bluuebunny/crossref_metadata_2025 huggingface dataset:
Lights and Shadows of Gold Introduction into Beta Zeolite
Authors: Walkowiak Adrian , Wolski Lukasz , Ziolek Maria
Published: December 2020

Four different methods for gold deposition on Beta zeolite, namely impregnation, ion-exchange, deposition-reduction, and grafting on (3-aminopropyl)trimethoxysilane functionalized support, were applied to investigate their influence on textural/structural changes in the zeolite support and its surface acidity. The as-prepared materials were fully characterized by XRD, N2 physisorption, ICP-OES, XPS, TEM, and pyridine adsorption. The obtained results indicated that bifunctional redox–acidic materials prepared within this work were characterized not only by different gold loading and gold particle size, but also different textural parameters and acidity. All these features were strongly affected by the procedure applied for gold deposition. The introduction of Au into Beta zeolite by ion exchange caused a significant decrease in the Si/Al ratio in the zeolite framework. The size of Au particles determined the textural parameters of the zeolite and the number of Lewis acid sites (LAS). The Brønsted acid sites (BAS) number was decreased if (3-aminopropyl)trimethoxysilane or NaBH4 were used in the procedure of gold deposition. The highest BAS/LAS ratio was achieved for the sample prepared by ion exchange in the ammonium form of Beta zeolite. The presented results permit making a proper choice of the gold modification procedure for the preparation of bifunctional (redox–acidic) materials, addressed to a desired application.
Polypeptide-Based Molecular Platform and Its Docetaxel/Sulfo-Cy5-Containing Conjugate for Targeted Delivery to Prostate Specific Membrane Antigen
Authors: Petrov Stanislav A. , Machulkin Aleksei E. , Uspenskaya Anastasia A. , Zyk Nikolay Y. , Nimenko Ekaterina A. , Garanina Anastasia S. , Petrov Rostislav A. , Polshakov Vladimir I. , Grishin Yuri K. , Roznyatovsky Vitaly A. , Zyk Nikolay V. , Majouga Alexander G. , Beloglazkina Elena K.
Published: December 2020

A strategy for stereoselective synthesis of molecular platform for targeted delivery of bimodal therapeutic or theranostic agents to the prostate-specific membrane antigen (PSMA) receptor was developed. The proposed platform contains a urea-based, PSMA-targeting Glu-Urea-Lys (EuK) fragment as a vector moiety and tripeptide linker with terminal amide and azide groups for subsequent addition of two different therapeutic and diagnostic agents. The optimal method for this molecular platform synthesis includes (a) solid-phase assembly of the polypeptide linker, (b) coupling of this linker with the vector fragment, (c) attachment of 3-aminopropylazide, and (d) amide and carboxylic groups deprotection. A bimodal theranostic conjugate of the proposed platform with a cytostatic drug (docetaxel) and a fluorescent label (Sulfo-Cy5) was synthesized to demonstrate its possible sequential conjugation with different functional molecules.
Evaluation of Anthocyanin Content, Antioxidant Potential and Antimicrobial Activity of Black, Purple and Blue Colored Wheat Flour and Wheat-Grass Juice against Common Human Pathogens
Authors: Sharma Natasha , Tiwari Vandita , Vats Shreya , Kumari Anita , Chunduri Venkatesh , Kaur Satveer , Kapoor Payal , Garg Monika
Published: December 2020

The present study aimed to analyze the antioxidant and antimicrobial activity of anthocyanins extracted from colored wheat flour and wheat-grass juice against human pathogens. The total anthocyanin content and antioxidant potential in colored wheat flour and wheat-grass juice extracts were significantly higher than white flour and wheat-grass juice extracts. Ultra-performance liquid chromatography showed the maximum number of anthocyanin peaks in black wheat, with delphinidin-3-o-galactoside chloride, delphinidin-3-o-glucoside chloride, and cyanindin-3-o-glucoside chloride as the major contributors. Among flour extracts, maximum zones of inhibition against Staphylococcus aureus (MTCC 1934), Pseudomonas aeruginosa (MTCC 1434), Escherichia coli, and Candida albicans (MTCC 227) were produced by black flour extract, having the highest anthocyanin content. It exhibited a minimum microbicidal concentration (MMC) of 200 mg/mL against E. coli and C. albicans; and 100 and 150 mg/mL against S. aureus and P. aeruginosa, respectively. Black and purple flour extracts exhibited a minimum inhibitory concentration (MIC) of 50 mg/mL against S. aureus and P. aeruginosa. White flour extracts did not show MMC against E. coli and C. albicans. Among wheat-grass juice extracts, black wheat-grass was most effective and showed an MIC of 100–150 mg/mL against all pathogens. It exhibited an MMC of 200 mg/mL against S. aureus and P. aeruginosa. Hence, anthocyanin-rich colored wheat could be of nutraceutical importance.
Metal Nanoparticles for Electrochemical Sensing: Progress and Challenges in the Clinical Transition of Point-of-Care Testing
Authors: Islam Tamanna , Hasan Md. Mahedi , Awal Abdul , Nurunnabi Md , Ahammad A. J. Saleh
Published: December 2020

