bluuebunny/crossref_metadata_2025 huggingface dataset:
Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications
Authors: Trojanowicz Marek
Published: April 2020

Flow chemistry is an area of contemporary chemistry exploiting the hydrodynamic conditions of flowing liquids to provide particular environments for chemical reactions. These particular conditions of enhanced and strictly regulated transport of reagents, improved interface contacts, intensification of heat transfer, and safe operation with hazardous chemicals can be utilized in chemical synthesis, both for mechanization and automation of analytical procedures, and for the investigation of the kinetics of ultrafast reactions. Such methods are developed for more than half a century. In the field of chemical synthesis, they are used mostly in pharmaceutical chemistry for efficient syntheses of small amounts of active substances. In analytical chemistry, flow measuring systems are designed for environmental applications and industrial monitoring, as well as medical and pharmaceutical analysis, providing essential enhancement of the yield of analyses and precision of analytical determinations. The main concept of this review is to show the overlapping of development trends in the design of instrumentation and various ways of the utilization of specificity of chemical operations under flow conditions, especially for synthetic and analytical purposes, with a simultaneous presentation of the still rather limited correspondence between these two main areas of flow chemistry.
A Fast and Validated High Throughput Bar Adsorptive Microextraction (HT-BAµE) Method for the Determination of Ketamine and Norketamine in Urine Samples
Authors: Ahmad Samir M. , Oliveira Mariana N. , Neng Nuno R. , Nogueira J.M.F.
Published: April 2020

We developed, optimized and validated a fast analytical cycle using high throughput bar adsorptive microextraction and microliquid desorption (HT-BAμE-μLD) for the extraction and desorption of ketamine and norketamine in up to 100 urine samples simultaneously, resulting in an assay time of only 0.45 min/sample. The identification and quantification were carried out using large volume injection-gas chromatography-mass spectrometry operating in the selected ion monitoring mode (LVI-GC-MS(SIM)). Several parameters that could influencing HT-BAµE were assayed and optimized in order to maximize the recovery yields of ketamine and norketamine from aqueous media. These included sorbent selectivity, desorption solvent and time, as well as shaking rate, microextraction time, matrix pH, ionic strength and polarity. Under optimized experimental conditions, suitable sensitivity (1.0 μg L−1), accuracy (85.5–112.1%), precision (≤15%) and recovery yields (84.9–105.0%) were achieved. Compared to existing methods, the herein described analytical cycle is much faster, environmentally friendly and cost-effective for the quantification of ketamine and norketamine in urine samples. To our knowledge, this is the first work that employs a high throughput based microextraction approach for the simultaneous extraction and subsequent desorption of ketamine and norketamine in up to 100 urine samples simultaneously.
New Peptide-Based Pharmacophore Activates 20S Proteasome
Authors: Osmulski Paweł A. , Karpowicz Przemysław , Jankowska Elżbieta , Bohmann Jonathan , Pickering Andrew M. , Gaczyńska Maria
Published: April 2020

The proteasome is a pivotal element of controlled proteolysis, responsible for the catabolic arm of proteostasis. By inducing apoptosis, small molecule inhibitors of proteasome peptidolytic activities are successfully utilized in treatment of blood cancers. However, the clinical potential of proteasome activation remains relatively unexplored. In this work, we introduce short TAT peptides derived from HIV-1 Tat protein and modified with synthetic turn-stabilizing residues as proteasome agonists. Molecular docking and biochemical studies point to the α1/α2 pocket of the core proteasome α ring as the binding site of TAT peptides. We postulate that the TATs’ pharmacophore consists of an N-terminal basic pocket-docking “activation anchor” connected via a β turn inducer to a C-terminal “specificity clamp” that binds on the proteasome α surface. By allosteric effects—including destabilization of the proteasomal gate—the compounds substantially augment activity of the core proteasome in vitro. Significantly, this activation is preserved in the lysates of cultured cells treated with the compounds. We propose that the proteasome-stimulating TAT pharmacophore provides an attractive lead for future clinical use.
NMR-Based Plant Metabolomics in Nutraceutical Research: An Overview
Authors: Valentino Giovanna , Graziani Vittoria , D’Abrosca Brigida , Pacifico Severina , Fiorentino Antonio , Scognamiglio Monica
Published: April 2020

Few topics are able to channel the interest of researchers, the public, and industries, like nutraceuticals. The ever-increasing demand of new compounds or new sources of known active compounds, along with the need of a better knowledge about their effectiveness, mode of action, safety, etc., led to a significant effort towards the development of analytical approaches able to answer the many questions related to this topic. Therefore, the application of cutting edges approaches to this area has been observed. Among these approaches, metabolomics is a key player. Herewith, the applications of NMR-based metabolomics to nutraceutical research are discussed: after a brief overview of the analytical workflow, the use of NMR-based metabolomics to the search for new compounds or new sources of known nutraceuticals are reviewed. Then, possible applications for quality control and nutraceutical optimization are suggested. Finally, the use of NMR-based metabolomics to study the impact of nutraceuticals on human metabolism is discussed.
Removal of V(V) From Solution Using a Silica-Supported Primary Amine Resin: Batch Studies, Experimental Analysis, and Mathematical Modeling
Authors: Huang Xi , Ye Zhenxiong , Chen Lifeng , Chen Xujie , Liu Caocong , Yin Yuan , Wang Xinpeng , Wei Yuezhou
Published: April 2020

