For practical applications of solid/solution adsorption processes, the kinetics these processes is at least as much essential their features equilibrium. Meanwhile, general understanding this and its corresponding theoretical description are far behind level interpretation equilibria in systems. The Lagergren empirical equation proposed end 19th century to describe solute sorption interfaces has been most widely used kinetic until now. This also called pseudo-first order because it was...

The applicability of the pseudo-second order equation (PSOE) has been explained on ground model assuming that overall sorption rate is limited by sorbate diffusion in pores sorbent (intraparticle model). Mathematical expressions have proposed to describe dependence constant such parameters as initial concentration, progress process and solid/solution ratio. Further, it shown equilibrium capacities estimated using PSOE may be much lower than actual ones: depends mainly how system close...

It is shown that the popular pseudo-first-order Lagergren equation can be applied to correlate kinetic adsorption data only in systems are not far from equilibrium. Also, it then limiting form of equations developed by assuming both diffusional and surface reaction models. However, theoretical interpretation coefficients different for two The comparison theoretically predicted values these with their experimentally determined creates a chance conclude whether or model should assumed...

Abstract The egg‐box model is the commonly accepted description of calcium alginate/guluronate structure. It assumes that ions are bound in periodic chelation sites located between two polyuronate chains. This study was focused on elucidating nature interactions and polyuronates, responsible for Ca 2+ ‐induced association chains aqueous solutions. Both molecular dynamics semiempirical (ZINDO‐1/Monte Carlo) methods were used this purpose. Based obtained results, new structural models...

This article describes a revised version 56A6(CARBO_R) of the GROMOS 56A6(CARBO) force field for hexopyranose-based carbohydrates. The simulated properties unfunctionalized hexopyranoses are unaltered with respect to 56A6CARBO . In context both O1 -alkylated and oligosaccharides, revision stabilizes regular (4) C1 chair α-anomers, opposite effect β-anomers. As result, spurious ring inversions observed in α(1→4)-linked chains when using original alleviated. is now most stable conformation all...

Carbohydrates play an essential role in a large number of chemical and biochemical processes. High structural diversity conformational heterogeneity make it problematic to link their measurable properties molecular features. Molecular dynamics simulations carried out at the level classical force fields are routinely applied study complex processes occurring carbohydrate-containing systems, while usefulness such relies on accuracy underlying theoretical model. In this article, we present...

This study aimed at obtaining hesperidin (Hed) and hesperetin (Het) systems with HP-β-CD by means of the solvent evaporation method. The produced were identified using infrared spectroscopy (FT-IR), X-ray powder diffraction (XRPD), differential scanning calorimetry (DSC). Moreover, in silico docking molecular dynamics studies performed to assess most preferable site interactions between tested compounds HP-β-CD. changes physicochemical properties (solubility, dissolution rate, permeability)...

The utility of Weber−Morris and Lagergren linear representations for describing the kinetics sorption at solid/solution interfaces controlled by intraparticle diffusion is discussed. effects different sorbent particle sizes nonlinear adsorption isotherm equations (including nonlinearity caused surface energetic heterogeneity) changing sorbate concentration in bulk phase have been taken into account. conclusion can be drawn that both plots seem to general inherent model used most systems....

It is shown that the kinetics of dyes sorption from aqueous solutions by solids can be considered as a two-step process. The first initial governed rate surface reaction. When adsorbed amount reaches about 80% equilibrium coverage, it switches to another intraparticle diffusion. Equations we developed recently are used calculate whole composite kinetic isotherm, and simple numerical procedure proposed use these equations in quantitative analysis experimental data. This illustrated isotherms...

In this paper, we present the results of molecular dynamics simulations aimed at critical comparison classical, biomolecular force fields (FFs) in context their capabilities to describe structural and thermodynamic features carbohydrate–protein interactions. We have considered three main families FFs (CHARMM, GROMOS, GLYCAM/AMBER) by applying them investigate seven different complexes. The indicate that although qualitative pattern several descriptors (intermolecular hydrogen bonding, ligand...