With the rise in public health awareness, research on point-of-care testing (POCT) has significantly advanced. Electrochemical biosensors (ECBs) are one of the most promising candidates for the future of POCT due to their quick and accurate response, ease of operation, and cost effectiveness. This review focuses on the use of metal nanoparticles (MNPs) for fabricating ECBs that has a potential to be used for POCT. The field has expanded remarkably from its initial enzymatic and immunosensor-based setups. This review provides a concise categorization of the ECBs to allow for a better understanding of the development process. The influence of structural aspects of MNPs in biocompatibility and effective sensor design has been explored. The advances in MNP-based ECBs for the detection of some of the most prominent cancer biomarkers (carcinoembryonic antigen (CEA), cancer antigen 125 (CA125), Herceptin-2 (HER2), etc.) and small biomolecules (glucose, dopamine, hydrogen peroxide, etc.) have been discussed in detail. Additionally, the novel coronavirus (2019-nCoV) ECBs have been briefly discussed. Beyond that, the limitations and challenges that ECBs face in clinical applications are examined and possible pathways for overcoming these limitations are discussed.
Application of Covalent Organic Porous Polymers-Functionalized Basalt Fibers for in-Tube Solid-Phase Microextraction
Authors: Jiang Qiong , Xu Peng , Feng Juanjuan , Sun Min
Published: December 2020

To establish an online analytical method towards estrogenic pollutants, a covalent organic porous polymer (COP) was in-situ synthesized on the surface of basalt fibers (BFs) for in-tube solid-phase microextraction (IT-SPME). The extraction tube, obtained via placing the modified BFs into a polyetheretherketone tube, was combined with high-performance liquid chromatography (HPLC) to achieve online IT-SPME-HPLC analysis. The important parameters, including sampling volume, sampling rate, organic solvent content and desorption time, were carefully investigated. Under the optimized conditions, the online analytical method was established for five estrogenic targets, with low limits of detection (0.001–0.005 μg/L), high enrichment factors (1800–2493), wide linear ranges (0.003–20, 0.015–20 μg/L) and satisfactory repeatability. It was successfully applied to detect five estrogens in a wastewater sample and a water sample in a polycarbonate cup. The BFs functionalized with COPs displayed excellent extraction effect for estrogenic pollutants, furthermore it has great potential in sample preparation or other fields.
The Effect of Fermentation with Kefir Grains on the Physicochemical and Antioxidant Properties of Beverages from Blue Lupin (Lupinus angustifolius L.) Seeds
Authors: Łopusiewicz Łukasz , Drozłowska Emilia , Trocer Paulina , Kwiatkowski Paweł , Bartkowiak Artur , Gefrom Annett , Sienkiewicz Monika
Published: December 2020

Plant derived fermented beverages have recently gained consumers’ interest, particularly due to their intrinsic functional properties and presence of beneficial microorganisms. Three variants containing 5%, 10%, and 15% (w/w) of sweet blue lupin (Lupinus angustifolius L. cv. “Boregine”) seeds were inoculated with kefir grains and incubated at 25 °C for 24 h. After processing, beverages were stored in refrigerated conditions (6 °C) for 21 days. Changes in microbial population, pH, bioactive compounds (polyphenolics, flavonoids, ascorbic acid), reducing sugars, and free amino acids were estimated. Additionally, viscosity, firmness, color, and free radicals scavenging properties were determined. Results showed that lactic acid bacteria as well as yeast were capable of growing well in the lupin matrix without any supplementation. During the process of refrigeration, the viability of the microorganisms was over the recommended minimum level for kefir products. Hydrolysis of polysaccharides as well as increase of free amino acids was observed. As a result of fermentation, the beverages showed excellent DPPH, ABTS+·, ·OH, and O2− radicals scavenging activities with a potential when considering diseases associated with oxidative stress. This beverages could be used as a new, non-dairy vehicle for beneficial microflora consumption, especially by vegans and lactose-intolerant consumers.
Antibacterial Cotton Fabric Functionalized with Copper Oxide Nanoparticles
Authors: Román Luz E. , Gomez Enrique D. , Solís José L. , Gómez Mónica M.
Published: December 2020

Textiles functionalized with cupric oxide (CuO) nanoparticles have become a promising option to prevent the spread of diseases due to their antimicrobial properties, which strongly depend on the structure and morphology of the nanoparticles and the method used for the functionalization process. This article presents a review of work focused on textiles functionalized with CuO nanoparticles, which were classified into two groups, namely, in situ and ex situ. Moreover, the analyzed bacterial strains, the resistance of the antimicrobial properties of textiles to washing processes, and their cytotoxicity were identified. Finally, the possible antimicrobial mechanisms that could develop in Gram-positive and Gram-negative bacteria were described.
The Effect of Intramolecular Hydrogen Bond Type on the Gas-Phase Deprotonation of ortho-Substituted Benzenesulfonic Acids. A Density Functional Theory Study
Authors: Giricheva Nina I. , Ivanov Sergey N. , Ignatova Anastasiya V. , Fedorov Mikhail S. , Girichev Georgiy V.
Published: December 2020

