bluuebunny/crossref_metadata_2025 huggingface dataset:
Workflow to Investigate Subtle Differences in Wine Volatile Metabolome Induced by Different Root Systems and Irrigation Regimes
Authors: Awale Mani , Liu Connie , Kwasniewski Misha T.
Published: October 2021

To allow for a broad survey of subtle metabolic shifts in wine caused by rootstock and irrigation, an integrated metabolomics-based workflow followed by quantitation was developed. This workflow was particularly useful when applied to a poorly studied red grape variety cv. Chambourcin. Allowing volatile metabolites that otherwise may have been missed with a targeted analysis to be included, this approach allowed deeper modeling of treatment differences which then could be used to identify important compounds. Wines produced on a per vine basis, over two years, were analyzed using SPME-GC-MS/MS. From the 382 and 221 features that differed significantly among rootstocks in 2017 and 2018, respectively, we tentatively identified 94 compounds by library search and retention index, with 22 confirmed and quantified using authentic standards. Own-rooted Chambourcin differed from other root systems for multiple volatile compounds with fewer differences among grafted vines. For example, the average concentration of β-Damascenone present in own-rooted vines (9.49 µg/L) was significantly lower in other rootstocks (8.59 µg/L), whereas mean Linalool was significantly higher in 1103P rootstock compared to own-rooted. β-Damascenone was higher in regulated deficit irrigation (RDI) than other treatments. The approach outlined not only was shown to be useful for scientific investigation, but also in creating a protocol for analysis that would ensure differences of interest to the industry are not missed.
Preparation of Bamboo-Based Hierarchical Porous Carbon Modulated by FeCl3 towards Efficient Copper Adsorption
Authors: Zhang Yixin , Qiu Guofeng , Wang Rumeng , Guo Yang , Guo Fanhui , Wu Jianjun
Published: October 2021

Using bamboo powder biochar as raw material, high-quality meso/microporous controlled hierarchical porous carbon was prepared—through the catalysis of Fe3+ ions loading, in addition to a chemical activation method—and then used to adsorb copper ions in an aqueous solution. The preparation process mainly included two steps: load-alkali leaching and chemical activation. The porosity characteristics (specific surface area and mesopore ratio) were controlled by changing the K2CO3 impregnation ratio, activation temperature, and Fe3+ ions loading during the activation process. Additionally, three FBPC samples with different pore structures and characteristics were studied for copper adsorption. The results indicate that the adsorption performance of the bamboo powder biochar FBPC material was greatly affected by the meso/micropore ratio. FBPC 2.5-900-2%, impregnated at a K2CO3: biochar ratio of 2.5 and a Fe3+: biochar mass ratio of 2%, and activated at 900 °C for 2 h in N2 atmosphere, has a very high specific surface area of 1996 m2 g−1 with a 58.1% mesoporous ratio. Moreover, it exhibits an excellent adsorption capacity of 256 mg g−1 and rapid adsorption kinetics for copper ions. The experimental results show that it is feasible to control the hierarchical pore structure of bamboo biochar-derived carbons as a high-performance adsorbent to remove copper ions from water.
Multifunctional Small Molecules as Potential Anti-Alzheimer’s Disease Agents
Authors: Bargagna Beatrice , Ciccone Lidia , Nencetti Susanna , Santos M. Amélia , Chaves Sílvia , Camodeca Caterina , Orlandini Elisabetta
Published: October 2021

Alzheimer’s disease (AD) is a severe multifactorial neurodegenerative disorder characterized by a progressive loss of neurons in the brain. Despite research efforts, the pathogenesis and mechanism of AD progression are not yet completely understood. There are only a few symptomatic drugs approved for the treatment of AD. The multifactorial character of AD suggests that it is important to develop molecules able to target the numerous pathological mechanisms associated with the disease. Thus, in the context of the worldwide recognized interest of multifunctional ligand therapy, we report herein the synthesis, characterization, physicochemical and biological evaluation of a set of five (1a–e) new ferulic acid-based hybrid compounds, namely feroyl-benzyloxyamidic derivatives enclosing different substituent groups, as potential anti-Alzheimer’s disease agents. These hybrids can keep both the radical scavenging activity and metal chelation capacity of the naturally occurring ferulic acid scaffold, presenting also good/mild capacity for inhibition of self-Aβ aggregation and fairly good inhibition of Cu-induced Aβ aggregation. The predicted pharmacokinetic properties point towards good absorption, comparable to known oral drugs.
Phragmites australis (Reed) as an Efficient, Eco-Friendly Adsorbent for Brackish Water Pre-Treatment in Reverse Osmosis: A Kinetic Study
Authors: El Shahawy Abeer , Ahmed Inas A. , Wagdy Rabab , Ragab Ahmed H. , Shalaby Nasser H.
Published: October 2021

