End-Point Affinity Estimation of Galectin Ligands by Classical and Semiempirical Quantum Mechanical Potentials.

The use of quantum mechanical potentials in protein-ligand affinity prediction is becoming increasingly feasible with growing computational power. To move forward, validation of such potentials on real-world challenges is necessary. To this end, we have collated an extensive set of over a thousand galectin inhibitors with known affinities and docked them into galectin-3.

Spectral Emissivity and Thermal Conductivity Properties of Black Aluminum Films.

Black aluminum is a material characterized by high surface porosity due to columnar growth and exhibits unique optical properties that make it attractive for applications such as light trapping, infrared detection, and passive thermal radiation cooling. In this study, we correlate the structural and optical properties of black aluminum by comparing it with conventional reflective aluminum layers. These layers of varying thicknesses were deposited on fused silica substrates, and their optical properties were analyzed.

Outstanding enrichment of ladderane lipids in anammox bacteria: Overlooked effect of pH.

Ladderane lipids synthesised by anammox bacteria hold significant potential for applications in jet fuel, drug delivery, and optoelectronics. Despite the widespread use of anammox bacteria in nitrogen removal from wastewater, the optimal conditions for maximising ladderane production remain unclear, limiting their broader application. To address this, we operated a fed-batch bioreactor with anammox bacteria, gradually adjusting the pH from 6.

Mycotoxins in brewing and malting: is every sample contaminated with mycotoxins?

Mycotoxins are secondary metabolites of fungi and represent a serious problem for human health. Due to growing interest, various aspects have been widely studied by scientific groups. One of these aspects relates to the food industry and associated beer production.

Raman scattering of water in vicinity of polar complexes: Computational insight into baseline subtraction.

Water is a greatly convenient solvent in Raman spectroscopy. However, non-additive effects sometimes make its signal difficult to subtract. To understand these effects, spectra for clusters of model ions, including transition metal complexes and water molecules, were simulated and analyzed.

Safety assessment on CBD-rich hemp extract in sub-chronic cross-sex study with rats.

Cannabidiol (CBD) is a phytocannabinoid from Cannabis sativa L., in which there is currently growing interest for medicinal use. Here, we focused on the safety and pharmacokinetics of a CBD-rich (77 %, w/w) full-spectrum hemp extract in male and female rats.

Application of Pulsed Electric Field During Malting: Impact on Species Growth and Mycotoxin Production.

The increasing contamination of cereals by micromycetes and mycotoxins during malting still poses an unresolved food safety problem. This study characterises the potential of the novel, rapidly developing food production technology of Pulsed Electric Field (PEF) to reduce the viability of fungi and the production of mycotoxins during malting. Barley, artificially inoculated with four species, was treated by PEF with two different intensities and then malted using a standard Pilsner-type technology.

Synthesis of galactooligosaccharides with four β-galactosidases: Structural comparison of the products by HPLC, ESI-MS and NMR.

Galactooligosaccharides (GOS) are lactose-derived functional ingredients applied in food products and have great potential in health protection. The conversion of lactose to GOS commonly occurs using β-galactosidases of mould, yeast and bacterial origin. The yield and structure of the resulting GOS depend on the enzyme used and the reaction conditions.

Giant anisotropic piezoresponse of layered ZrSe.

We investigated the effect of uniaxial strain on the electrical properties of few-layer ZrSe devices under compressive and tensile strains applied up to ±0.62% along different crystal directions. We observed that the piezoresponse, the change in resistance upon application of strain, of ZrSe strongly depends on both the direction in which electrical transport occurs and the direction in which uniaxial strain is applied.

Molecular dynamics of evaporative cooling of water clusters.

The cooling of water clusters through evaporation into a vacuum is studied using classical molecular dynamics with the SPC water model, and the results are compared with macroscopic theory. A simple model based on the Hertz-Knudsen equation significantly underestimates cooling rates. A modified approach that accounts for the Kelvin equation provides better results.

Molecular insights into kinetic stabilization of amorphous solid dispersion of pharmaceuticals.

Poor aqueous solubility of crystalline active pharmaceutical ingredients (APIs) restricts their bioavailability. Amorphous solid dispersions with biocompatible polymer excipients offer a solution to overcome this problem, potentially enabling a broader use of many drug candidate molecules. This work addresses various aspects of the design of a suitable combination of an API and a polymer to form such a binary solid dispersion.

Efficient Degradation of Recalcitrant Pharmaceuticals in Greywater Using Treatment of MBR and Immobilized TiO Porous Layers.

Traditional wastewater treatment often fails to remove pharmaceuticals, necessitating advanced solutions, such as TiO photocatalysis, for post-treatment. However, conventionally applied powder TiO can be cumbersome to separate from treated water. To solve this issue, this study immobilized three TiO photocatalysts (Anatase 16, Anatase 5, and P25) into porous layers and evaluated their efficacy for the degradation of three pharmaceuticals (naproxen, NPX; sulfamethoxazole, SMX; metformin, MTF) in standard solutions and greywater pretreated in a membrane bioreactor (MBR).