Structural factors have been identified that determine the gas-phase acidity of ortho-substituted benzenesulfonic acid, 2-XC6H4–SO3H, (X = –SO3H, –COOH, –NO2, –SO2F, –C≡N, –NH2, –CH3, –OCH3, –N(CH3)2, –OH). The DFT/B3LYP/cc-pVTZ method was used to perform conformational analysis and study the structural features of the molecular and deprotonated forms of these compounds. It has been shown that many of the conformers may contain anintramolecular hydrogen bond (IHB) between the sulfonic group and the substituent, and the sulfonic group can be an IHB donor or an acceptor. The Gibbs energies of gas-phase deprotonation ΔrG0298 (kJ mol–1) were calculated for all compounds. It has been set that in ortho-substituted benzenesulfonic acids, the formation of various types of IHB is possible, having a significant effect on the ΔrG0298 values of gas-phase deprotonation. If the –SO3H group is the IHB donor, then an ion without an IHB is formed upon deprotonation, and the deprotonation energy increases. If this group is an IHB acceptor, then a significant decrease in ΔrG0298 of gas-phase deprotonation is observed due to an increase in IHB strength and the A− anion additional stabilization. A proton donor ability comparative characteristic of the –SO3H group in the studied ortho-substituted benzenesulfonic acids is given, and the ΔrG0298 energies are compared with the corresponding values of ortho-substituted benzoic acids.
Synthesis of Supported Heterogeneous Catalysts by Laser Ablation of Metallic Palladium in Supercritical Carbon Dioxide Medium
Authors: Parenago Oleg , Rybaltovsky Alexey , Epifanov Evgeniy , Shubnyi Andrey , Bragina Galina , Lazhko Alexey , Khmelenin Dmitry , Yusupov Vladimir , Minaev Nikita
Published: December 2020

To obtain a supported heterogeneous catalyst, laser ablation of metallic palladium in supercritical carbon dioxide was performed in the presence of a carrier, microparticles of γ-alumina. The influence of the ablation process conditions—including supercritical fluid density, ablation, mixing time of the mixture, and laser wavelength—on the completeness and efficiency of the deposition of palladium particles on the surface of the carrier was studied. The obtained composites were investigated by scanning and transmission electron microscopy using energy dispersive spectroscopy. We found that palladium particles were nanosized and had a narrow size distribution (2–8 nm). The synthesized composites revealed high activity as catalysts in the liquid-phase hydrogenation of diphenylacetylene.
Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small-Molecule Inhibitors
Authors: Jukič Marko , Janežič Dušanka , Bren Urban
Published: December 2020

SARS-CoV-2, or severe acute respiratory syndrome coronavirus 2, represents a new strain of Coronaviridae. In the closing 2019 to early 2020 months, the virus caused a global pandemic of COVID-19 disease. We performed a virtual screening study in order to identify potential inhibitors of the SARS-CoV-2 main viral protease (3CLpro or Mpro). For this purpose, we developed a novel approach using ensemble docking high-throughput virtual screening directly coupled with subsequent Linear Interaction Energy (LIE) calculations to maximize the conformational space sampling and to assess the binding affinity of identified inhibitors. A large database of small commercial compounds was prepared, and top-scoring hits were identified with two compounds singled out, namely 1-[(R)-2-(1,3-benzimidazol-2-yl)-1-pyrrolidinyl]-2-(4-methyl-1,4-diazepan-1-yl)-1-ethanone and [({(S)-1-[(1H-indol-2-yl)methyl]-3-pyrrolidinyl}methyl)amino](5-methyl-2H-pyrazol-3-yl)formaldehyde. Moreover, we obtained a favorable binding free energy of the identified compounds, and using contact analysis we confirmed their stable binding modes in the 3CLpro active site. These compounds will facilitate further 3CLpro inhibitor design.
Investigation of the Phytochemical Composition, Antioxidant Activity, and Methylglyoxal Trapping Effect of Galega officinalis L. Herb In Vitro
Authors: Bednarska Katarzyna , Kuś Piotr , Fecka Izabela
Published: December 2020

Galega officinalis L. has been known for centuries as an herbal medicine used to alleviate the symptoms of diabetes, but its comprehensive chemical composition and pharmacological activity are still insufficiently known. The current study involved the qualitative and quantitative phytochemical analysis and in vitro evaluation of the antioxidative and methylglyoxal (MGO) trapping properties of galega herb. Ultra high-performance liquid chromatography coupled with both the electrospray ionization mass spectrometer and diode-array detector (UHPLC-ESI-MS and UHPLC-DAD) were used to investigate the composition and evaluate the anti-MGO capability of extracts and their components. Hot water and aqueous methanol extracts, as well as individual compounds representing phytochemical groups, were also assessed for antioxidant activity using DPPH (2,2-diphenyl-1-(2,4,6-trinitrophenyl)hydrazyl) and ABTS (2,2′-azino-bis(3-ethylbenz-thiazoline-6-sulfonic acid) assays. Quercetin and metformin were used as a positive control. We confirmed the presence of tricyclic quinazoline alkaloids, guanidines, flavonoids, and hydroxycinnamic acids (HCAs) in galega extracts. The polyphenolic fraction was dominated by mono-, di-, and triglycosylated flavonols, as well as monocaffeoylhexaric acids. The in vitro tests indicated which G. officinalis components exhibit beneficial antioxidative and MGO trapping effects. For galega extracts, flavonols, and HCAs, a potent antiradical activity was observed. The ability to trap MGO was noted for guanidines and flavonoids, whereas HCA esters and quinazoline alkaloids were ineffective. The formation of mono-MGO adducts of galegine, hydroxygalegine, and rutin in the examined water infusion was observed.
Zinc Complexes with Nitrogen Donor Ligands as Anticancer Agents
Authors: Porchia Marina , Pellei Maura , Del Bello Fabio , Santini Carlo
Published: December 2020