A cost-effective adsorbent was prepared by carbonization of pre-treated Phragmites australis reed at 500 °C. Phragmites australis was characterized using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), and Brunauer–Emmett–Teller (BET) surface analyses. XRD of the as-prepared adsorbent exhibited a partially crystalline structure with a specific surface area of 211.6 m2/g and an average pore diameter of 4.2 nm. The biosorption potential of novel biosorbent Phragmites australis reed was investigated with a batch scale and continuous flow study. The study was conducted at different constraints to obtain optimum pH conditions, adsorbent dose, contact time, agitation speed, and initial TDS concentration. In order to analyze the properties of the procedure and determine the amount of sodium removal, Langmuir, Freundlich, and Dubinin–Radushkevich isotherms were tested. The optimal values of contact time, pH, and adsorbent dose were found to be 150 min, 4, and 10 g/L, respectively, with an agitation speed of 300 rpm at room temperature (27 °C). The three tested isotherms show that the adsorption of Na+ onto the prepared adsorbent is a hybrid process from physi- and chemisorption. For industrial application, the adsorbent was tested using the adsorbent column technique. Pseudo-first-order, pseudo-second-order, and diffusion models were connected, and it was discovered that the information fit best to the pseudo-second-arrange active model. According to the intraparticle diffusion model, the mechanism goes through four stages before reaching equilibrium. The periodicity test shows that the adsorption ability of Phragmites australis can be recovered by washing with 0.1 M HCl.
Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM
Authors: Huix-Rotllant Miquel
Published: October 2021

Thymine photochemistry is important for understanding DNA photodamage. In the gas phase, thymine undergoes a fast non-radiative decay from S2 to S1. In the S1 state, it gets trapped for several picoseconds until returning to the ground-state S0. Here, we explore the electrostatic effects of nanomeric droplets of methanol and water on the excited states of thymine. For this purpose, we develop and implement an electrostatic embedding TD-DFT/MM method based on a QM/MM coupling defined through electrostatic potential fitting charges. We show that both in methanol and water, the mechanism is similar to the gas phase. The solvent molecules participate in defining the branching plane of S0/S1 intersection and have a negligible effect on the S1/S2 intersection. Despite the wrong topology of the ground/excited state intersections, electrostatic embedding TD-DFT/MM allows for a fast exploration of the potential energy surfaces and a qualitative picture of the photophysics of thymine in solvent droplets.
Biginelli Reaction Mediated Synthesis of Antimicrobial Pyrimidine Derivatives and Their Therapeutic Properties
Authors: Marinescu Maria
Published: October 2021

Antimicrobial resistance was one of the top priorities for global public health before the start of the 2019 coronavirus pandemic (COVID-19). Moreover, in this changing medical landscape due to COVID-19, finding new organic structures with antimicrobial and antiviral properties is a priority in current research. The Biginelli synthesis that mediates the production of pyrimidine compounds has been intensively studied in recent decades, especially due to the therapeutic properties of the resulting compounds, such as calcium channel blockers, anticancer, antiviral, antimicrobial, anti-inflammatory or antioxidant compounds. In this review we aim to review the Biginelli syntheses reported recently in the literature that mediates the synthesis of antimicrobial compounds, the spectrum of their medicinal properties, and the structure–activity relationship in the studied compounds.
Rapid and Accurate Approach for Honeybee Pollen Analysis Using ED-XRF and FTIR Spectroscopy
Authors: Swiatly-Blaszkiewicz Agata , Pietkiewicz Dagmara , Matysiak Jan , Czech-Szczapa Barbara , Cichocka Katarzyna , Kupcewicz Bogumiła
Published: October 2021

Since honeybee pollen is considered a “perfectly complete food” and is characterized by many beneficial properties (anti-inflammatory, antioxidant, anti-bacterial, etc.), it has begun to be used for therapeutic purposes. Consequently, there is a high need to develop methods for controlling its composition. A thorough bee pollen analysis can be very informative regarding its safety for consumption, the variability of its composition, its biogeographical origin, or harvest date. Therefore, in this study, two reliable and non-destructive spectroscopy methods, i.e., ED-XRF and ATR–FTIR, are proposed as a fast approach to characterize bee pollen. The collected samples were derived from apiaries located in west-central Poland. Additionally, some commercially available samples were analyzed. The applied methodology was optimized and combined with sophisticated chemometric tools. Data derived from IR analyses were also subjected to two-dimensional correlation spectroscopy. The developed ED-XRF method allowed the reliable quantification of eight macro- and micro-nutrients, while organic components were characterized by IR spectroscopy. Principal component analysis, cluster analysis, and obtained synchronous and asynchronous maps allowed the study of component changes occurring dependently on the date and location of harvest. The proposed approach proved to be an excellent tool to monitor the variability of the inorganic and organic content of bee pollen.
The Reactive Sites of Methane Activation: A Comparison of IrC3+ with PtC3+
Authors: Liu Zizhuang , Wu Hechen , Li Wei , Wu Xiaonan
Published: October 2021