Every year, a large quantity of vanadium-containing wastewater is discharged from industrial factories, resulting in severe environmental problems. In particular, V(V) is recognized as a potentially hazardous contaminant due to its high mobility and toxicity, and it has received considerable attention. In this study, a silica-supported primary amine resin (SiPAR) was prepared by in-situ polymerization, and the V(V) adsorption from the solution was examined. The as-prepared resin exhibited fast adsorption kinetics, and it could attain an equilibrium within 90 min for the V(V) solution concentration of 100 mg/L at an optimum pH of 4, whereas the commercial D302 resin required a treatment time of more than 3 h under the same conditions. Furthermore, the maximum adsorption capacity of the resin under optimum conditions for V(V) was calculated to be 70.57 mg/g. In addition, the kinetics and isotherm data were satisfactorily elucidated with the pseudo-second-order kinetics and Redlich–Peterson models, respectively. The silica-based resin exhibited an excellent selectivity for V(V), and the removal efficiency exceeded 97% in the presence of competitive anions at 100 mmol/L concentrations. The film mass-transfer coefficient (kf) and V(V) pore diffusivity (Dp) onto the resins were estimated by mathematical modeling. In summary, this study provided a potential adsorbent for the efficient removal of V(V) from wastewater.
Ellagic Acid Containing Nanostructured Lipid Carriers for Topical Application: A Preliminary Study
Authors: Singh Hallan Supandeep , Sguizzato Maddalena , Pavoni Gabriella , Baldisserotto Anna , Drechsler Markus , Mariani Paolo , Esposito Elisabetta , Cortesi Rita
Published: April 2020

Ellagic acid (EA) is a potent antioxidant substance of natural origin characterized by poor biopharmaceutical properties and low solubility in water that limit its use. The aim of the present study was to develop lipid-based nanoparticle formulations able to encapsulate EA for dermal delivery. The EA-loaded nanoparticles were prepared using two different lipid compositions, namely tristearin/tricaprylin (NLC-EA1) and tristearin/labrasol (NLC-EA2). The influence of formulations on size, entrapment efficiency, and stability of EA-loaded nanoparticles was investigated. Cryo-TEM and small-angle X-ray scattering (SAXS) analyses showed that no morphological differences are evident among all the types of loaded and unloaded nanostructured lipid carriers (NLCs). The macroscopic aspect of both NLC-EA1 and NLC-EA2 did not change with time. No difference in size was appreciable between empty and drug-containing NLC, thus the nanoparticle diameter was not affected by the presence of EA and in general no variations of the diameters occurred during this time. The entrapment efficiency of both EA-loaded nanoparticles was almost quantitative. In addition, NLC-EA1 maintained EA stability for almost two months, while NLC-EA2 up to 40 days. FRAP (Ferric reducing ability of plasma) assay showed an antioxidant activity around 60% for both the loaded NLC, as compared to the solution. Although both types of NLC are characterized by some toxicity on HaCaT cells, NLC-EA1 are less cytotoxic than NLC-EA2. Taken together these results demonstrated that the inclusion of EA within NLC could improve the water solubility, allowing for a reduction of the dosage. Moreover, both types of NLC-EA maintained a high antioxidant effect and low toxicity.
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques
Authors: Sieradzki Igor , Leśniak Damian , Podlewska Sabina
Published: April 2020

A great variety of computational approaches support drug design processes, helping in selection of new potentially active compounds, and optimization of their physicochemical and ADMET properties. Machine learning is a group of methods that are able to evaluate in relatively short time enormous amounts of data. However, the quality of machine-learning-based prediction depends on the data supplied for model training. In this study, we used deep neural networks for the task of compound activity prediction and developed dropout-based approaches for estimating prediction uncertainty. Several types of analyses were performed: the relationships between the prediction error, similarity to the training set, prediction uncertainty, number and standard deviation of activity values were examined. It was tested whether incorporation of information about prediction uncertainty influences compounds ranking based on predicted activity and prediction uncertainty was used to search for the potential errors in the ChEMBL database. The obtained outcome indicates that incorporation of information about uncertainty of compound activity prediction can be of great help during virtual screening experiments.
Antinociceptive Effect of Hinokinin and Kaurenoic Acid Isolated from Aristolochia odoratissima L.
Authors: Montiel-Ruiz Rosa Mariana , Córdova-de la Cruz Marcos , González-Cortázar Manasés , Zamilpa Alejandro , Gómez-Rivera Abraham , López-Rodríguez Ricardo , Lobato-García Carlos Ernesto , Blé-González Ever A.
Published: April 2020

Aristolochia odoratissima L. is employed for the treatment of pain and as an antidote against the poison of venomous animals in traditional medicine. However, reports have not been found, to our knowledge, about the evaluation of the antinociceptive activity of extracts nor about the presence of compounds associated with this activity. Thus, the purpose of this work was to evaluate the antinociceptive activity of extracts and compounds isolated from the stems of Artistolochia odoratissima L. The extracts were obtained with solvents of increasing polarity and the compounds were isolated and characterized by column chromatography, HPLC, and NMR. The antinociceptive activity was carried out by the formalin test in mice. Ethyl acetate (AoEA) and methanolic (AoM) extracts decreased the paw licking in both phases of the formalin test. The isolated compounds (kaurenoic acid and hinokinin) from AoEA showed the highest antinociceptive activity in both phases of the formalin test. These results confirmed the analgesic effect of this specie described in traditional medicine and provided a base for a novel analgesic agent. They also allowed an approach for the development of standardized plant extracts with isolated metabolites.
Interaction of Catechins with Human Erythrocytes
Authors: Naparlo Katarzyna , Bartosz Grzegorz , Stefaniuk Ireneusz , Cieniek Bogumil , Soszynski Miroslaw , Sadowska-Bartosz Izabela
Published: April 2020