The search for anticancer metal-based drugs alternative to platinum derivatives could not exclude zinc derivatives due to the importance of this metal for the correct functioning of the human body. Zinc, the second most abundant trace element in the human body, is one of the most important micro-elements essential for human physiology. Its ubiquity in thousands of proteins and enzymes is related to its chemical features, in particular its lack of redox activity and its ability to support different coordination geometries and to promote fast ligands exchange. Analogously to other trace elements, the impairment of its homeostasis can lead to various diseases and in some cases can be also related to cancer development. However, in addition to its physiological role, zinc can have beneficial therapeutic and preventive effects on infectious diseases and, compared to other metal-based drugs, Zn(II) complexes generally exert lower toxicity and offer few side effects. Zinc derivatives have been proposed as antitumor agents and, among the great number of zinc coordination complexes which have been described so far, this review focuses on the design, synthesis and biological studies of zinc complexes comprising N-donor ligands and that have been reported within the last five years.
Effect of Pistacia atlantica subsp. kurdica Gum in Experimental Periodontitis Induced in Wistar Rats by Utilization of Osteoclastogenic Bone Markers
Authors: Azeez Shokhan H. , Gaphor Shanaz M. , Sha Aram M. , Garib Balkees T.
Published: December 2020

The aim of this study was to assess the effect of local application of essential oil of Pistacia atlantica kurdica (EOK) gel in treatment of experimentally induced periodontitis in rats and its effect on osteoclastogenic bone markers. Twenty-four male Wistar rats of 250 to 350 g were used in this study and were allocated into four groups. Control negative (without induced periodontitis), control positive (induced experimental periodontitis left without treatment), treatment control (induced experimental periodontitis and treated with Chlorhexidine gel) and EOK treated group (induced experimental periodontitis treated with EOK gel). The animals were sacrificed after 30 days, and the mandibular central incisor and surrounding tissue were dissected from the mandible and further processed for preparing H&E slides. Inflammatory cells, osteoclast cells, and periodontal ligament (PDL) were examined and measured histologically. Finally, the mean concentrations of both markers, receptor activator of nuclear factor kappa-Β ligand (RANKL) and (Interleukin-1β) IL-1β, were analyzed by ELISA. A significant reduction of inflammatory reaction and osteoclast numbers with improvement of PDL and low mean concentrations of RANKL and IL-1β were seen in the EOK treated group in comparison to the control group and the chlorhexidine group as well. The extract showed a protective effect in the healing of periodontitis that had been induced in rats and decreased bone resorption by down regulation of serum RANKL and IL-1β markers.
Anti-Inflammatory Effect of Homo- and Heterodimers of Natural Enkephalinase Inhibitors in Experimental Colitis in Mice
Authors: Sobocińska Małgorzata , Salaga Maciej , Fichna Jakub , Kamysz Elżbieta
Published: December 2020

Background: the pharmacological treatment and/or maintenance of remission in inflammatory bowel diseases (IBDs) is currently one of the biggest challenges in the field of gastroenterology. Method: our aim was the synthesis of homo- and heterodimers of natural enkephalinase inhibitors (opiorphin; sialorphin; spinorphin) and the in vitro characterization of their effect on the degradation of enkephalin by neutral endopeptidase (NEP) and stability in human plasma. We investigated the in vivo heterodimer of Cys containing analogs of sialorphin and spinorphin (peptide X) in a mouse model of colitis. The extent of inflammation was evaluated based on the microscopic score; macroscopic score; ulcer score, colonic wall thickness, colon length and quantification of myeloperoxidase activity. Results: we showed that the homo- and heterodimerization of analogs of sialorphin, spinorphin and opiorphin containing Cys residue at the N-terminal position resulted in dimeric forms which in vitro exhibited higher inhibitory activity against NEP than their parent and monomeric forms. We showed that peptide X was more stable in human plasma than sialorphin and spinorphin. Peptide X exerts potent anti-inflammatory effect in the mouse model of colitis. Conclusion: we suggest that peptide X has the potential to become a valuable template for anti-inflammatory therapeutics for the treatment of gastrointestinal (GI) tract inflammation.
Breath Analysis: Comparison among Methodological Approaches for Breath Sampling
Authors: Di Gilio Alessia , Palmisani Jolanda , Ventrella Gianrocco , Facchini Laura , Catino Annamaria , Varesano Niccolò , Pizzutilo Pamela , Galetta Domenico , Borelli Massimo , Barbieri Pierluigi , Licen Sabina , de Gennaro Gianluigi
Published: December 2020

Despite promising results obtained in the early diagnosis of several pathologies, breath analysis still remains an unused technique in clinical practice due to the lack of breath sampling standardized procedures able to guarantee a good repeatability and comparability of results. The most diffuse on an international scale breath sampling method uses polymeric bags, but, recently, devices named Mistral and ReCIVA, able to directly concentrate volatile organic compounds (VOCs) onto sorbent tubes, have been developed and launched on the market. In order to explore performances of these new automatic devices with respect to sampling in the polymeric bag and to study the differences in VOCs profile when whole or alveolar breath is collected and when pulmonary wash out with clean air is done, a tailored experimental design was developed. Three different breath sampling approaches were compared: (a) whole breath sampling by means of Tedlar bags, (b) the end-tidal breath collection using the Mistral sampler, and (c) the simultaneous collection of the whole and alveolar breath by using the ReCIVA. The obtained results showed that alveolar fraction of breath was relatively less affected by ambient air (AA) contaminants (p-values equal to 0.04 for Mistral and 0.002 for ReCIVA Low) with respect to whole breath (p-values equal to 0.97 for ReCIVA Whole). Compared to Tedlar bags, coherent results were obtained by using Mistral while lower VOCs levels were detected for samples (both breath and AA) collected by ReCIVA, likely due to uncorrected and fluctuating flow rates applied by this device. Finally, the analysis of all data also including data obtained by explorative analysis of the unique lung cancer (LC) breath sample showed that a clean air supply might determine a further confounding factor in breath analysis considering that lung wash-out is species-dependent.
Novel NMR Assignment Strategy Reveals Structural Heterogeneity in Solution of the nsP3 HVD Domain of Venezuelan Equine Encephalitis Virus
Authors: Agback Peter , Shernyukov Andrey , Dominguez Francisco , Agback Tatiana , Frolova Elena I.
Published: December 2020