The activation reactions of methane mediated by metal carbide ions MC3+ (M = Ir and Pt) were comparatively studied at room temperature using the techniques of mass spectrometry in conjunction with theoretical calculations. MC3+ (M = Ir and Pt) ions reacted with CH4 at room temperature forming MC2H2+/C2H2 and MC4H2+/H2 as the major products for both systems. Besides that, PtC3+ could abstract a hydrogen atom from CH4 to generate PtC3H+/CH3, while IrC3+ could not. Quantum chemical calculations showed that the MC3+ (M = Ir and Pt) ions have a linear M-C-C-C structure. The first C–H activation took place on the Ir atom for IrC3+. The terminal carbon atom was the reactive site for the first C–H bond activation of PtC3+, which was beneficial to generate PtC3H+/CH3. The orbitals of the different metal influence the selection of the reactive sites for methane activation, which results in the different reaction channels. This study investigates the molecular-level mechanisms of the reactive sites of methane activation.
Domain Analysis and Motif Matcher (DAMM): A Program to Predict Selectivity Determinants in Monosiga brevicollis PDZ Domains Using Human PDZ Data
Authors: Wofford Haley A. , Myers-Dean Josh , Vogel Brandon A. , Alamo Kevin Alexander Estrada , Longshore-Neate Frederick A. , Jagodzinski Filip , Amacher Jeanine F.
Published: October 2021

Choanoflagellates are single-celled eukaryotes with complex signaling pathways. They are considered the closest non-metazoan ancestors to mammals and other metazoans and form multicellular-like states called rosettes. The choanoflagellate Monosiga brevicollis contains over 150 PDZ domains, an important peptide-binding domain in all three domains of life (Archaea, Bacteria, and Eukarya). Therefore, an understanding of PDZ domain signaling pathways in choanoflagellates may provide insight into the origins of multicellularity. PDZ domains recognize the C-terminus of target proteins and regulate signaling and trafficking pathways, as well as cellular adhesion. Here, we developed a computational software suite, Domain Analysis and Motif Matcher (DAMM), that analyzes peptide-binding cleft sequence identity as compared with human PDZ domains and that can be used in combination with literature searches of known human PDZ-interacting sequences to predict target specificity in choanoflagellate PDZ domains. We used this program, protein biochemistry, fluorescence polarization, and structural analyses to characterize the specificity of A9UPE9_MONBE, a M. brevicollis PDZ domain-containing protein with no homology to any metazoan protein, finding that its PDZ domain is most similar to those of the DLG family. We then identified two endogenous sequences that bind A9UPE9 PDZ with <100 μM affinity, a value commonly considered the threshold for cellular PDZ–peptide interactions. Taken together, this approach can be used to predict cellular targets of previously uncharacterized PDZ domains in choanoflagellates and other organisms. Our data contribute to investigations into choanoflagellate signaling and how it informs metazoan evolution.
New Methods for the Synthesis of Spirocyclic Cephalosporin Analogues
Authors: Zhao Alan , Horsfall Louise , Hulme Alison
Published: October 2021

Spiro compounds provide attractive targets in drug discovery due to their inherent three-dimensional structures, which enhance protein interactions, aid solubility and facilitate molecular modelling. However, synthetic methodology for the spiro-functionalisation of important classes of penicillin and cephalosporin β-lactam antibiotics is comparatively limited. We report a novel method for the generation of spiro-cephalosporin compounds through a Michael-type addition to the dihydrothiazine ring. Coupling of a range of catechols is achieved under mildly basic conditions (K2CO3, DMF), giving the stereoselective formation of spiro-cephalosporins (d.r. 14:1 to 8:1) in moderate to good yields (28−65%).
Enhanced Oxytetracycline Production by Streptomyces rimosus in Submerged Co-Cultures with Streptomyces noursei
Authors: Boruta Tomasz , Ścigaczewska Anna
Published: October 2021

In the present study, Streptomyces rimosus was confronted with Streptomyces noursei, Penicillium rubens, Aspergillus niger, Chaetomium globosum, or Mucor racemosus in two-species submerged co-cultures in shake flasks with the goal of evaluating the oxytetracycline production and morphological development. The co-culture of S. rimosus with S. noursei exhibited stimulation in oxytetracycline biosynthesis compared with the S. rimosus monoculture, whereas the presence of M. racemosus resulted in a delay in antibiotic production. Different strategies of initiating the “S. rimosus + S. noursei” co-cultures were tested. The improvement in terms of oxytetracycline titers was recorded in the cases where S. noursei was co-inoculated with S. rimosus in the form of spores. As the observed morphological changes were not unique to the co-culture involving S. noursei, there was no evidence that the improvement of oxytetracycline levels could be attributed mainly to morphology-related characteristics.
Common Factors of Alzheimer’s Disease and Rheumatoid Arthritis—Pathomechanism and Treatment
Authors: Trzeciak Paulina , Herbet Mariola , Dudka Jarosław
Published: October 2021

The accumulation of amyloid plaques, or misfolded fragments of proteins, leads to the development of a condition known as amyloidosis, which is clinically recognized as a systemic disease. Amyloidosis plays a special role in the pathogenesis of neurodegenerative diseases such as Alzheimer’s disease (AD), Parkinson’s disease, and rheumatoid arthritis (RA). The occurrence of amyloidosis correlates with the aging process of the organism, and since nowadays, old age is determined by the comfort of functioning and the elimination of unpleasant disease symptoms in the elderly, exposure to this subject is justified. In Alzheimer’s disease, amyloid plaques negatively affect glutaminergic and cholinergic transmission and loss of sympathetic protein, while in RA, amyloids stimulated by the activity of the immune system affect the degradation of the osteoarticular bond. The following monograph draws attention to the over-reactivity of the immune system in AD and RA, describes the functionality of the blood–brain barrier as an intermediary medium between RA and AD, and indicates the direction of research to date, focusing on determining the relationship and the cause–effect link between these disorders. The paper presents possible directions for the treatment of amyloidosis, with particular emphasis on innovative therapies.
Progress and Future Directions with Peptide-Drug Conjugates for Targeted Cancer Therapy
Authors: Lindberg Jakob , Nilvebrant Johan , Nygren Per-Åke , Lehmann Fredrik
Published: October 2021

