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.     

Assessment of Chemical Composition and Anti-Penicillium Activity of Vapours of Essential Oils from Abies Alba and Two Melaleuca Species in Food Model Systems

The possibilities of the practical utilization of essential oils (EOs) from various plant species in the food industry have attracted the attention of the scientific community. Following our previous studies, the antifungal activities of three further commercial EOs, Melaleuca armillaris subsp. armillaris (rosalina; REO), Melaleuca quinquenervia (niaouli; NEO), and Abies alba (fir; FEO), were evaluated in the present research in respect to their chemical profiles, over four different concentrations, 62.5 μL/L, 125 μL/L, 250 μL/L, and 500 μL/L. The findings revealed that the major compounds of REO, NEO, and FEO were linalool (47.5%), 1,8-cineole (40.8%), and α-pinene (25.2%), respectively. In vitro antifungal determinations showed that the inhibition zones of a Penicillium spp. mycelial growth ranged from no inhibitory effectiveness (00.00 ± 00.00 mm) to 16.00 ± 1.00 mm, indicating a very strong antifungal activity which was detected against P. citrinum after the highest REO concentration exposure. Furthermore, the in situ antifungal efficacy of all EOs investigated was shown to be dose-dependent. In this sense, we have found that the highest concentration (500 µL/L) of REO, NEO, and FEO significantly reduced (p < 0.05) the growth of all Penicillium strains inoculated on the bread, carrot, and potato models. These results indicate that the investigated EOs may be promising innovative agents in order to extend the shelf life of different types of food products, such as bread, carrot and potato.     

Feasibility of Defatted Juice from Sea-Buckthorn Berries (Hippophae rhamnoides L.) as a Wheat Beer Enhancer

Juice made from sea-buckthorn berries (Hippophae rhamnoides L.) is a valuable source of bioactive compounds, vitamins, as well as micro- and macronutrients. By applying defatted sea-buckthorn juice, it is possible to enhance wheat beer and change its sensory properties and the contents of bioactive compounds in the finished product. A sensory assessment showed that wheat beers with a 5% v/v addition of sea-buckthorn juice were characterised by a balanced taste and aroma (overall impression). Physicochemical analyses showed that, compared to the control samples, wheat beers enhanced with defatted sea-buckthorn juice at a rate of 5% v/v or 10% v/v had high total acidity with respective mean values of 5.30 and 6.88 (0.1 M NaOH/100 mL), energy values lower on average by 4.04% and 8.35%, respective polyphenol contents of 274.1 mg GAE/L and 249.7 mg GAE/L, as well as higher antioxidant activity (measured using DPPH, FRAP, and ABTS assays). The findings show that the samples of wheat beer enhanced with sea-buckthorn juice had average ascorbic acid contents of 2.5 and 4.5 mg/100 mL (in samples with 5% v/v and 10% v/v additions, respectively) and contained flavone glycosides, e.g., kaempferol-3-O-glucuronide-7-O-hexoside. Based on the current findings, it can be concluded that wheat beer enhanced with sea-buckthorn juice could emerge as a new trend in the brewing industry.     

Synthesis of Cobalt Bis(Dicarbollide)—Curcumin Conjugates for Potential Use in Boron Neutron Capture Therapy

A series of novel cobalt bis(dicarbollide)—curcumin conjugates were synthesized. Two conjugates were obtained through the nucleophilic ring-opening reaction of the 1,4-dioxane and tetrahydropyran derivatives of cobalt bis(dicarbollide) with the OH group of curcumin, and using two equiv. of the oxonium derivatives, two other conjugates containing two cobalt bis(dicarbollide) units per molecule were obtained. In contrast to curcumin, the conjugates obtained were found to be non-cytotoxic against both tumor and normal cell lines. The analysis of the intracellular accumulation of the conjugates by flow cytometry showed that all cobalt bis(dicarbollide)—curcumin conjugates entered HCT116 colorectal carcinoma cells in a time-dependent manner. New non-cytotoxic conjugates contain a large amount of boron atoms in the biomolecule and can potentially be used for further biological research into boron neutron capture therapy (BNCT).     

In Vitro and In Vivo Human Body Odor Analysis Method Using GO:PANI/ZNRs/ZIF−8 Adsorbent Followed by GC/MS

Among various volatile organic compounds (VOCs) emitted from human skin, trans-2-nonenal, benzothiazole, hexyl salicylate, α-hexyl cinnamaldehyde, and isopropyl palmitate are key indicators associated with the degrees of aging. In our study, extraction and determination methods of human body odor are newly developed using headspace-in needle microextraction (HS-INME). The adsorbent was synthesized with graphene oxide:polyaniline/zinc nanorods/zeolitic imidazolate framework-8 (GO:PANI/ZNRs/ZIF−8). Then, a wire coated with the adsorbent was placed into the adsorption kit to be directly exposed to human skin as in vivo sampling and inserted into the needle so that it was able to be desorbed at the GC injector. The adsorption kit was made in-house with a 3D printer. For the in vitro method, the wire coated with the adsorbent was inserted into the needle and exposed to the headspace of the vial. When a cotton T-shirt containing body odor was transferred to a vial, the headspace of the vial was saturated with body odor VOCs. After volatile organic compounds were adsorbed in the dynamic mode, the needle was transferred to the injector for analysis of the volatile organic compounds by gas chromatography/mass spectrometry (GC/MS). The conditions of adsorbent fabrication and extraction for body odor compounds were optimized by response surface methodology (RSM). In conclusion, it was able to synthesize GO:PANI/ZNRs/ZIF−8 at the optimal condition and applicable to both in vivo and in vitro methods for body odor VOCs analysis.     