The aim of this study was to characterize the interaction of chosen catechins ((+)-catechin, (−)-epigallocatechin (EGC), and (−)-epigallocatechin gallate (EGCG)) with human erythrocytes and their protective effects against oxidative damage of erythrocytes. Uptake of the catechins by erythrocytes was studied by fluorimetry, their interaction with erythrocyte membrane was probed by changes in erythrocyte osmotic fragility and in membrane fluidity evaluated with spin labels, while protection against oxidative damage was assessed by protection against hemolysis induced by permanganate and protection of erythrocyte membranes against lipid peroxidation and protein thiol group oxidation. Catechin uptake was similar for all the compounds studied. Accumulation of catechins in the erythrocyte membrane was demonstrated by the catechin-induced increase in osmotic resistance and rigidification of the erythrocyte membrane detected by spin labels 5-doxyl stearic acid and 16-doxyl stearic acid. (−)-Epigallocatechin and EGCG inhibited erythrocyte acetylcholinesterase (mixed-type inhibition). Catechins protected erythrocytes against permanganate-induced hemolysis, oxidation of erythrocyte protein thiol groups, as well as membrane lipid peroxidation. These results contribute to the knowledge of the beneficial effects of catechins present in plant-derived food and beverages.
Oligomeric Procyanidin Nanoliposomes Prevent Melanogenesis and UV Radiation-Induced Skin Epithelial Cell (HFF-1) Damage
Authors: Chen Yashu , Huang Fenghong , McClements David Julian , Xie Bijun , Sun Zhida , Deng Qianchun
Published: April 2020

The potential protective effect of nanoliposomes loaded with lotus seedpod oligomeric procyanidin (LSOPC) against melanogenesis and skin damaging was investigated. Fluorescence spectroscopy showed that, after encapsulation, the LSOPC-nanoliposomes still possessed strong inhibitory effects against melanogenesis, reducing the activity of both monophenolase and diphenolase. Molecular docking indicated that LSOPC could generate intense interactive configuration with tyrosinase through arene–H, arene–arene, and hydrophobic interaction. An ultraviolet radiated cell-culture model (human foreskin fibroblast cell (HFF-1)) was used to determine the protective effects of the LSOPC-nanoliposomes against skin aging and damage. Results showed that LSOPC-nanoliposomes exerted the highest protective effects against both ultraviolet B (UVB) and ultraviolet A (UVA) irradiation groups compared with non-encapsulated LSOPC and a control (vitamin C). Superoxide dismutase (SOD) and malonaldehyde (MDA) assays demonstrated the protection mechanism may be related to the anti-photooxidation activity of the procyanidin. Furthermore, a hydroxyproline assay suggested that the LSOPC-nanoliposomes had a strong protective effect against collagen degradation and/or synthesis after UVA irradiation.
A Self-Assembling NHC-Pd-Loaded Calixarene as a Potent Catalyst for the Suzuki-Miyaura Cross-Coupling Reaction in Water
Authors: Peramo Arnaud , Abdellah Ibrahim , Pecnard Shannon , Mougin Julie , Martini Cyril , Couvreur Patrick , Huc Vincent , Desmaële Didier
Published: April 2020

Nanoformulated calix[8]arenes functionalized with N-heterocyclic carbene (NHC)-palladium complexes were found to be efficient nano-reactors for Suzuki-Miyaura cross-coupling reactions of water soluble iodo- and bromoaryl compounds with cyclic triol arylborates at low temperature in water without any organic co-solvent. Combined with an improved one-step synthesis of triol arylborates from boronic acid, this remarkably efficient new tool provided a variety of 4′-arylated phenylalanines and tyrosines in good yields at low catalyst loading with a wide functional group tolerance.
In Vitro Activities of MMV Malaria Box Compounds against the Apicomplexan Parasite Neospora caninum, the Causative Agent of Neosporosis in Animals
Authors: Müller Joachim , Winzer Pablo A. , Samby Kirandeep , Hemphill Andrew
Published: April 2020

(1) Background: Neospora caninum is a major cause of abortion in cattle and represents a veterinary health problem of great economic significance. In order to identify novel chemotherapeutic agents for the treatment of neosporosis, the Medicines for Malaria Venture (MMV) Malaria Box, a unique collection of anti-malarial compounds, were screened against N. caninum tachyzoites, and the most efficient compounds were characterized in more detail. (2) Methods: A N. caninum beta-galactosidase reporter strain grown in human foreskin fibroblasts was treated with 390 compounds from the MMV Malaria Box. The IC50s of nine compounds were determined, all of which had been previously been shown to be active against another apicomplexan parasite, Theileria annulata. The effects of three of these compounds on the ultrastructure of N. caninum tachyzoites were further investigated by transmission electron microscopy at different timepoints after initiation of drug treatment. (3) Results: Five MMV Malaria Box compounds exhibited promising IC50s below 0.2 µM. The compound with the lowest IC50, namely 25 nM, was MMV665941. This compound and two others, MMV665807 and MMV009085, specifically induced distinct alterations in the tachyzoites. More specifically, aberrant structural changes were first observed in the parasite mitochondrion, and subsequently progressed to other cytoplasmic compartments of the tachyzoites. The pharmacokinetic (PK) data obtained in mice suggest that treatment with MMV665941 could be potentially useful for further in vivo studies. (4) Conclusions: We have identified five novel compounds with promising activities against N. caninum, the effects of three of these compounds were studies by transmission electron microscopy (TEM). Their modes of action are unknown and require further investigation.
Impact of Pesticide Type and Emulsion Fat Content on the Bioaccessibility of Pesticides in Natural Products
Authors: Zhang Ruojie , Zhang Zipei , Li Ruyi , Tan Yunbing , Lv Shanshan , McClements David Julian
Published: April 2020