We review drug conjugates combining a tumor-selective moiety with a cytotoxic agent as cancer treatments. Currently, antibody-drug conjugates (ADCs) are the most common drug conjugates used clinically as cancer treatments. While providing both efficacy and favorable tolerability, ADCs have limitations due to their size and complexity. Peptides as tumor-targeting carriers in peptide-drug conjugates (PDCs) offer a number of benefits. Melphalan flufenamide (melflufen) is a highly lipophilic PDC that takes a novel approach by utilizing increased aminopeptidase activity to selectively increase the release and concentration of cytotoxic alkylating agents inside tumor cells. The only other PDC approved currently for clinical use is 177Lu-dotatate, a targeted form of radiotherapy combining a somatostatin analog with a radionuclide. It is approved as a treatment for gastroenteropancreatic neuroendocrine tumors. Results with other PDCs combining synthetic analogs of natural peptide ligands with cytotoxic agents have been mixed. The field of drug conjugates as drug delivery systems for the treatment of cancer continues to advance with the application of new technologies. Melflufen provides a paradigm for rational PDC design, with a targeted mechanism of action and the potential for deepening responses to treatment, maintaining remissions, and eradicating therapy-resistant stem cells.
Sintered and 3D-Printed Bulks of MgB2-Based Materials with Antimicrobial Properties
Authors: Badica Petre , Batalu Nicolae Dan , Chifiriuc Mariana Carmen , Burdusel Mihail , Grigoroscuta Mihai Alexandru , Aldica Gheorghe Virgil , Pasuk Iuliana , Kuncser Andrei , Popa Marcela , Agostino Angelo , Operti Lorenza , Padhi Santanu Kumar , Bonino Valentina , Truccato Marco
Published: October 2021

Pristine high-density bulk disks of MgB2 with added hexagonal BN (10 wt.%) were prepared using spark plasma sintering. The BN-added samples are machinable by chipping them into desired geometries. Complex shapes of different sizes can also be obtained by the 3D printing of polylactic acid filaments embedded with MgB2 powder particles (10 wt.%). Our present work aims to assess antimicrobial activity quantified as viable cells (CFU/mL) vs. time of sintered and 3D-printed materials. In vitro antimicrobial tests were performed against the bacterial strains Escherichia coli ATCC 25922, Pseudomonas aeruginosa ATCC 27853, Staphylococcus aureus ATCC 25923, Enterococcus faecium DSM 13590, and Enterococcus faecalis ATCC 29212; and the yeast strain Candida parapsilosis ATCC 22019. The antimicrobial effects were found to depend on the tested samples and microbes, with E. faecium being the most resistant and E. coli the most susceptible.
Cyclodextrin Polymers as Delivery Systems for Targeted Anti-Cancer Chemotherapy
Authors: Bognanni Noemi , Viale Maurizio , Distefano Alessia , Tosto Rita , Bertola Nadia , Loiacono Fabrizio , Ponassi Marco , Spinelli Domenico , Pappalardo Giuseppe , Vecchio Graziella
Published: October 2021

In the few last years, nanosystems have emerged as a potential therapeutic approach to improve the efficacy and selectivity of many drugs. Cyclodextrins (CyDs) and their nanoparticles have been widely investigated as drug delivery systems. The covalent functionalization of CyD polymer nanoparticles with targeting molecules can improve the therapeutic potential of this family of nanosystems. In this study, we investigated cross-linked γ- and β-cyclodextrin polymers as carriers for doxorubicin (ox) and oxaliplatin (Oxa). We also functionalized γ-CyD polymer bearing COOH functionalities with arginine-glycine-aspartic or arginine moieties for targeting the integrin receptors of cancer cells. We tested the Dox and Oxa anti-proliferative activity in the presence of the precursor polymer with COOH functionalities and its derivatives in A549 (lung, carcinoma) and HepG2 (liver, carcinoma) cell lines. We found that CyD polymers can significantly improve the antiproliferative activity of Dox in HepG2 cell lines only, whereas the cytotoxic activity of Oxa resulted as enhanced in both cell lines. The peptide or amino acid functionalized CyD polymers, loaded with Dox, did not show any additional effect compared to the precursor polymer. Finally, studies of Dox uptake showed that the higher antiproliferative activity of complexes correlates with the higher accumulation of Dox inside the cells. The results show that CyD polymers could be used as carriers for repositioning classical anticancer drugs such as Dox or Oxa to increase their antitumor activity.
Synthesis and Pharmacological Evaluation of Novel 2,3,4,5-tetrahydro[1,3]diazepino[1,2-a]benzimidazole Derivatives as Promising Anxiolytic and Analgesic Agents
Authors: Maltsev Dmitriy V. , Spasov Alexander A. , Vassiliev Pavel M. , Skripka Maria O. , Miroshnikov Mikhail V. , Kochetkov Andrey N. , Eliseeva Nataliya V. , Lifanova Yuliya V. , Kuzmenko Tatyana A. , Divaeva Lyudmila N. , Morkovnik Anatolii S.
Published: October 2021