In recent years, intrinsically disordered proteins (IDPs) and disordered domains have attracted great attention. Many of them contain linear motifs that mediate interactions with other factors during formation of multicomponent protein complexes. NMR spectrometry is a valuable tool for characterizing this type of interactions on both amino acid (aa) and atomic levels. Alphaviruses encode a nonstructural protein nsP3, which drives viral replication complex assembly. nsP3 proteins contain over 200-aa-long hypervariable domains (HVDs), which exhibits no homology between different alphavirus species, are predicted to be intrinsically disordered and appear to be critical for alphavirus adaptation to different cells. Previously, we have shown that nsP3 HVD of chikungunya virus (CHIKV) is completely disordered with low tendency to form secondary structures in free form. In this new study, we used novel NMR approaches to assign the spectra for the nsP3 HVD of Venezuelan equine encephalitis virus (VEEV). The HVDs of CHIKV and VEEV have no homology but are both involved in replication complex assembly and function. We have found that VEEV nsP3 HVD is also mostly disordered but contains a short stable α-helix in its C-terminal fragment, which mediates interaction with the members of cellular Fragile X syndrome protein family. Our NMR data also suggest that VEEV HVD has several regions with tendency to form secondary structures.
Salvia officinalis L. from Italy: A Comparative Chemical and Biological Study of Its Essential Oil in the Mediterranean Context
Authors: Tundis Rosa , Leporini Mariarosaria , Bonesi Marco , Rovito Simone , Passalacqua Nicodemo G.
Published: December 2020

Salvia officinalis L. (sage) is one of the most appreciated plants for its plethora of biologically active compounds. The objective of our research was a comparative study, in the Mediterranean context, of chemical composition, anticholinesterases, and antioxidant properties of essential oils (EOs) from sage collected in three areas (S1–S3) of Southern Italy. EOs were extracted by hydrodistillation and analyzed by gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS). Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory properties were investigated by employing Ellman’s method. Four in vitro assays, namely, 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), ferric-reducing ability power (FRAP), and β-carotene bleaching tests, were used to study the antioxidant effects. Camphor (16.16–18.92%), 1,8-cineole (8.80–9.86%), β-pinene (3.08–9.14%), camphene (6.27–8.08%), and α-thujone (1.17–9.26%) are identified as the most abundant constituents. However, the content of these constituents varied depending on environmental factors and pedoclimatic conditions. Principal component analysis (PCA) was performed. Based on Relative Antioxidant Capacity Index (RACI), S2 essential oil exhibited the highest radical potential with an IC50 value of 20.64 μg/mL in ABTS test and presented the highest protection of lipid peroxidation with IC50 values of 38.06 and 46.32 μg/mL after 30 and 60 min of incubation, respectively. The most promising inhibitory activity against BChE was found for S3 sample (IC50 of 33.13 μg/mL).
Strawberry Puree Functionalized with Natural Hydroxytyrosol: Effects on Vitamin C and Antioxidant Activity
Authors: Bermúdez-Oria Alejandra , Bouchal Yougourthane , Fernández-Prior África , Vioque Blanca , Fernández-Bolaños Juan
Published: December 2020

The natural antioxidant hydroxytyrosol (HT) was used to functionalize a strawberry puree. The effect of the antioxidant on the stability of the two bioactive forms of vitamin C (ascorbic acid-AA and dehydroascorbic acid-DHAA) in strawberry puree stored at 4 °C, compared with the effect on a model system of AA in water, was investigated. In the absence of HT, the concentration of vitamin C in strawberry puree decreased but not in the model system. Low concentrations of HT in strawberry puree (0.05 and 0.1 mg HT/g puree) stabilized vitamin C and improved its antioxidant activity. However, at high concentrations of HT (from 0.5 mg HT/g puree), although the antioxidant activity improved, degradation of vitamin C occurred. Therefore, the concentration of HT used to obtain a functionalized strawberry puree it is very important. An adequate concentration increases the antioxidant activity and protects vitamin C from degradation, developing a functional food. However, an inadequate concentration of HT affects the vitamin C content, which is essential for the human diet because it cannot be biosynthetized by the organism.
Glossogyne tenuifolia Attenuates Proliferation and Migration of Vascular Smooth Muscle Cells
Authors: Hsuan Chin-Feng , Lu Yung-Chuan , Tsai I-Ting , Houng Jer-Yiing , Wang Shih-Wei , Chang Tzu-Hsien , Chen Ya-Ling , Chang Chi-Chang
Published: December 2020