There is interest in incorporating nanoemulsions into certain foods and beverages, including dips, dressings, drinks, spreads, and sauces, due to their potentially beneficial attributes. In particular, excipient nanoemulsions can enhance the bioavailability of nutraceuticals in fruit- and vegetable-containing products consumed with them. There is, however, potential for them to also raise the bioavailability of undesirable substances found in these products, such as pesticides. In this research, we studied the impact of excipient nanoemulsions on the bioaccessibility of pesticide-treated tomatoes. We hypothesized that the propensity for nanoemulsions to raise pesticide bioaccessibility would depend on the polarity of the pesticide molecules. Bendiocarb, parathion, and chlorpyrifos were therefore selected because they have Log P values of 1.7, 3.8, and 5.3, respectively. Nanoemulsions with different oil contents (0%, 4%, and 8%) were fabricated to study their impact on pesticide uptake. In the absence of oil, the bioaccessibility increased with increasing pesticide polarity (decreasing Log P): bendiocarb (92.9%) > parathion (16.4%) > chlorpyrifos (2.8%). Bendiocarb bioaccessibility did not depend on the oil content of the nanoemulsions, which was attributed to its relatively high water-solubility. Conversely, the bioaccessibility of the more hydrophobic pesticides (parathion and chlorpyrifos) increased with increasing oil content. For instance, for chlorpyrifos, the bioaccessibility was 2.8%, 47.0%, and 70.7% at 0%, 4%, and 8% oil content, respectively. Our findings have repercussions for the utilization of nanoemulsions as excipient foods in products that may have high levels of undesirable non-polar substances, such as pesticides.
Impact of Pd Loading on CO2 Reduction Performance over Pd/TiO2 with H2 and H2O
Authors: Nishimura Akira , Inoue Tadaaki , Sakakibara Yoshito , Hirota Masafumi , Koshio Akira , Hu Eric
Published: April 2020

This study investigated the impact of molar ratio of CO2 to reductants H2O and H2, as well as Pd loading weight on CO2 reduction performance with Pd/TiO2 as the photocatalyst. The Pd/TiO2 film photocatalyst is prepared by the sol-gel and dip-coating process to prepare TiO2 film and the pulse arc plasma method is used to dope Pd on TiO2 film. The prepared Pd/TiO2 film was characterized by SEM, EPMA, STEM, EDS, and EELS. This study also investigated the performance of CO2 reduction under the illumination condition of Xe lamp with or without ultraviolet (UV) light. As a result, it is revealed that when the molar ratio of CO2/H2/H2O is set at 1:0.5:0.5, the best CO2 reduction performance has been obtained under the illumination condition of Xe lamp with and without UV light. In addition, it is found that the optimum Pd loading weight is 3.90 wt%. The maximum molar quantities of CO and CH4 produced per unit weight of photocatalyst are 30.3 μmol/g and 22.1 μmol/g, respectively, for the molar ratio of CO2/H2/H2O = 1:0.5:0.5 under the condition of Xe lamp illumination with UV light. With UV light, C2H4 and C2H6, as well as CO and CH4 are also produced by the Pd/TiO2 film photocatalyst prepared in this study.
Environmental Risk and Risk of Resistance Selection Due to Antimicrobials’ Occurrence in Two Polish Wastewater Treatment Plants and Receiving Surface Water
Authors: Giebułtowicz Joanna , Nałęcz-Jawecki Grzegorz , Harnisz Monika , Kucharski Dawid , Korzeniewska Ewa , Płaza Grażyna
Published: April 2020

In this study, a screening of 26 selected antimicrobials using liquid chromatography coupled to a tandem mass spectrometry method in two Polish wastewater treatment plants and their receiving surface waters was provided. The highest average concentrations of metronidazole (7400 ng/L), ciprofloxacin (4300 ng/L), vancomycin (3200 ng/L), and sulfamethoxazole (3000 ng/L) were observed in influent of WWTP2. Ciprofloxacin and sulfamethoxazole were the most dominant antimicrobials in influent and effluent of both WWTPs. In the sludge samples the highest mean concentrations were found for ciprofloxacin (up to 28 μg/g) and norfloxacin (up to 5.3 μg/g). The removal efficiency of tested antimicrobials was found to be more than 50% for both WWTPs. However, the presence of antimicrobials influenced their concentrations in the receiving waters. The highest antimicrobial resistance risk was estimated in influent of WWTPs for azithromycin, ciprofloxacin, clarithromycin, metronidazole, and trimethoprim and in the sludge samples for the following antimicrobials: azithromycin, ciprofloxacin, clarithromycin, norfloxacin, trimethoprim, ofloxacin, and tetracycline. The high environmental risk for exposure to azithromycin, clarithromycin, and sulfamethoxazole to both cyanobacteria and eukaryotic species in effluents and/or receiving water was noted. Following the obtained results, we suggest extending the watch list of the Water Framework Directive for Union-wide monitoring with sulfamethoxazole.
Current Landscape and Emerging Fields of PET Imaging in Patients with Brain Tumors
Authors: Werner Jan-Michael , Lohmann Philipp , Fink Gereon R. , Langen Karl-Josef , Galldiks Norbert
Published: April 2020

