Adsorption of ionic surfactants at an expanding air-water interface

A quantitative model for the kinetics of adsorption of ionic surfactants to an expanding liquid surface is presented for surfactant concentrations below and above the critical micelle concentration (cmc). For surfactant concentrations below the cmc, the electrostatic double layer is accounted for explicitly in the adsorption isotherm. An overflowing cylinder (OFC) was used to create nonequilibrium liquid surfaces under steady-state conditions. Experimental measurements of the surface excess for solutions of cationic surfactants CH3(CH2)n-1N+(CH3)3 Br- (CnTAB, n = 12, 14, 16) and the anionic fluorocarbon surfactant sodium bis(1H,1H-nonafluoropentyl)-2-sulfosuccinate (di-CF4) in the OFC are in excellent agreement with the theoretical predictions for diffusion-controlled adsorption for all concentrations studied below the cmc. For surfactant concentrations above cmc, the diffusion ofmicelles and monomers are handled separately under the assumption of fast micellar breakdown. This simplified model gives excellent agreement for the system C14TAB + 0.1 M NaBr above the cmc. Agreement between theory and experiment for C16TAB + 0.1 M NaBr is less good. A plausible explanation for the discrepancy is that micellar breakdown is no longer fast on the time scale of the OFC (ca. 0.1 s).     

In Vitro Antineoplastic and Antiviral Activity and In Vivo Toxicity of Geum urbanum L. Extracts

This study evaluated the in vitro antineoplastic and antiviral potential and in vivo toxicity of twelve extracts with different polarity obtained from the herbaceous perennial plant Geum urbanum L. (Rosaceae). In vitro cytotoxicity was determined by ISO 10993-5/2009 on bladder cancer, (T-24 and BC-3C), liver carcinoma (HEP-G2) and normal embryonic kidney (HEK-293) cell lines. The antineoplastic activity was elucidated through assays of cell clonogenicity, apoptosis induction, nuclear factor kappa B p65 (NFκB p65) activation and total glutathione levels. Neutral red uptake study was applied for antiviral activity. The most promising G. urbanum extract was analyzed by UHPLC–HRMS. The acute in vivo toxicity analysis was carried out following OEDC 423. The ethyl acetate extract of aerial parts (EtOAc-AP) exhibited the strongest antineoplastic activity on bladder cancer cell lines (IC₅₀ = 21.33–25.28 µg/mL) by inducing apoptosis and inhibiting NFκB p65 and cell clonogenicity. EtOAc and n-butanol extracts showed moderate antiviral activity against human adenovirus type 5 and human simplex virus type I. Seventy four secondary metabolites (gallic and ellagic acid derivatives, phenolic acids, flavonoids, etc.) were identified in EtOAc-AP by UHPLC–HRMS. This extract induced no signs of acute toxicity in liver and kidney specimens of H-albino mice in doses up to 210 mg/kg. In conclusion, our study contributes substantially to the detailed pharmacological characterization of G. urbanum, thus helping the development of health-promoting phytopreparations.     

Virtual Screening and Hit Selection of Natural Compounds as Acetylcholinesterase Inhibitors

Acetylcholinesterase (AChE) is one of the classical targets in the treatment of Alzheimer’s disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases choline levels, improving the cognitive function. The achieved success of plant-based natural drugs acting as AChE inhibitors, such as galantamine (GAL) from Galanthus genus and huperzine A from Huperzia serrate (approved drug in China), in the treatment of AD, and the fact that natural compounds (NCs) are considered as safer and less toxic compared to synthetic drugs, led us to screen the available NCs (almost 150,000) in the ZINC12 database for AChE inhibitory activity. The compounds were screened virtually by molecular docking, filtered for suitable ADME properties, and 32 ligands from 23 structural groups were selected. The stability of the complexes was estimated via 1 μs molecular dynamics simulation. Ten compounds formed stable complexes with the enzyme and had a vendor and a reasonable price per mg. They were tested for AChE inhibitory and antioxidant activity. Five compounds showed weak AChE inhibition and three of them exhibited high antioxidant activity.     

Which Extraction Solvents and Methods Are More Effective in Terms of Chemical Composition and Biological Activity of Alcea fasciculiflora from Turkey?