The proliferation and migration of vascular smooth muscle cells (VSMCs) are essential in the pathogenesis of various vascular diseases, such as atherosclerosis and restenosis. Among the mediators of VSMC during atherosclerosis development, platelet-derived growth factor (PDGF)-BB is a potent mitogen for VSMCs and greatly contributes to the intimal accumulation of VSMCs. Glossogyne tenuifolia (GT, Xiang-Ru) is a traditional antipyretic and hepatoprotective herb from Penghu Island, Taiwan. This study evaluated the inhibitory effect of GT ethanol extract (GTE) and GT water extract (GTW) on proliferative and migratory activities in PDGF-BB-induced VSMCs. The experimental results demonstrated that GTE significantly inhibited the PDGF-BB-stimulated VSMC proliferation and migration, as shown by MTT, wound healing, and Boyden chamber assays. GTE was found to have a much more potent inhibitory activity than GTW. Based on the Western blot analysis, GTE significantly blocked the PDGF-BB-induced phosphorylation of NF-κB and mitogen-activated protein kinase (MAPK) pathways, including extracellular signal-regulated kinase (ERK), p38, and JNK, in VSMCs. In addition, GTE retarded the PDGF-BB-mediated migration through the suppression of matrix metalloproteinase (MMP)-2 and MMP-9 expression in VSMCs. Three main ingredients of GT—chlorogenic acid, luteolin-7-glucoside, and luteolin—all showed significant anti-proliferative effects on PDGF-BB-induced VSMCs. As a whole, our findings indicated that GTE has the potential to be a therapeutic agent to prevent or treat restenosis or atherosclerosis.
Editorial for “Materials Chemistry” Sections on Molecules
Authors: Marrocchi Assunta
Published: December 2020

Materials chemistry has been one of the most talked-about areas of materials research over the past decades [...]
Design, Preparation, and Evaluation of a Novel 99mTcN Complex of Ciprofloxacin Xanthate as a Potential Bacterial Infection Imaging Agent
Authors: Fang Si’an , Jiang Yuhao , Gan Qianqian , Ruan Qing , Xiao Di , Zhang Junbo
Published: December 2020

In order to seek novel technetium-99m bacterial infection imaging agents, a ciprofloxacin xanthate (CPF2XT) was synthesized and radiolabeled with [99mTcN]2+ core to obtain the 99mTcN-CPF2XT complex, which exhibited high radiochemical purity, hydrophilicity, and good stability in vitro. The bacteria binding assay indicated that 99mTcN-CPF2XT had specificity to bacteria. A study of biodistribution in mice showed that 99mTcN-CPF2XT had a higher uptake in bacterial infection tissues than in turpentine-induced abscesses, indicating that it could distinguish bacterial infection from sterile inflammation. Compared to 99mTcN-CPFXDTC, the abscess/blood and abscess/muscle ratios of 99mTcN-CPF2XT were higher and the uptakes of 99mTcN-CPF2XT in the liver and lung were obviously decreased. The results suggested that 99mTcN-CPF2XT would be a potential bacterial infection imaging agent.
Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)
Authors: Tsai Cheng-Cheng , Lu Yu-Wei , Hu Wei-Ping
Published: December 2020

The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng=Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OCN groups. The current study shows that in addition to the fluoride ion, polyatomic groups with strong electronic affinities can also form stable noble gas containing anions of the type Y−…NgO.
Anti-Obesity Natural Products Tested in Juvenile Zebrafish Obesogenic Tests and Mouse 3T3-L1 Adipogenesis Assays
Authors: Nakayama Hiroko , Hata Kanae , Matsuoka Izumi , Zang Liqing , Kim Youngil , Chu Djongchi , Juneja Lekh Raj , Nishimura Norihiro , Shimada Yasuhito
Published: December 2020

(1) Background: The obesity epidemic has been drastically progressing in both children and adults worldwide. Pharmacotherapy is considered necessary for its treatment. However, many anti-obesity drugs have been withdrawn from the market due to their adverse effects. Instead, natural products (NPs) have been studied as a source for drug discovery for obesity, with the goal of limiting the adverse effects. Zebrafish are ideal model animals for in vivo testing of anti-obesity NPs, and disease models of several types of obesity have been developed. However, the evidence for zebrafish as an anti-obesity drug screening model are still limited. (2) Methods: We performed anti-adipogenic testing using the juvenile zebrafish obesogenic test (ZOT) and mouse 3T3-L1 preadipocytes using the focused NP library containing 38 NPs and compared their results. (3) Results: Seven and eleven NPs reduced lipid accumulation in zebrafish visceral fat tissues and mouse adipocytes, respectively. Of these, five NPs suppressed lipid accumulation in both zebrafish and 3T3-L1 adipocytes. We confirmed that these five NPs (globin-digested peptides, green tea extract, red pepper extract, nobiletin, and Moringa leaf powder) exerted anti-obesity effects in diet-induced obese adult zebrafish. (4) Conclusions: ZOT using juvenile fish can be a high-throughput alternative to ZOT using adult zebrafish and can be applied for in vivo screening to discover novel therapeutics for visceral obesity and potentially also other disorders.
Editorial to the Special Issue “Total Synthesis of Natural Products: A Themed Issue Dedicated to Professor Dr. Dieter Schinzer for His 65th Birthday”
Authors: Koskinen Ari M. P.
Published: December 2020

Natural products have intrigued humans throughout history [...]
A Pyranoxanthone as a Potent Antimitotic and Sensitizer of Cancer Cells to Low Doses of Paclitaxel
Authors: França Fábio , Silva Patrícia M. A. , Soares José X. , Henriques Ana C. , Loureiro Daniela R. P. , Azevedo Carlos M. G. , Afonso Carlos M. M. , Bousbaa Hassan
Published: December 2020