The number of positron-emission tomography (PET) tracers used to evaluate patients with brain tumors has increased substantially over the last years. For the management of patients with brain tumors, the most important indications are the delineation of tumor extent (e.g., for planning of resection or radiotherapy), the assessment of treatment response to systemic treatment options such as alkylating chemotherapy, and the differentiation of treatment-related changes (e.g., pseudoprogression or radiation necrosis) from tumor progression. Furthermore, newer PET imaging approaches aim to address the need for noninvasive assessment of tumoral immune cell infiltration and response to immunotherapies (e.g., T-cell imaging). This review summarizes the clinical value of the landscape of tracers that have been used in recent years for the above-mentioned indications and also provides an overview of promising newer tracers for this group of patients.
A New Hybrid δ-Lactone Induces Apoptosis and Potentiates Anticancer Activity of Taxol in HL-60 Human Leukemia Cells
Authors: Gach-Janczak Katarzyna , Drogosz-Stachowicz Joanna , Długosz-Pokorska Angelika , Jakubowski Rafał , Janecki Tomasz , Szymański Jacek , Janecka Anna
Published: April 2020

In the search for new drug candidates, researchers turn to natural substances isolated from plants which may be either used directly or may serve as a source for chemical modifications. An interesting strategy in the design of novel anticancer agents is based on the conjugation of two or more biologically active structural motifs into one hybrid compound. In this study, we investigated the anticancer potential of 4-benzyl-5,7-dimethoxy-4-methyl-3-methylidene-3,4-dihydro-2H-chroman-2-one (DL-247), a new hybrid molecule combining a chroman-2-one skeleton with an exo-methylidene bond conjugated with a carbonyl group, in human myeloid leukemia HL-60 cell line. The cytotoxicity of the new compound was tested using MTT assay. The effect of DL-247 on cell proliferation and apoptosis induction were studied by flow cytometry, fluorometric assay and ELISA analysis. DL-247 displayed high cytotoxic activity (IC50 = 1.15 µM, after 24 h incubation), significantly inhibited cell proliferation and induced apoptosis by both, the intrinsic and extrinsic pathways. A combination of DL-247 with taxol exhibited a strong synergistic effect on DNA damage generation, apoptosis induction and inhibition of cell growth.
Characterization and Application of Pomegranate Epicarp Extracts as Functional Ingredients in a Typical Brazilian Pastry Product
Authors: da Silva Veloso Felipe , Caleja Cristina , Calhelha Ricardo C. , Pires Tânia C. S. , Alves Maria José , Barros Lillian , Genena Aziza K. , Barreira João C. M. , Ferreira Isabel C. F. R.
Published: April 2020

Currently, there is a clear tendency to incorporate natural ingredients into food and pharmaceutical formulations. Besides being well-accepted by consumers, these ingredients have less adverse side effects than their artificial counterparts. The pomegranate processing industry produces large quantities of by-products that are discarded as bio-residues, despite containing bioactive compounds. Accordingly, the epicarp of two pomegranate varieties (Mollar de Elche and Purple Queen) was tested as a potential source of bioactive compounds with food application. The phenolic profile was identified by HPLC–DAD–ESI/MS, revealing fourteen phenolic compounds in both varieties (Purple Queen showed also three anthocyanins), with punicalagin isomers as the major compounds. Nonetheless, Mollar de Elche presented greater antioxidant and antibacterial activities. Despite this result, Purple Queen was selected to be tested as a new natural colouring and functionalizing ingredient in a Brazilian pastry product. The incorporation of the selected extract maintained the nutritional profile and provided a higher antioxidant activity compared to the traditional product. In this way, this work confirmed the possible use of pomegranate epicarp as a natural ingredient in the food industry, conferring dyeing and functionalizing effects, and anticipating a possible valorisation of this bio-residue.
Studying and Modeling of the Extraction Properties of the Natural Deep Eutectic Solvent and Sorbitol-Based Solvents in Regard to Biologically Active Substances from Glycyrrhizae Roots
Authors: Boyko Nikolay , Zhilyakova Elena , Malyutina Anastasiya , Novikov Oleg , Pisarev Dmitriy , Abramovich Rimma , Potanina Olga , Lazar Simon , Mizina Praskovia , Sahaidak-Nikitiuk Rita
Published: April 2020

The purpose of this work was the studying and modeling of the extraction properties of the sorbitol-based natural deep eutectic solvent (NADES) and sorbitol-based solvents in regard to biologically-active substances (BASs) from Glycyrrhizae roots using theoretical fundamentals based on the laws of statistical physics, thermodynamics, and physical chemistry previously developed by us. In our studies, we used Glycyrrhizae roots, simple maceration, plant raw material:solvent ratio 1:10 w/v, temperature 25 °C, extraction time 24 h; standards of licuroside and glycyram; RP HPLC, differential scanning calorimetry, integral dielectric, impedance and conductivity spectroscopy method of analysis; the following solvents: sorbitol-based NADES sorbitol:malic acid:water (1:1:3 in molar ratio), a modified solvent based on NADES sorbitol:malic acid:water:glycerin (1:1:1:1 in molar ratio) and sorbitol-based solvents sorbitol:ethanol:water at different ratios. It has been found that regression equations for sorbitol-based solvents in coordinates predicted by the theory have a high value of determination coefficient that equals to R2e = 0.993 for glycyram and R2e = 0.976 for licuroside. It has been found that the extraction properties of sorbitol-based NADES with a dielectric constant (ε) equal to 33 ± 2 units are equivalent to those of the sorbitol:ethanol:water solvent with ε = 34 units, and the extraction properties of modified solvent based on NADES with ε = 41 ± 2 units are inferior to those of the sorbitol-ethanol-water solvents with maximum value of BASs yield with the dielectric constant range 40 ÷ 50 units. The theoretical fundamentals suggested provide a possibility for an explanation of the mechanism, quantitative description of the extraction properties of the solvent, and target search of the optimal solvent by its dielectric constant.
Serjanic Acid Improves Immunometabolic Markers in a Diet-Induced Obesity Mouse Model
Authors: Gutiérrez Gustavo , Giraldo-Dávila Deisy , Combariza Marianny Y. , Holzgrabe Ulrike , Tabares-Guevara Jorge Humberto , Ramírez-Pineda José Robinson , Acín Sergio , Muñoz Diana Lorena , Montoya Guillermo , Balcazar Norman
Published: April 2020