The bioactive content, antioxidant properties, and enzyme inhibition properties of extracts of Alcea fasciculiflora from Turkey prepared with different solvents (water, methanol, ethyl acetate) and extraction methods (maceration, soxhlet, homogenizer assisted extraction, and ultrasound assisted extraction) were examined in this study. UHPLC-HRMS analysis detected or annotated a total of 50 compounds in A. fasciculiflora extracts, including 18 hydroxybenzoic and hydroxycinnamic acids, 7 Hexaric acids, 7 Coumarins, 15 Flavonoids, and 3 hydroxycinnamic acid amides. The extracts had phenolic and flavonoid levels ranging from 14.25 to 24.87 mg GAE/g and 1.68 to 25.26 mg RE/g, respectively, in the analysis. Both DPPH and ABTS tests revealed radical scavenging capabilities (between 2.63 and 35.33 mg TE/g and between 13.46 and 76.27 mg TE/g, respectively). The extracts had reducing properties (CUPRAC: 40.38–78 TE/g and FRAP: 17.51–42.58 TE/g). The extracts showed metal chelating activity (18.28–46.71 mg EDTAE/g) as well as total antioxidant capacity (phosphomolybdenum test) (0.90–2.12 mmol TE/g). DPPH, ABTS, FRAP, and metal chelating tests indicated the water extracts to be the best antioxidants, while the ethyl acetate extracts had the highest overall antioxidant capacity regardless of the extraction technique. Furthermore, anti-acetylcholinesterase activity was identified in all extracts (0.17–2.80 mg GALAE/g). The water extracts and the ultrasound-assisted ethyl acetate extract were inert against butyrylcholinesterase, but the other extracts showed anti-butyrylcholinesterase activity (1.17–5.80 mg GALAE/g). Tyrosine inhibitory action was identified in all extracts (1.79–58.93 mg KAE/g), with the most effective methanolic extracts. Only the ethyl acetate and methanolic extracts produced by maceration and homogenizer aided extraction showed glucosidase inhibition (0.11–1.11 mmol ACAE/g). These findings showed the overall bioactivity of the different extracts of A. fasciculiflora and provided an overview of the combination of solvent type and extraction method that could yield bioactive profile and pharmacological properties of interest and hence, could be a useful reference for future studies on this species.     

Non-isothermal kinetics of degradation of ultra-high molecular mass polyethene composite materials

In the present work, the Coats-Redfern method was used to determine the kinetic parameters and the possible reaction mechanism of the thermal degradation of ultra-high molecular mass polyethene and its composites with fiber monocrystals in static air at three different heating rates − 6, 10 and 16 K min⁻¹. The analysis of the results obtained showed that the thermal degradation process of pure ultra-high molecular mass polyethene corresponded to a diffusion controlled reaction (three-dimentional diffusion, mechanism D₃), while its composites with fiber monocrystals degraded by two concurrent mechanisms (diffusion one D₃ and A₁,F₁ mechanism). The fiber monocrystals used increased the thermal stability of the composite materials obtained. The values of the activation energy, frequency factor, the changes of entropy, enthalpy and Gibbs energy for the active complex of the composites were calculated.     

Geometrically designed,variable knot regression splines

A new method of Geometrically Designed least squares (LS) splines with variable knots, named GeDS, is proposed. It is based on the property that the spline regression function, viewed as a parametric curve, has a control polygon and, due to the shape preserving and convex hull properties, it closely follows the shape of this control polygon. The latter has vertices whose x-coordinates are certain knot averages and whose y-coordinates are the regression coefficients. Thus, manipulation of the position of the control polygon may be interpreted as estimation of the spline curve knots and coefficients. These geometric ideas are implemented in the two stages of the GeDS estimation method. In stage A, a linear LS spline fit to the data is constructed, and viewed as the initial position of the control polygon of a higher order (\(n>2\)) smooth spline curve. In stage B, the optimal set of knots of this higher order spline curve is found, so that its control polygon is as close to the initial polygon of stage A as possible and finally, the LS estimates of the regression coefficients of this curve are found. The GeDS method produces simultaneously linear, quadratic, cubic (and possibly higher order) spline fits with one and the same number of B-spline coefficients. Numerical examples are provided and further supplemental materials are available online.     