Microtubule-targeting agents (MTAs) remain a gold standard for the treatment of several cancer types. By interfering with microtubules dynamic, MTAs induce a mitotic arrest followed by cell death. This antimitotic activity of MTAs is dependent on the spindle assembly checkpoint (SAC), which monitors the integrity of the mitotic spindle and proper chromosome attachments to microtubules in order to ensure accurate chromosome segregation and timely anaphase onset. However, the cytotoxic activity of MTAs is restrained by drug resistance and/or toxicities, and had motivated the search for new compounds and/or alternative therapeutic strategies. Here, we describe the synthesis and mechanism of action of the xanthone derivative pyranoxanthone 2 that exhibits a potent anti-growth activity against cancer cells. We found that cancer cells treated with the pyranoxanthone 2 exhibited persistent defects in chromosome congression during mitosis that were not corrected over time, which induced a prolonged SAC-dependent mitotic arrest followed by massive apoptosis. Importantly, pyranoxanthone 2 was able to potentiate apoptosis of cancer cells treated with nanomolar concentrations of paclitaxel. Our data identified the potential of the pyranoxanthone 2 as a new potent antimitotic with promising antitumor potential, either alone or in combination regimens.
Regulation of Selenium/Sulfur Interactions to Enhance Chemopreventive Effects: Lessons to Learn from Brassicaceae
Authors: Abdalla Muna Ali , Sulieman Saad , Mühling Karl H.
Published: December 2020

Selenium (Se) is an essential trace element, which represents an integral part of glutathione peroxidase and other selenoproteins involved in the protection of cells against oxidative damage. Selenomethionine (SeMet), selenocysteine (SeCys), and methylselenocysteine (MeSeCys) are the forms of Se that occur in living systems. Se-containing compounds have been found to reduce carcinogenesis of animal models, and dietary supplemental Se might decrease cancer risk. Se is mainly taken up by plant roots in the form of selenate via high-affinity sulfate transporters. Consequently, owing to the chemical similarity between Se and sulfur (S), the availability of S plays a key role in Se accumulation owing to competition effects in absorption, translocation, and assimilation. Moreover, naturally occurring S-containing compounds have proven to exhibit anticancer potential, in addition to other bioactivities. Therefore, it is important to understand the interaction between Se and S, which depends on Se/S ratio in the plant or/and in the growth medium. Brassicaceae (also known as cabbage or mustard family) is an important family of flowering plants that are grown worldwide and have a vital role in agriculture and populations’ health. In this review we discuss the distribution and further interactions between S and Se in Brassicaceae and provide several examples of Se or Se/S biofortifications’ experiments in brassica vegetables that induced the chemopreventive effects of these crops by enhancing the production of Se- or/and S-containing natural compounds. Extensive further research is required to understand Se/S uptake, translocation, and assimilation and to investigate their potential role in producing anticancer drugs.
TiB Nanowhisker Reinforced Titanium Matrix Composite with Improved Hardness for Biomedical Applications
Authors: Otte Joseph A. , Zou Jin , Patel Rushabh , Lu Mingyuan , Dargusch Matthew S.
Published: December 2020

Titanium and its alloys have been employed in the biomedical industry as implants and show promise for more broad applications because of their excellent mechanical properties and low density. However, high cost, poor wear properties, low hardness and associated side effects caused by leaching of alloy elements in some titanium alloys has been the bottleneck to their wide application. TiB reinforcement has shown promise as both a surface coating for Ti implants and also as a composite reinforcement phase. In this study, a low-cost TiB-reinforced alpha titanium matrix composite (TMC) is developed. The composite microstructure includes ultrahigh aspect ratio TiB nanowhiskers with a length up to 23 μm and aspect ratio of 400 and a low average Ti grain size. TiB nanowhiskers are formed in situ by the reaction between Ti and BN nanopowder. The TMC exhibited hardness of above 10.4 GPa, elastic modulus above 165 GPa and hardness to Young’s modulus ratio of 0.062 representing 304%, 170% and 180% increases in hardness, modulus and hardness to modulus ratio, respectively, when compared to commercially pure titanium. The TiB nanowhisker-reinforced TMC has good biocompatibility and shows excellent mechanical properties for biomedical implant applications.
Optimal Design of CNT-Nanocomposite Nonlinear Shells
Authors: Leonetti Leonardo , Garcea Giovanni , Magisano Domenico , Liguori Francesco , Formica Giovanni , Lacarbonara Walter
Published: December 2020

Carbon nanotube/polymer nanocomposite plate- and shell-like structures will be the next generation lightweight structures in advanced applications due to the superior multifunctional properties combined with lightness. Here material optimization of carbon nanotube/polymer nanocomposite beams and shells is tackled via ad hoc nonlinear finite element schemes so as to control the loss of stability and overall nonlinear response. Three types of optimizations are considered: variable through-the-thickness volume fraction of random carbon nanotubes (CNTs) distributions, variable volume fraction of randomly oriented CNTs within the mid-surface, aligned CNTs with variable orientation with respect to the mid-surface. The collapse load, which includes both limit points and deformation thresholds, is chosen as the objective/cost function. An efficient computation of the cost function is carried out using the Koiter reduced order model obtained starting from an isogeometric solid-shell model to accurately describe the point-wise material distribution. The sensitivity to geometrical imperfections is also investigated. The optimization is carried out making use of the Global Convergent Method of Moving Asymptotes. The extensive numerical analyses show that varying the volume fraction distribution as well as the CNTs orientation can lead to significantly enhanced performances towards the loss of elastic stability making these lightweight structures more stable. The most striking result is that for curved shells, the unstable postbuckling response of the baseline material can be turned into a globally stable response maintaining the same amount of nanostructural reinforcement but simply tailoring strategically its distribution.
Plasma Branched-Chain and Aromatic Amino Acids in Relation to Hypertension
Authors: Mahbub M. H. , Yamaguchi Natsu , Hase Ryosuke , Takahashi Hidekazu , Ishimaru Yasutaka , Watanabe Rie , Saito Hiroyuki , Shimokawa Junki , Yamamoto Hiroshi , Kikuchi Shinya , Tanabe Tsuyoshi
Published: December 2020