A number of novel 2,3,4,5-tetrahydro[1,3]diazepino[1,2-a]benzimidazole derivatives 2 were obtained by alkylation mainly in the 1H-tautomeric form of 2,3,4,5-tetrahydro[1,3]diazepino[1,2-a]benzimidazole or its 8,9-dimethyl-substituted analog 4-chlorobenzyl bromide, 4-chloroacetic acid fluoroanilide, and 4-tert-butylphenacyl bromide in neutral medium. Compounds 3 were cyclized and synthesized earlier with 11-phenacyl-substituted diazepino[1,2-a]benzimidazoles upon heating in conc. HBr. The chemical structures of the compounds were clarified by using the 1H Nuclear Magnetic Resonance Spectroscopy (1H-NMR) technique. Anxiolytic properties were evaluated using the elevated plus maze (EPM) and open field (OF) tests. The analgesic effect of compounds was estimated with the tail flick (TF) and hot plate (HP) methods. Besides, possible the influence of the test compounds on motor activities of the animals was examined by the Grid, Wire, and Rotarod tests. Compounds 2d and 3b were the most active due to their prominent analgesic and anxiolytic potentials, respectively. The results of the performed in silico analysis showed that the high anxiolytic activity of compound 3b is explained by the combination of a pronounced interaction mainly with the benzodiazepine site of the GABAA receptor with a prominent interaction with both the specific and allosteric sites of the 5-HT2A receptor.
Reconstructing Reliable Powder Patterns from Spikelets (Q)CPMG NMR Spectra: Simplification of UWNMR Crystallography Analysis
Authors: Mahun Andrii , Abbrent Sabina , Czernek Jiri , Rohlicek Jan , Macková Hana , Ning Weihua , Konefał Rafał , Brus Jiří , Kobera Libor
Published: October 2021

Spikelets NMR spectra are very popular as they enable the shortening of experimental time and give the possibility to obtain required NMR parameters for nuclei with ultrawide NMR patterns. Unfortunately, these resulted ssNMR spectra cannot be fitted directly in common software. For this reason, we developed UWNMRSpectralShape (USS) software which transforms spikelets NMR patterns into single continuous lines. Subsequently, these reconstructed spectral envelopes of the (Q)CPMG spikelets patterns can be loaded into common NMR software and automatically fitted, independently of experimental settings. This allows the quadrupole and chemical shift parameters to be accurately determined. Moreover, it makes fitting of spikelets NMR spectra exact, fast and straightforward.
Laccase-Catalyzed Oxidation of Allylbenzene Derivatives: Towards a Green Equivalent of Ozonolysis
Authors: Lecourt Mathilde , Chietera Giorgiana , Blerot Bernard , Antoniotti Sylvain
Published: October 2021

Laccase-based biocatalytic reactions have been tested with and without mediators and optimized in the oxidation of allylbenzene derivatives, such as methyl eugenol taken as a model substrate. The reaction primarily consisted in the hydroxylation of the propenyl side chain, either upon isomerization of the double bond or not. Two pathways were then observed; oxidation of both allylic alcohol intermediates could either lead to the corresponding α,β-unsaturated carbonyl compound, or the corresponding benzaldehyde derivative by oxidative cleavage. Such a process constitutes a green equivalent of ozonolysis or other dangerous or waste-generating oxidation reactions. The conversion rate was sensitive to the substitution patterns of the benzenic ring and subsequent electronic effects.
Microparticles vs. Macroparticles as Curcumin Delivery Vehicles: Structural Studies and Cytotoxic Effect in Human Adenocarcinoma Cell Line (LoVo)
Authors: Wezgowiec Joanna , Tsirigotis-Maniecka Marta , Saczko Jolanta , Wieckiewicz Mieszko , Wilk Kazimiera A.
Published: October 2021

This study aimed to characterize the hydrogel micro- and macro-particles designed to deliver curcumin to human colon cancer cells (LoVo). Six series of vehicles based on sodium alginate (micro- and macro-particles, uncoated, coated with chitosan or gelatin) were synthesized. The uncoated microparticles were fabricated using an emulsion-based technique and the uncoated macroparticles with an extrusion technique, with both coupled with ionotropic gelation. The surface morphology of the particles was examined with scanning electron microscopy and the average size was measured. The encapsulation efficiency, moisture content, and swelling index were calculated. The release of curcumin from the particles was studied in an experiment simulating the conditions of the stomach, intestine, and colon. To evaluate the anticancer properties of such targeted drug delivery systems, the cytotoxicity of both curcumin-loaded and unloaded carriers to human colon cancer cells was assessed. The microparticles encapsulated much less of the payload than the macroparticles and released their content in a more prolonged manner. The unloaded carriers were not cytotoxic to LoVo cells, while the curcumin-loaded vehicles impaired their viability—more significantly after incubation with microparticles compared to macroparticles. Gelatin-coated or uncoated microparticles were the most promising carriers but their potential anticancer activity requires further thorough investigation.
l-Arginine Improves Solubility and ANTI SARS-CoV-2 Mpro Activity of Rutin but Not the Antiviral Activity in Cells
Authors: Sancineto Luca , Ostacolo Carmine , Ortega-Alarcon David , Jimenez-Alesanco Ana , Ceballos-Laita Laura , Vega Sonia , Abian Olga , Velazquez-Campoy Adrian , Moretti Silvia , Dabrowska Agnieszka , Botwina Pawel , Synowiec Aleksandra , Kula-Pacurar Anna , Pyrc Krzysztof , Iraci Nunzio , Santi Claudio
Published: October 2021