Plant extracts from Cecropia genus have been used by Latin-American traditional medicine to treat metabolic disorders and diabetes. Previous reports have shown that roots of Cecropia telenitida that contains serjanic acid as one of the most prominent and representative pentacyclic triterpenes. The study aimed to isolate serjanic acid and evaluate its effect in a prediabetic murine model by oral administration. A semi-pilot scale extraction was established and serjanic acid purification was followed using direct MALDI-TOF analysis. A diet induced obesity mouse model was used to determine the impact of serjanic acid over selected immunometabolic markers. Mice treated with serjanic acid showed decreased levels of cholesterol and triacylglycerols, increased blood insulin levels, decreased fasting blood glucose and improved glucose tolerance, and insulin sensitivity. At transcriptional level, the reduction of inflammation markers related to adipocyte differentiation is reported.
Synthesis and Antibacterial Evaluation of Novel 1,3,4-Oxadiazole Derivatives Containing Sulfonate/Carboxylate Moiety
Authors: Wang Lei , Zhou Xia , Lu Hui , Mu Xianfu , Jin Linhong
Published: April 2020

In order to discover new lead compounds with high antibacterial activity, a series of new derivatives were designed and synthesized by introducing a sulfonate or carboxylate moiety into the 1,3,4-oxadiazole structure. Antibacterial activity against two phytopathogens, Xanthomonas oryzae pv. oryzae (Xoo) and Xanthomonas axonopodis pv. citri (Xac), was assayed in vitro. The preliminary results indicated that ten compounds including 4a-1-4a-4 and 4a-11-4a-16 had good antibacterial activity against Xoo, with EC50 values ranging from 50.1-112.5 µM, which was better than those of Bismerthiazol (253.5 µM) and Thiodiazole copper (467.4 µM). Meanwhile, 4a-1, 4a-2, 4a-3 and 4a-4 demonstrated good inhibitory effect against Xanthomonas axonopodis pv. citri with EC50 values around 95.8-155.2 µM which were better than those of bismerthiazol (274.3 µM) and thiodiazole copper (406.3 µM). In addition, in vivo protection activity of compound 4a-2 and 4a-3 against rice bacterial leaf blight was 68.6% and 62.3%, respectively, which were better than bismerthiazol (49.6%) and thiodiazole copper (42.2%). Curative activity of compound 4a-2 and 4a-3 against rice bacterial leaf blight was 62.3% and 56.0%, which were better than bismerthiazol (42.9%) and thiodiazole copper (36.1%). Through scanning electron microscopy (SEM) analysis, it was observed that compound 4a-2 caused the cell membrane of Xanthomonas oryzae pv. oryzae ruptured or deformed. The present results indicated novel derivatives of 5-phenyl sulfonate methyl 1,3,4-oxadiazole might be potential antibacterial agents.
NMR Lipid Profile of Milk from Alpine Goats with Supplemented Hempseed and Linseed Diets
Authors: Boccia Antonella Caterina , Cusano Erica , Scano Paola , Consonni Roberto
Published: April 2020

The supplementation of goat diets with natural products to obtain milk with nutraceutical components is a common practice. In these last years, the influence of supplementation of specifically designed diets has been studied with different analytical tools in order to explore possible beneficial effects in human consumption of animal milk and milk-derived products. In this study, the lipid fraction of milk from Alpine goats undergoing different dietary regimens was studied by 1H-NMR spectroscopy. Alpine goats were fed with linseed or hempseed supplements, and after 14 weeks of treatment, milk was collected and analyzed. Results showed that feeding diets supplemented with seeds positively affected the fatty acid composition with a pronounced increase in unsaturated fatty acids for both diets compared to a control diet. Specifically, linolenic acid content was more than doubled for linseed diet compared with the hempseed and control groups, while linoleic acid greatly increased only upon hempseed supplementation. However, a number of conjugated linoleic acid (CLA) isomers and higher levels of fatty acids with trans configuration were found in supplemented diets, particularly in the linseed diet.
In Vitro Bioactivity and Biocompatibility of Bio-Inspired Ti-6Al-4V Alloy Surfaces Modified by Combined Laser Micro/Nano Structuring
Authors: Li Chen , Yang Yong , Yang Lijun , Shi Zhen , Yang Pengfei , Cheng Guanghua
Published: April 2020

The bioactivity and biocompatibility play key roles in the success of dental and orthopaedic implants. Although most commercial implant systems use various surface microstructures, the ideal multi-scale topographies capable of controlling osteointegration have not yielded conclusive results. Inspired by both the isotropic adhesion of the skin structures in tree frog toe pads and the anisotropic adhesion of the corrugated ridges on the scales of Morpho butterfly wings, composite micro/nano-structures, including the array of micro-hexagons and oriented nano-ripples on titanium alloy implants, were respectively fabricated by microsecond laser direct writing and femtosecond laser-induced periodic surface structures, to improve cell adherence, alignment and proliferation on implants. The main differences in both the bioactivity in simulated body fluid and the biocompatibility in osteoblastic cell MC3T3 proliferation were measured and analyzed among Ti-6Al-4V samples with smooth surface, micro-hexagons and composite micro/nano-structures, respectively. Of note, bioinspired micro/nano-structures displayed the best bioactivity and biocompatibility after in vitro experiments, and meanwhile, the nano-ripples were able to induce cellular alignment within the micro-hexagons. The reasons for these differences were found in the topographical cues. An innovative functionalization strategy of controlling the osteointegration on titanium alloy implants is proposed using the composite micro/nano-structures, which is meaningful in various regenerative medicine applications and implant fields.
Distribution of Lactoferrin Is Related with Dynamics of Neutrophils in Bacterial Infected Mice Intestine
Authors: Liang Li , Wang Zhen-Jie , Ye Guang , Tang Xue-You , Zhang Yuan-Yuan , Kong Jing-Xia , Du Hua-Hua
Published: April 2020