Using Electrical Impedance Spectroscopy to Separately Quantify the Effect of Strain on Nanosheet and Junction Resistance in Printed Nanosheet Networks.

Many printed electronic applications require strain-independent electrical properties to ensure deformation-independent performance. Thus, developing printed, flexible devices using 2D and other nanomaterials will require an understanding of the effect of strain on the electrical properties of nano-networks. Here, novel AC electrical techniques are introduced to fully characterize the effect of strain on the resistance of high-mobility printed networks, fabricated from of electrochemically exfoliated MoS nanosheets.

Assessing PFAS in drinking water: Insights from the Czech Republic's risk-based monitoring approach.

This study investigates the presence of perfluoroalkyl substances (PFAS) in the drinking water supplies in the Czech Republic using a risk-based monitoring approach. Tap water samples (n = 27) from sources close to areas potentially contaminated with PFAS were analysed. A total of 28 PFAS were measured using ultra-performance liquid chromatography with tandem mass spectrometry after solid phase extraction.

The Evaluation of Glyceryl C3-Azolyl-Thiogalactosides as Galectin-1 and Galectin-3 Ligands.

Galectins are a family of galactoside-binding proteins involved in various pathophysiological processes, which makes them attractive targets for drug discovery. The derivatization of d-galactose at C3 and C1 positions has been shown to increase the affinity of synthetic galectin antagonists. In this study, two small libraries of d-galactose derivatives have been designed and synthesized.

Sensitivity Analysis in Photodynamics: How Does the Electronic Structure Control -Stilbene Photodynamics?

The techniques of computational photodynamics are increasingly employed to unravel reaction mechanisms and interpret experiments. However, misinterpretations in nonadiabatic dynamics caused by inaccurate underlying potentials are often difficult to foresee. This work focuses on revealing the systematic errors in the nonadiabatic simulations due to the underlying potentials and suggests a thrifty approach to evaluate the sensitivity of the simulations to the potential.

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration.

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015.

Occurrence of mycotoxins in milk thistle: to be included in legislation or not?

The silymarin complex extracted from milk thistle provides significant health benefits, particularly due to its antioxidant and hepatoprotective properties. However, plant substances can be contaminated by a number of fungi types and their secondary metabolites-mycotoxins. This work deals with the determination of aflatoxins and zearalenone and its metabolites in 39 different samples grown in 2020 and 2021.

Using plasma-activated water for decontamination of Salmonella spp. on common building surfaces in poultry houses.

Plasma-activated water (PAW) has been shown to have antimicrobial properties, making it a promising tool for surface decontamination. This study evaluated the ability of PAW generated from high voltage atmospheric cold plasma to remove Salmonella from common surfaces (stainless steel (SS), polyvinyl chloride (PVC), concrete, and wood) found in poultry houses. PAW was generated by exposing distilled water to atmospheric cold plasma in 80% humid air at 90 kV and 60 Hz for 30 min.

Topical siRNA therapy of diabetic-like wound healing.

Non-healing wounds are a serious complication in diabetic patients. One of the detrimental factors contributing to limited wound healing is the accumulation of metalloproteinase-9 (MMP-9) in the wound. Selective inhibition of MMP-9 is one of the established therapeutic targets for diabetic wound healing.

Hepatocyte targeting the asialoglycoprotein receptor.

This review highlights the potential of asialoglycoprotein receptor (ASGPR)-mediated targeting in advancing liver-specific treatments and underscores the ongoing progress in the field. First, we provide a comprehensive examination of the nature of ASGPR ligands, both natural and synthetic. Next, we explore various drug delivery strategies leveraging ASGPR, with a particular emphasis on the delivery of therapeutic nucleic acids such as small interfering RNAs (siRNAs) and antisense oligonucleotides (ASOs).

Formulation of minitablets with personalised dissolution profile by fluid-bed granulation ofdrug nanosuspensions.

Transforming poorly soluble active pharmaceutical ingredients (APIs) into a nanoparticulate form is a proven way of improving their dissolution characteristics. The preparation of API nanosuspensions is commonly achieved by wet-stirred media milling. The challenge lies in converting the nanosuspension into a solid dosage form without compromising its re-dispersibility.

From boom to bloom: synthesis of diazidodifluoromethane, its stability and applicability in the 'click' reaction.

Diazidodifluoromethane was prepared from dibromodifluoromethane, sodium azide and an alkanethiolate initiator. It represents the first example of a diazidomethane that is stable enough to be used in synthesis. The stability of (poly)azidomethanes was explored with calculations.

Heat Capacities of α-, β-, and γ- Polymorphs of Glycine.

As a part of our effort to establish reliable thermodynamic data for amino acids, the heat capacity and phase behavior are reported for two stable polymorphs (α and γ) of glycine (aminoacetic acid, CAS RN: 56-40-6). Prior to heat capacity measurement, thermogravimetric analysis and X-ray powder diffraction were performed to determine decomposition temperatures and initial crystal structures, respectively. The literature heat capacities obtained by adiabatic calorimetry are available in the temperature interval (7-304).