The COVID-19 pandemic outbreak prompts an urgent need for efficient therapeutics, and repurposing of known drugs has been extensively used in an attempt to get to anti-SARS-CoV-2 agents in the shortest possible time. The glycoside rutin shows manifold pharmacological activities and, despite its use being limited by its poor solubility in water, it is the active principle of many pharmaceutical preparations. We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine. Tests of the rutin/l-arginine mixture in a cellular model of SARS-CoV-2 infection highlighted that the mixture still suffers from unfavorable pharmacokinetic properties, but nonetheless, the results of this study suggest that rutin might be a good starting point for hit optimization.
Changes in the Folate Content and Fatty Acid Profile in Fermented Milk Produced with Different Starter Cultures during Storage
Authors: Czarnowska-Kujawska Marta , Paszczyk Beata
Published: October 2021

The application of bacterial cultures in food fermentation is a novel strategy to increase the “natural” levels of bioactive compounds. The unique ability of lactic acid bacteria (LAB) to produce folate, B vitamins, and conjugated linolenic acid cis9trans11 C18:2 (CLA) during cold storage up to 21 days was studied. Although some species of LAB can produce folates and other important nutrients, little is known about the production ability of yogurt starter cultures. Pasteurized milk samples were inoculated with four different combinations of commercially available yogurt vaccines, including starter cultures of Bifidobacterium bifidum. Both the type of vaccine and the time of storage at 8 °C had a significant effect on the folate and CLA contents in the tested fermented milks. The highest folate content (105.4 µg/kg) was found in fresh fermented milk inoculated with Lactobacillus delbrueckii, Streptococcus thermophilus, and Bifidobacterium bifidum. Only the mix of Lactobacillus delbrueckii subsp. bulgaricus, Streptococcus thermophilus, and Bifidobacterium bifidum showed potential (59% increase) to synthesize folate during seven days of storage. A significant increase in the content of CLA, when compared to fresh fermented milk, was observed during cold storage for up to 21 days in products enriched with Bifidobacterium bifidum.
Preparation of Hop Estrogen-Active Material for Production of Food Supplements
Authors: Karabín Marcel , Haimannová Tereza , Fialová Kristýna , Jelínek Lukáš , Dostálek Pavel
Published: October 2021

In recent years, the interest in the health-promoting effects of hop prenylflavonoids, especially its estrogenic effects, has grown. Unfortunately, one of the most potent phytoestrogens identified so far, 8-prenylnaringenin, is only a minor component of hops, so its isolation from hop materials for the production of estrogenically active food supplements has proved to be problematic. The aim of this study was to optimize the conditions (e.g., temperature, the length of the process and the amount of the catalyst) to produce 8-prenylnaringenin-rich material by the magnesium oxide-catalyzed thermal isomerization of desmethylxanthohumol. Under these optimized conditions, the yield of 8-prenylnaringenin was 29 mg per 100 gDW of product, corresponding to a >70% increase in its content relative to the starting material. This process may be applied in the production of functional foods or food supplements rich in 8-prenylnaringenin, which may then be utilized in therapeutic agents to help alleviate the symptoms of menopausal disorders.
Natural Polyphenols Inhibit the Dimerization of the SARS-CoV-2 Main Protease: The Case of Fortunellin and Its Structural Analogs
Authors: Panagiotopoulos Athanasios A. , Karakasiliotis Ioannis , Kotzampasi Danai-Maria , Dimitriou Marios , Sourvinos George , Kampa Marilena , Pirintsos Stergios , Castanas Elias , Daskalakis Vangelis
Published: October 2021

3CL-Pro is the SARS-CoV-2 main protease (MPro). It acts as a homodimer to cleave the large polyprotein 1ab transcript into proteins that are necessary for viral growth and replication. 3CL-Pro has been one of the most studied SARS-CoV-2 proteins and a main target of therapeutics. A number of drug candidates have been reported, including natural products. Here, we employ elaborate computational methods to explore the dimerization of the 3CL-Pro protein, and we formulate a computational context to identify potential inhibitors of this process. We report that fortunellin (acacetin 7-O-neohesperidoside), a natural flavonoid O-glycoside, and its structural analogs are potent inhibitors of 3CL-Pro dimerization, inhibiting viral plaque formation in vitro. We thus propose a novel basis for the search of pharmaceuticals as well as dietary supplements in the fight against SARS-CoV-2 and COVID-19.
Human-Robot Interaction in Groups: Methodological and Research Practices
Authors: Oliveira Raquel , Arriaga Patrícia , Paiva Ana
Published: October 2021