Background: Naringenin (NAR) is a flavonoid with excellent antioxidant and neuroprotective potential that limited by its low solubility. Thus, solid dispersions β-cyclodextrin (β-CD), hydroxypropyl-β-cyclodextrin (HP-β-CD), hydroxypropylmethylcellulose (HPMC), microenvironmental pH modifiers were prepared. Methods: The systems formation analysis was performed X-Ray Powder Diffraction (XRPD) Fourier-transform infrared spectroscopy (FT-IR). Water solubility dissolution rates studied of 1.2...

The aim of the study was to present fingerprint different Lepidium peruvianum tuber extracts showing glucosinolates-containing substances possibly playing an important role in preventinting dementia and other memory disorders. Different phenotypes (Brassicaceae) tubers were analysed for their glucosinolate profile using a liquid chromatograph coupled with mass spectrometer (HPLC-ESI-QTOF-MS/MS platform). Qualitative analysis 50% ethanolic confirmed presence ten compounds: aliphatic, indolyl,...

In recent years, there has been a growing interest in plant pigments as readily available nutraceuticals. Photosynthetic pigments, specifically chlorophylls and carotenoids, renowned for their non-toxic antioxidant properties, are increasingly finding applications beyond health-promoting attributes. Consequently, is an ongoing need cost-effective methods of isolation. This study employs co-precipitation method to synthesize magnetic iron oxide nanoparticles. Scanning electron microscopy...

This work presents a rational synthesis of 14 innovative methyl salicylate based thiazole (MSBT) derivatives, designed as protein tyrosine phosphatase 1B (PTP1B) inhibitors with potent anticancer activity. Enzyme inhibition studies were performed for all compounds. In addition, molecular docking simulations and assessment antiproliferative activity the most active lot. For studies, cell lines breast cancer (T47D) non-small-cell lung carcinoma (A549), well healthy control human skin...

Hyaluronan, also known as hyaluronic acid, is a large glycosaminoglycan composed of repeating disaccharide units. It plays crucial role in providing structural support, hydration, and facilitating cellular processes connective tissue, skin, the extracellular matrix biological systems. We present coarse-grained (CG) model acid (HA) its constituent residues, N-acetyl-d-glucosamine (GlcNAc) glucuronic (GlcA), designed to be compatible with Martini 3 force field. The was validated against...

The features of the initial adsorption kinetics monitored at short times are investigated. It is shown that concave character square-root dependence on time may be due to a combined effect rate surface reaction and transport from bulk surface. That causes appearance certain subsurface region close surface, where concentration sorbate different in phase. For purpose illustration, parts kinetic isotherms analyzed for RY/F-400 system already studied our previous paper.

Synthesis and investigation of anti-Toxoplasma gondii activity novel thiazoles containing benzo [b]thiophene moiety are presented. Among the derivatives, compound 3k with adamantyl group shows exceptionally high potency against Me49 strain IC50 (8.74 μM) value which is significantly lower than trimethoprim (IC50 39.23 μM). In addition, compounds 3a, 3b showed significant RH 51.88–83.49 The results cytotoxicity evaluation that Toxoplasma growth was inhibited at non-cytotoxic concentrations...

The article describes a GROMOS force field parameter set for molecular dynamics simulations of furanose carbohydrates. proposed united-atom is designed and validated with respect to the conformational properties mono-, di-, oligo-, polymers in aqueous solvent. accounts possibility arbitrary glycosidic linkage connectivity between units, O-alkylation, as well different anomery. compatibility already existing, pyranose-dedicated 56A6CARBO/CARBO_R allows one use presently extension studying...

Zeolites are materials with known sorption properties. The is thought to progress mainly by ion exchange Na+, K+, Mg2+, Ca2+ or H+ from the zeolite sites. aim of study was compare properties natural and synthetic zeolites on example removal selected metals aqueous acidic solutions. Uptake experiments for ions chromium, manganese, selenium, nickel, cobalt, iron were performed using batch kinetic column methods. individual metal in mg per 1g sorbent determined each sorbent. relative affinity...