Исследование механизма свободнорадикальных реакций в растворе с помощью дейтерия

Die Diffusionsmethode eignet sich sehr gut zur Herstellung von radioaktiven Kryptonaten. In dieser arbeit ist die Versuchseinrichtung der Diffuysionskryptonierung für das Temperaturgebiert 20…300°C und bis zu einem Druck von etwa 8 ata beschrieben. Abschlieβend sind einige Beispiele für die Krysptonierung anorganischer Verbindungen angegeben einschlieβlich der Kryptonierungs-bedingungen und der erreichten Werte der relativen spezifischen Aktivitäten.     

Crystal structure,dielectric and piezoelectric properties of Ta/W codoped Bi3TiNbO9 Aurivillius phase ceramics

Aurivillius phase Bi₃Ti_1−xTa_xNb_1−xW_xO₁₂ high temperature piezoceramics were prepared by a conventional solid state reaction method. The crystal structure, dielectric, electrical conduction and piezoelectric properties were systematically studied. Pure or modified Bi₃TiNbO₉ ceramics revealed the presence of only two-layered Aurivillius phase, indicating that Ta/W doping entered into the B-site of pseudo-perovskite structure and formed solid solutions. The Curie temperature had a strong reliance on the structural distortion. Furthermore, Ta/W dopants act as a donor doping, decrease the number of oxygen vacancies and facilitate the domain wall motion. As a result, Ta/W modifications significantly increase the DC resistivity and piezoelectric properties. Bi₃Ti_0.98Ta_0.02Nb_0.98W_0.02O₁₂ ceramics possess the optimum d₃₃ value (∼12.5 pC/N) together with a high T_C point (∼893 °C). Moreover, the resonance–antiresonance spectra demonstrate that the Ta/W-BTN ceramics are indeed piezoelectric in nature at 600 °C. The d₃₃ value of BTTNW-2 ceramic remains ∼12.2 pC/N after annealing at 700 °C. These factors suggest that the BTTNW-based ceramic is a promising candidate for ultra-high temperature sensor applications.     

The synthesis and photolysis mechanisms of 8‐nitroquinoline‐based photolabile caging groups for carboxylic acid

Photolabile protecting groups have been extensively studied and applied for protection of small biological molecules, which make it convenient to detect the biological processes of the caged compounds. In this study, a series of 8‐nitroquinoline‐based photolabile caging groups for carboxylic acid were synthesized with improved photolysis efficiency. Among them, 6‐bromo‐8‐nitro‐1, 2‐dihydroquinolinyl chromophore was proven the best derivative on account of its longest absorption wavelength (345 nm), highest caging ability, and quantum yield (Φ = 0.003). Moreover, density functional theory calculations were performed in order to study the photolysis mechanisms. Theoretical calculations revealed that the reaction was kinetically inert under general mild condition with the high barrier height of 34.3 kcal/mol at carbonyl migration step, while under the photolysis condition, because of the large energy gap (64.5 kcal/mol) between S₀ and S₁ states, the reaction should be accessible in the triplet ground state (T₁) through successive excitation of S₀ → S₁ states, subsequent intersystem crossing of S₁ → T₁ states, and finally returned to the stable S₀ state for product via potential energy surface crossing between T₁ and S₀ states. Copyright © 2014 John Wiley & Sons, Ltd.     

Facile in situ hydrothermal synthesis of BiVO4/MWCNT nanocomposites as high performance visible-light driven photocatalysts

Visible-light responsive monoclinic BiVO₄/MWCNT nanocomposites were facilely prepared via an in situ hydrothermal method by using sodium dodecyl sulfonate (SDS) as a guiding surfactant. The as-prepared BiVO₄/MWCNT nanocomposites were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), Raman spectroscopy, field emission scanning electron microscopy (FE-SEM), the Fourier transform infrared spectroscopy (FTIR) and UV–vis diffuse reflectance spectroscopy. The results showed that the hydrothermal temperature and adding SDS had significant influence on the morphology and size of BiVO₄. The photocatalytic activities of BiVO₄/MWCNT nanocomposites were investigated by degrading methylene blue (MB) under visible-light irradiation. Remarkable enhancement in photodecomposition of MB was observed with BiVO₄/MWCNT composite compared with bare BiVO₄ particles. This improvement of photocatalytic was attributed to the effective charge transfer from BiVO₄ nanocrystals to MWCNT, which promoted the migration efficiency of photogenerated electron–hole. Furthermore, a possible mechanism for the photocatalytic oxidative degradation was also discussed.