosulfoaluminate phases. However, these effects were less activated in CA samples, resulting in lower production of C–S–H and AFm phases as well as reduced strength. It is suggested that the favorable hydration effect of GA can be significantly underestimated when it is tested as a form of CA.

Synergetic Effects of Aloe Vera Extract with Trimethylglycine for Targeted Aquaporin 3 Regulation and Long-Term Skin Hydration.

Aquaporin 3 (AQP3) channels are tetrameric membrane-bound channels that facilitate the transport of water and other small solutes across cell membranes in the skin. Decreased AQP3 expression is associated with skin dryness, skin aging, psoriasis, and delayed wound healing. Thus, our study focused on a novel combination based on Aloe barbadensis leaf extract and trimethylglycine for targeted AQP3 regulation in skin keratinocytes and deep skin moisturization. Firstly, a dose-finding cytotoxicity assay of the selected substances was performed with a 2,5-diphenyl-2H-tetrazolium bromide (MTT) indicator on HaCaT cells. The substances' ability to increase the amount of AQP3 in keratinocytes was evaluated in a keratinocyte cell culture by means of ELISA. Additionally, the deep skin hydration effect was confirmed in clinical research with healthy volunteers. According to the results, the maximum tolerated doses providing viability at 70% (MTDs) values for Aloe barbadensis leaf extract and trimethylglycine were 24.50% and 39.00%, respectively. Following the research and development, a complex based on Aloe barbadensis leaf extract and trimethylglycine in a 1:1 mass ratio exhibited a good cytotoxicity profile, with an MTDs value of 37.90%. Furthermore, it was shown that the combination had a clear synergetic effect and significantly increased AQP3 by up to 380% compared to the negative control and glyceryl glucoside (p < 0.001). It was clinically confirmed that the developed shower gel containing Aloe barbadensis leaf extract and trimethylglycine safely improved skin hydration after one use and over 28 days. Thus, this novel plant-based combination has promising potential for AQP3 regulation in the skin epidermis and a role in the development of dermatological drugs for the treatment of skin xerosis and atopic-related conditions.

Orientation of graphene nanosheets in suspension under an electric field: theoretical model and molecular dynamic simulations

Orientation regulation of nanoparticles in a suspension by an electric field is a powerful tool to tune its mechanical, thermal, optical, electrical properties etc. However, how molecular modification can affect the orientation of two-dimensional nanoparticles is still unclear. In this paper, the influence of molecular modification on the orientation of graphene nanosheets (GNS) in water was investigated through theoretical analyses and molecular dynamics (MD) simulations. Firstly, a new orientation angle model was proposed, which considers hydration effects, dipole moments and resistance torque. Then, MD simulations were conducted to investigate the effects of position, direction, type, and number of functional groups on the orientation of GNS. The trend observed in MD simulations is consistent with the proposed theoretical model. The results reveal that, under the combined influence of the dipole moment and hydration effects, the modification with hydrophilic functional groups can reduce the orientation angle from 21.31° to 8.34°, while the modification with hydrophobic functional groups increases it to 26.43°. Among the hydrophilic functional groups, orientation of hydroxylated GNS is the best. With an increase in the number of hydroxyl groups, orientation angle is decreased from 12.61° to 8.34°. This work can provide valuable guidance for the design of high-performance suspensions and composites, such as thermal smart materials with adjustable thermal conductivity and intelligent devices with tailored capabilities.

Affinity gel synthesis from the p-aminobenzoic acid derivative 4-amino-2-methylbenzoic acid and purification of polyphenol oxidase from various plant sources

The polyphenol oxidase (PPO) enzyme, which causes enzymatic browning, has been repeatedly purified from fruit and vegetables by affinity chromatography. In the present research, Sepharose 4B-l-tyrosine-4-amino-2-methylbenzoic acid, a novel affinity gel for the purification of the PPO enzyme with high efficiency, was synthesized. Additionally, Sepharose 4B-l-tyrosine-p-aminobenzoic acid affinity gel, known in the literature, was also synthesized, and 9.02, 16.57, and 28.13 purification folds were obtained for the PPO enzymes of potato, mushroom, and eggplant by the reference gel. The PPO enzymes of potato, mushroom, and eggplant were purified 41.17, 64.47, and 56.78-fold from the new 4-amino-2-methylbenzoic acid gel. Following their isolation from the new affinity column, the assessment of PPO enzyme purity involved the utilization of SDS-PAGE. According to the results from SDS-PAGE and native PAGE, the molecular weight of each enzyme was 50 kDa. Then, the inhibition effects of naringin, morin hydrate, esculin hydrate, homovanillic acid, vanillic acid, phloridzin dihydrate, and p-coumaric acid phenolic compounds on purified potato, mushroom, and eggplant PPO enzyme were investigated. Among the tested phenolic compounds, morin hydrate was determined to be the most potent inhibitor on the potato (Ki: 0.07 ± 0.03 μM), mushroom (Ki: 0.7 ± 0.3 μM), and eggplant (Ki: 4.8 ± 1.2 μM) PPO enzymes. The studies found that the weakest inhibitor was homovanillic acid for the potato (Ki: 1112 ± 324 μM), mushroom (Ki: 567 ± 81 μM), and eggplant (Ki: 2016.7 ± 805.6 μM) PPO enzymes. Kinetic assays indicated that morin hydrate was a remarkable inhibitor on PPO.