Findings of the available studies regarding the roles of branched-chain amino acids (BCAAs) and aromatic amino acids (AAAs) in hypertension are inconsistent, conflicting and inconclusive. The purpose of this study was to explore and clarify the existence of any relationships of individual BCAAs and AAAs with hypertension with adjustments for potential relevant confounders. A total of 2805 healthy controls and 2736 hypertensive patients were included in the current analysis. The associations between individual amino acids and hypertension were explored by logistic regression analyses adjusted for potential confounding variables. Among the investigated amino acids, only the BCAAs showed consistently significant positive associations with hypertension in the adjusted models (p-trend < 0.05 to 0.001). However, compared with the corresponding lowest quartile of individual BCAAs, the positive association with hypertension remained significant only in the highest quartile (p < 0.01 to 0.001). We confirmed in a relatively large cohort of subjects that BCAAs, not AAAs, demonstrated consistent positive associations with hypertension. The results display the promising potential for the use of BCAAs as relevant and accessible biomarkers, and provide perspectives on interventions directed towards the reduction in plasma BCAA levels in the prevention and management of hypertension.
Possible Reduction of Cardiac Risk after Supplementation with Epigallocatechin Gallate and Increase of Ketone Bodies in the Blood in Patients with Multiple Sclerosis. A Pilot Study
Authors: Benlloch María , Cuerda Ballester María , Drehmer Eraci , Platero Jose Luis , Carrera-Juliá Sandra , López-Rodríguez María Mar , Ceron Jose Joaquin , Tvarijonaviciute Asta , Navarro Marí Ángeles , Moreno Mari Luz , de la Rubia Ortí Jose Enrique
Published: December 2020

Multiple sclerosis (MS) is a neurodegenerative disease that causes anthropometric changes characterised by functional disability, increase in fat mass, and decrease in lean mass. All these variables are related to a greater cardiac risk. The polyphenol epigallocatechin gallate (EGCG) and an increase in ketone bodies in the blood have been shown to have beneficial effects on anthropometric and biochemical variables related to cardiovascular activity. The aim of this study was to analyse the impact of the intervention with EGCG and ketone bodies on cardiac risk in MS patients. A population of 51 MS patients were randomly assigned to a control group and an intervention group (daily dose of 800 mg of EGCG and 60 mL of coconut oil). Both groups followed an isocaloric diet for 4 months. Levels of beta-hydroxybutyrate (BHB), albumin, paraoxonase 1 (PON1) and C-reactive protein (CRP) were measured in serum before and after the intervention, as well as determining functional ability, waist circumference, waist-to-hip ratio (WHR), waist-to-height ratio (WHtR), fat percentage and muscle percentage. After 4 months, in the intervention group there was a significant increase in BHB, PON1 and albumin, while CRP did not vary; a significant decrease in cardiac risk associated with a significant decline in WHR; as well as a significant increase in muscle percentage. By contrast, these changes were not observed in the control group. Finally, results from analysis of variance (ANOVA) revealed a significant time–condition interaction effect, observing that WHtR and fat mass decreased in the intervention group, while they increased in the control group.
A 12-Week, Multicenter, Randomized, Double-Blind, Placebo-Controlled Clinical Trial for Evaluation of the Efficacy and Safety of DKB114 on Reduction of Uric Acid in Serum
Authors: Park Yu Hwa , Kim Do Hoon , Lee Jung Suk , Jeong Hyun Il , Lee Kye Wan , Kang Tong Ho
Published: December 2020

This study sought to investigate the antihyperuricemia efficacy and safety of DKB114 (a mixture of Chrysanthemum indicum Linn flower extract and Cinnamomum cassia extract) to evaluate its potential as a dietary supplement ingredient. This clinical trial was a randomized, 12-week, double-blind, placebo-controlled study. A total of 80 subjects (40 subjects with an intake of DKB114 and 40 subjects with that of placebo) who had asymptomatic hyperuricemia (7.0–9.0 mg/dL with serum uric acid) was randomly assigned. No significant difference between the DKB114 and placebo groups was observed in the amount of uric acid in serum after six weeks of intake. However, after 12 weeks of intake, the uric acid level in serum of subjects in the DKB114 group decreased by 0.58 ± 0.86 mg/dL and was 7.37 ± 0.92 mg/dL, whereas that in the placebo group decreased by 0.02 ± 0.93 mg/dL and was 7.67 ± 0.89 mg/dL, a significant difference (p = 0.0229). In the analysis of C-reactive protein (CRP) change, after 12 weeks of administration, the DKB114 group showed an increase of 0.05 ± 0.27 mg/dL (p = 0.3187), while the placebo group showed an increase of 0.10 ± 0.21 mg/dL (p = 0.0324), a statistically significant difference (p = 0.0443). In the analysis of amount of change in apoprotein B, after 12 weeks of administration, the DKB114 group decreased by 4.75 ± 16.69 mg/dL (p = 0.1175), and the placebo group increased by 3.13 ± 12.64 mg/dL (p = 0.2187), a statistically significant difference between the administration groups (p = 0.0189). In the clinical pathology test, vital signs and weight measurement, and electrocardiogram test conducted for safety evaluation, no clinically significant difference was found between the ingestion groups, confirming the safety of DKB114. Therefore, it may have potential as a treatment for hyperuricemia and gout. We suggest that DKB114 as a beneficial and safe food ingredient for individuals with high serum uric acid. Trial registration (CRIS.NIH. go. Kr): KCT0002840.