Understanding the behavioral dynamics that underline human-robot interactions in groups remains one of the core challenges in social robotics research. However, despite a growing interest in this topic, there is still a lack of established and validated measures that allow researchers to analyze human-robot interactions in group scenarios; and very few that have been developed and tested specifically for research conducted in-the-wild. This is a problem because it hinders the development of general models of human-robot interaction, and makes the comprehension of the inner workings of the relational dynamics between humans and robots, in group contexts, significantly more difficult. In this paper, we aim to provide a reflection on the current state of research on human-robot interaction in small groups, as well as to outline directions for future research with an emphasis on methodological and transversal issues.
Engineered Nanomaterials Suppress the Soft Rot Disease (Rhizopus stolonifer) and Slow Down the Loss of Nutrient in Sweet Potato
Authors: Pang Lin-Jiang , Adeel Muhammed , Shakoor Noman , Guo Ke-Rui , Ma Dai-Fu , Ahmad Muhammad Arslan , Lu Guo-Quan , Zhao Mei-Hui , Li Sheng-E , Rui Yu-Kui
Published: October 2021

About 45% of the world’s fruit and vegetables are wasted, resulting in postharvest losses and contributing to economic losses ranging from $10 billion to $100 billion worldwide. Soft rot disease caused by Rhizopus stolonifer leads to postharvest storage losses of sweet potatoes. Nanoscience stands as a new tool in our arsenal against these mounting challenges that will restrict efforts to achieve and maintain global food security. In this study, three nanomaterials (NMs) namely C60, CuO, and TiO2 were evaluated for their potential application in the restriction of Rhizopus soft rot disease in two cultivars of sweet potato (Y25, J26). CuO NM exhibited a better antifungal effect than C60 and TiO2 NMs. The contents of three important hormones, indolepropionic acid (IPA), gibberellic acid 3 (GA-3), and indole-3-acetic acid (IAA) in the infected J26 sweet potato treated with 50 mg/L CuO NM were significantly higher than those of the control by 14.5%, 10.8%, and 24.1%. CuO and C60 NMs promoted antioxidants in both cultivars of sweet potato. Overall, CuO NM at 50 mg/L exhibited the best antifungal properties, followed by TiO2 NM and C60 NM, and these results were further confirmed through scanning electron microscope (SEM) analysis. The use of CuO NMs as an antifungal agent in the prevention of Rhizopus stolonifer infections in sweet potatoes could greatly reduce postharvest storage and delivery losses.
Phytoproduct, Arabic Gum and Opophytum forsskalii Seeds for Bio-Fabrication of Silver Nanoparticles: Antimicrobial and Cytotoxic Capabilities
Authors: Aabed Kawther , Mohammed Afrah E.
Published: October 2021

The application of biological materials in synthesizing nanoparticles has become significant issue in nanotechnology. This research was designed to assess biogenic silver nanoparticles (AgNPs) fabricated using two aqueous extracts of Acacia arabica (Arabic Gum) (A-AgNPs) and Opophytum forsskalii (Samh) seed (O-AgNPs), which were used as reducing and capping agents in the NPs development, respectively. The current study is considered as the first report for AgNP preparation using Opophytum forsskalii extract. The dynamic light scattering, transmission electron microscopy, and scanning electron microscopy were employed to analyze the size and morphology of the biogenic AgNPs. Fourier transform infrared (FTIR) spectroscopy and chromatography/mass spectrometry (GC-MS) techniques were used to identify the possible phyto-components of plant extracts. The phyto-fabricated NPs were assessed for their antibacterial activity and also when combined with some antibiotics against Staphylococcus aureus (Gram-positive) and Pseudomonas aeruginosa and Escherichia coli (Gram-negative) and their anticandidal ability against Candida albicans using an agar well diffusion test. Furthermore, cytotoxicity against LoVo cancer cell lines was studied. The results demonstrated the capability of the investigated plant extracts to change Ag+ ions into spherical AgNPs with average size diameters of 91 nm for the prepared O-AgNPs and 75 nm for A-AgNPs. The phyto-fabricated AgNPs presented substantial antimicrobial capabilities with a zone diameter in the range of 10–29.3 mm. Synergistic effects against all tested strains were observed when the antibiotic and phyto-fabricated AgNPs were combined and assessed. The IC50 of the fabricated O-AgNPs against LoVo cancer cell lines was 28.32 μg/mL. Ten and four chemical components were identified in Acacia arabica (Arabic Gum) and Opophytum forsskalii seed extracts, respectively, by GC-MS that are expected as NPs reducing and capping agents. Current results could lead to options for further research, such as investigating the internal mechanism of AgNPs in bacteria, Candida spp., and LoVo cancer cell lines as well as identifying specific molecules with a substantial impact as metal-reducing agents and biological activities.
The Effect of Liquid Phase Concentration on the Setting Time and Compressive Strength of Hydroxyapatite/Bioglass Composite Cement
Authors: Ebrahimi Shamsi , Stephen Sipaut Coswald
Published: October 2021