Lactoferrin (Lf) is a conserved iron-binding glycoprotein with antimicrobial activity, which is present in secretions that recover mucosal sites regarded as portals of invaded pathogens. Although numerous studies have focused on exogenous Lf, little is known about its expression of endogenous Lf upon bacterial infection. In this study, we investigated the distribution of Lf in mice intestine during Escherichia coli (E. coli) K88 infection. PCR and immunohistology staining showed that mRNA levels of Lf significantly increased in duodenum, ileum and colon, but extremely decreased in jejunum at 8 h and 24 h after infection. Meanwhile, endogenous Lf was mostly located in the lamina propria of intestine villi, while Lf receptor (LfR) was in the crypts. It suggested that endogenous Lf-LfR interaction might not be implicated in the antibacterial process. In addition, it was interesting to find that the infiltration of neutrophils into intestine tissues was changed similarly to Lf expression. It indicated that the variations of Lf expression were rather due to an equilibrium between the recruitment of neutrophils and degranulation of activated neutrophils. Thus, this new knowledge will pave the way to a more effective understanding of the role of Lf in intestinal mucosal immunity.
Synthesis of Pyrrolidine Monocyclic Analogues of Pochonicine and Its Stereoisomers: Pursuit of Simplified Structures and Potent β-N-Acetylhexosaminidase Inhibition
Authors: Yan Xin , Shimadate Yuna , Kato Atsushi , Li Yi-Xian , Jia Yue-Mei , Fleet George W. J. , Yu Chu-Yi
Published: April 2020

Ten pairs of pyrrolidine analogues of pochonicine and its stereoisomers have been synthesized from four enantiomeric pairs of polyhydroxylated cyclic nitrones. Among the ten N-acetylamino pyrrolidine analogues, only compounds with 2,5-dideoxy-2,5-imino-d-mannitol (DMDP) and pochonicine (1) configurations showed potent inhibition of β-N-acetylhexosaminidases (β-HexNAcases); while 1-amino analogues lost almost all their inhibitions towards the tested enzymes. The assay results reveal the importance of the N-acetylamino group and the possible right configurations of pyrrolidine ring required for this type of inhibitors.
Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics
Authors: Alonso Gerard , Chaparro Gustavo , Cartes Marcela , Müller Erich A. , Mejía Andrés
Published: April 2020

Interfacial properties such as interfacial profiles, surface activity, wetting transitions, and interfacial tensions along the three-phase line are described for a Type IIIa binary mixture. The methodological approach combines the square gradient theory coupled to the statistical associating fluid theory for Mie potentials of variable range, and coarse-grained molecular dynamics simulations using the same underlying potential. The water + n-hexane mixture at three-phase equilibrium is chosen as a benchmark test case. The results show that the use of the same molecular representation for both the theory and the simulations provides a complementary picture of the aforementioned mixture, with an excellent agreement between the molecular models and the available experimental data. Interfacial tension calculations are extended to temperatures where experimental data are not available. From these extrapolations, it is possible to infer a first order wetting transition at 347.2 K, where hexane starts to completely wet the water/vapor interface. Similarly, the upper critical end point is estimated at 486.3 K. Both results show a very good agreement to the available experimental information. The concentration profiles confirm the wetting behavior of n-hexane along with a strong positive surface activity that increases with temperature, contrasting the weak positive surface activity of water that decreases with temperature.
(Pyrrole-2,5-Diyl)-Bis(Nitronyl Nitroxide) and-Bis(Iminonitroxide): Specific Features of the Synthesis, Structure, and Magnetic Properties
Authors: Tretyakov Evgeny , Tkacheva Anastasia , Romanenko Galina , Bogomyakov Artem , Stass Dmitri , Maryasov Alexander , Zueva Ekaterina , Trofimov Boris , Ovcharenko Victor
Published: April 2020

In contrast to diradicals connected by alternant hydrocarbons, only a few studies have addressed diradicals connected by nonalternant hydrocarbons and their heteroatom derivatives. Here, the synthesis, structure, and magnetic properties of pyrrole-2,5-diyl–linked bis(nitronyl nitroxide) and bis(iminonitroxide) diradicals are described. The diradicals show characteristic electron spin resonance spectra in dilute glassy solutions, from which conclusions about the presence of distinct conformations, their symmetry, and interspin distance were made. X-ray diffraction analysis of the diradicals revealed that paramagnetic moieties lie in the plane of the pyrrole ring, because of the formation of an intramolecular hydrogen bond, ONO…H−N, with O…H distances of 2.15–2.23 Å. The N–O groups participating in the formation of H-bonds have greater bond lengths (~1.29 Å) as compared with nonparticipating groups (~1.27 Å). The nitronyl nitroxide and iminonitroxide diradicals showed an intramolecular antiferromagnetic interaction, with J = −77.3 and −22.2 cm−1, respectively (H = −2JS1⋅S2).
Clay Composites for Thermal Energy Storage: A Review
Authors: V. Voronin Denis , Ivanov Evgenii , Gushchin Pavel , Fakhrullin Rawil , Vinokurov Vladimir
Published: April 2020