Elegaphenone and 7-epi-clusianone, the major cytotoxic constituents of Hypericum elegans

Two cytotoxic constituents, namely elegaphenone and 7-epi-clusianone, were isolated from the aerial parts of Hypericum elegans Stepan ex Willd. Elegaphenone was identified as (E)-(2-(3,7-dimethylocta-2,6-dienyloxy)-4,6-dihydroxyphenyl)(phenyl)methanone by means of spectral evidence. Both compounds showed prominent cytotoxicity on HD-MY-Z, K-562 and KE-37 tumour cell lines. The IC(50) values for elegaphenone were 15.9 (HD-MY-Z), 13.9 (K-562) and 16.9 (KE-37) μmol while those of 7-epi-clusianone were 9.8 (HD-MY-Z), 11.8 (K-562) and 13.6 (KE-37) μmol. The established oligonucleosomal deoxyribonucleic acid (DNA) fragmentation of genomic DNA following short-term (6?h) or long-term (24?h) exposure to the tested compounds clearly indicates that the induction of apoptotic cell death is an important component for their cytotoxic mode of action.     

Stability of draining plane-parallel films containing surfactants

The stability of partially mobile draining thin liquid films with respect to axisymmetric fluctuations was studied. The material properties of the interfaces (Gibbs elasticity, surface and bulk diffusions) were taken into account. When studying the long wave stability of films, the coupling between the drainage and perturbation flows was considered and the lubrication approximation was applied. Two types of wave modes were examined: radially-bounded and unbounded waves. The difference between the thickness of loss of stability, h(st), the transitional thickness, h(tr), at which the critical wave causing rupture becomes unstable, and the critical thickness, h(cr), when the film ruptures, is demonstrated. Both the linear and the non-linear theories give h(st) > h(tr) > h(cr). The numerical results show that the interfacial mobility does not significantly influence the thickness of the draining film rupture. The interfacial tension and the disjoining pressure are the major factors controlling the critical thickness. The available experimental data for critical thicknesses of foam and emulsion films show excellent agreement with the theoretical predictions. The important role of the electromagnetic retardation term in the van der Waals interaction is demonstrated. Other published theories of the film stability are discussed.     

Optimal joint survival reinsurance: An efficient frontier approach

The problem of optimal excess of loss reinsurance with a limiting and a retention level is considered. It is demonstrated that this problem can be solved, combining specific risk and performance measures, under some relatively general assumptions for the risk model, under which the premium income is modelled by any non-negative, non-decreasing function, claim arrivals follow a Poisson process and claim amounts are modelled by any continuous joint distribution. As a performance measure, we define the expected profits at time x of the direct insurer and the reinsurer, given their joint survival up to x, and derive explicit expressions for their numerical evaluation. The probability of joint survival of the direct insurer and the reinsurer up to the finite time horizon x is employed as a risk measure. An efficient frontier type approach to setting the limiting and the retention levels, based on the probability of joint survival considered as a risk measure and on the expected profit given joint survival, considered as a performance measure is introduced. Several optimality problems are defined and their solutions are illustrated numerically on several examples of appropriate claim amount distributions, both for the case of dependent and independent claim severities.     

A Novel Galantamine-Curcumin Hybrid as a Potential Multi-Target Agent against Neurodegenerative Disorders

The acetylcholinesterase (AChE) inhibitors are the main drugs for symptomatic treatment of neurodegenerative disorders like Alzheimer’s disease. A recently designed, synthesized and tested hybrid compound between the AChE inhibitor galantamine (GAL) and the antioxidant polyphenol curcumin (CU) showed high AChE inhibition in vitro. Here, we describe tests for acute and short-term toxicity in mice as well as antioxidant tests on brain homogenates measured the levels of malondialdehide (MDA) and glutathione (GSH) and in vitro DPPH, ABTS, FRAP and LPO inhibition assays. Hematological and serum biochemical analyses were also performed. In the acute toxicity tests, the novel AChE inhibitor given orally in mice showed LD₅₀ of 49 mg/kg. The short-term administration of 2.5 and 5 mg/kg did not show toxicity. In the ex vivo tests, the GAL-CU hybrid performed better than GAL and CU themselves; in a dose of 5 mg/kg, it demonstrates 25% reduction in AChE activity, as well as a 28% and 73% increase in the levels of MDA and GSH, respectively. No significant changes in blood biochemical data were observed. The antioxidant activity of 4b measured ex vivo was proven in the in vitro tests. In the ABTS assay, 4b showed radical scavenging activity 10 times higher than the positive control butylhydroxy toluol (BHT). The GAL-CU hybrid is a novel non-toxic AChE inhibitor with high antioxidant activity which makes it a prospective multitarget drug candidate for treatment of neurodegenerative disorders.