The development of novel materials and approaches for effective energy consumption and the employment of renewable energy sources is one of the current trends in modern material science. With this respect, the number of researches is focused on the effective harvesting and storage of solar energy for various applications. Phase change materials (PCMs) are known to be able to store thermal energy of the sunlight due to adsorption and release of latent heat through reversible phase transitions. Therefore, PCMs are promising as functional additives to construction materials and paints for advanced thermoregulation in building and industry. However, bare PCMs have limited practical applications. Organic PCMs like paraffins suffer from material leakage when undergoing in a liquid state while inorganic ones like salt hydrates lack long-term stability after multiple phase transitions. To avoid this, the loading of PCMs in porous matrices are intensively studied along with the thermal properties of the resulted composites. The loading of PCMs in microcontainers of natural porous or layered clay materials appears as a simple and cost-effective method of encapsulation significantly improving the shape and cyclic stability of PCMs. Additionally, the inclusion of functional clay containers into construction materials allows for improving their mechanical and flame-retardant properties. This article summarizes the recent progress in the preparation of composites based on PCM-loaded clay microcontainers along with their future perspectives as functional additives in thermo-regulating materials.
Sex-Related Differences of the Effect of Lipoproteins and Apolipoproteins on 10-Year Cardiovascular Disease Risk; Insights from the ATTICA Study (2002–2012)
Authors: Kouvari Matina , Panagiotakos Demosthenes B. , Chrysohoou Christina , Georgousopoulou Ekavi N. , Tousoulis Dimitrios , Pitsavos Christos
Published: April 2020

The sex-specific effect of lipid-related biomarkers on 10-year first fatal/non fatal cardiovascular disease (CVD) incidence was evaluated. ATTICA study was conducted during 2001–2012. n = 1514 men and n = 1528 women (>18 years) from greater Athens area, Greece were recruited. Follow-up (2011–2012) was achieved in n = 2020 participants. Baseline lipid profile was measured. Overall CVD event was 15.5% (n = 317) (19.7% in men and 11.7% in women, p < 0.001). High density lipoprotein cholesterol (HDL-C) and triglycerides (TAG) were independently associated with CVD in women; per 10 mg/dL HDL-C increase, hazard ratio (HR) = 0.73, 95% confidence interval (95% CI) (0.53, 1.00); and per 10 mg/dL TAG increase, HR = 1.10, 95% CI (1.00, 1.21). Apolipoprotein A1 (ApoA1) (per 10 mg/dL increase, HR = 0.90, 95% CI (0.81, 0.99)) was inversely associated with CVD in women, while a positive association with apolipoprotein B100 (ApoB100) was observed only in men (per 10 mg/dL increase, HR = 1.10, 95% CI (1.00, 1.21)). Non-HDL-C was associated with CVD in the total sample (HR = 1.10, 95% CI (1.00, 1.21)) and in women (HR = 1.10, 95% CI (1.00, 1.21)); a steep increase in HR was observed for values >185 mg/dL in the total sample and in men, while in women, a raise in CVD risk was observed from lower values (>145 mg/dL). As for non-HDL-C/HDL-C and TC/HDL-C ratios, similar trends were observed. Beyond the common cholesterol-adjusted risk scores, reclassifying total CVD risk according to other lipid markers may contribute to early CVD prevention. Biomarkers such as HDL-C, non-HDL-C, and TAG should be more closely monitored in women.
Tumor Targeted Nanocarriers for Immunotherapy
Authors: Baeza Alejandro
Published: April 2020

The paramount discovery of passive accumulation of nanoparticles in tumoral tissues triggered the development of a wide number of different nanoparticles capable of transporting therapeutic agents to tumoral tissues in a controlled and selective way. These nanocarriers have been endowed with important capacities such as stimuli-responsive properties, targeting abilities, or the capacity to be monitored by imaging techniques. However, after decades of intense research efforts, only a few nanomedicines have reached the market. The reasons for this disappointing outcome are varied, from the high tumor-type dependence of enhanced permeation and retention (EPR) effect to the poor penetration capacity of nanocarriers within the cancerous tissue, among others. The rapid nanoparticle clearance by immune cells, considered another important barrier, which compromises the efficacy of nanomedicines, would become an important ally in the fight against cancer. In the last years, the fine-tuned ability of immune cells to recognize and engulf nanoparticles have been exploited to deliver immunoregulating agents to specific immune cell populations selectively. In this work, the recent advances carried out in the development of nanocarriers capable of operating with immune and tumoral cells in order to orchestrate an efficient antitumoral response will be presented. The combination of nanoparticles and immunotherapy would deliver powerful weapons to the clinicians that offer safer and more efficient antitumoral treatments for the patients.
New Chlorinated 2,5-Diketopiperazines from Marine-Derived Bacteria Isolated from Sediments of the Eastern Mediterranean Sea
Authors: Harizani Maria , Katsini Eleni , Georgantea Panagiota , Roussis Vassilios , Ioannou Efstathia
Published: April 2020

From the organic extracts of five bacterial strains isolated from marine sediments collected in the East Mediterranean Sea, three new (15, 16, 31) and twenty-nine previously reported (1–14, 17–30, 32) metabolites bearing the 2,5-diketopiperazine skeleton were isolated. The structures of the chlorinated compounds 15, 16, and 31 were elucidated by extensive analysis of their spectroscopic data (NMR, MS, UV, IR). Compounds 15 and 16 were evaluated for their antifungal activity against Candida albicans and Aspergillus niger but were proven inactive. The relevant literature is supplemented with complete NMR assignments and revisions for the 29 previously reported compounds.