Composite scaffolds of hydroxyapatite (HAp) nanoparticles and bioactive glass (BG) have been applied as appropriate materials for bone tissue engineering. In this study, hydroxyapatite/bioglass cement in different ratios was successfully fabricated. To prepare HAp and HAp/BG cement, synthesized HAp and HAp/BG powder were mixed in several ratios, using different concentrations of sodium hydrogen phosphate (SP) and water as the liquid phase. The liquid to powder ratio used was 0.4 mL/g. The results showed that setting time increased with BG content in the composite. The results also showed that with the addition of bioglass to the HAp structure, the density decreased and the porosity increased. It was also found that after immersion in simulated body fluid (SBF) solution, the compressive strength of the HAp and HAp/BG cements increased with BG concentration up to 30 wt.%. SEM results showed the formation of an apatite layer in all selected samples after immersion in SBF solution. At 30 wt.% BG, greater nucleation and growth of the apatite layer were observed, resulting in higher bioactivity than pure HAp and HAp/BG in other ratios.
Nanoscale Zero-Valent Iron Modified by Bentonite with Enhanced Cr(VI) Removal Efficiency, Improved Mobility, and Reduced Toxicity
Authors: Ye Jien , Luo Yating , Sun Jiacong , Shi Jiyan
Published: October 2021

The aggregation of nanoscale zero-valent iron (nZVI) particles and their limited transport ability in environmental media hinder their application in environmental remediation. In this study, the Cr(VI) removal efficiency, transport performance, and toxicity of nZVI and bentonite-modified nZVI (B-nZVI) were investigated. Compared with nZVI, B-nZVI improved the removal efficiency of Cr(VI) by 10%, and also significantly increased the transport in quartz sand and soil. Increasing the flow rate can enhance the transport of nZVI and B-nZVI in the quartz sand columns. The transport of the two materials in different soils was negatively correlated with the clay composition. Besides, modification of nZVI by bentonite could reduce toxicity to luminous bacteria (Photobacterium phosphereum T3) and ryegrass (Lolium perenne L.). Compared with Fe-EDTA, the transfer factors of nZVI and B-nZVI were 65.0% and 66.4% lower, respectively. This indicated that although iron nanoparticles accumulated in the roots of ryegrass, they were difficult to be transported to the shoots. The results of this study indicate that B-nZVI has a strong application potential in in situ environmental remediation.
Simple Self-Assembly Strategy of Nanospheres on 3D Substrate and Its Application for Enhanced Textured Silicon Solar Cell
Authors: Su Dan , Lv Lei , Yang Yi , Zhou Huan-Li , Iqbal Sami , Zhang Tong
Published: October 2021

Nanomaterials and nanostructures provide new opportunities to achieve high-performance optical and optoelectronic devices. Three-dimensional (3D) surfaces commonly exist in those devices (such as light-trapping structures or intrinsic grains), and here, we propose requests for nanoscale control over nanostructures on 3D substrates. In this paper, a simple self-assembly strategy of nanospheres for 3D substrates is demonstrated, featuring controllable density (from sparse to close-packed) and controllable layer (from a monolayer to multi-layers). Taking the assembly of wavelength-scale SiO2 nanospheres as an example, it has been found that textured 3D substrate promotes close-packed SiO2 spheres compared to the planar substrate. Distribution density and layers of SiO2 coating can be well controlled by tuning the assembly time and repeating the assembly process. With such a versatile strategy, the enhancement effects of SiO2 coating on textured silicon solar cells were systematically examined by varying assembly conditions. It was found that the close-packed SiO2 monolayer yielded a maximum relative efficiency enhancement of 9.35%. Combining simulation and macro/micro optical measurements, we attributed the enhancement to the nanosphere-induced concentration and anti-reflection of incident light. The proposed self-assembly strategy provides a facile and cost-effective approach for engineering nanomaterials at 3D interfaces.
Resveratrol-Loaded Levan Nanoparticles Produced by Electrohydrodynamic Atomization Technique
Authors: Cinan Ezgi , Cesur Sumeyye , Erginer Haskoylu Merve , Gunduz Oguzhan , Toksoy Oner Ebru
Published: October 2021

Considering the significant advances in nanostructured systems in various biomedical applications and the escalating need for levan-based nanoparticles as delivery systems, this study aimed to fabricate levan nanoparticles by the electrohydrodynamic atomization (EHDA) technique. The hydrolyzed derivative of levan polysaccharide from Halomonas smyrnensis halophilic bacteria, hydrolyzed Halomonas levan (hHL), was used. Nanoparticles were obtained by optimizing the EHDA parameters and then they were characterized in terms of morphology, molecular interactions, drug release and cell culture studies. The optimized hHL and resveratrol (RS)-loaded hHL nanoparticles were monodisperse and had smooth surfaces. The particle diameter size of hHL nanoparticles was 82.06 ± 15.33 nm. Additionally, release of RS from the fabricated hHL nanoparticles at different pH conditions were found to follow the first-order release model and hHL with higher RS loading showed a more gradual release. In vitro biocompatibility assay with human dermal fibroblast cell lines was performed and cell behavior on coated surfaces was observed. Nanoparticles were found to be safe for healthy cells. Consequently, the fabricated hHL-based nanoparticle system may have potential use in drug delivery systems for wound healing and tissue engineering applications and surfaces could be coated with these electrosprayed particles to improve cellular interaction.
Enhanced Photocatalytic Antibacterial Properties of TiO2 Nanospheres with Rutile/Anatase Heterophase Junctions and the Archival Paper Protection Application
Authors: Qin Yingying , Wang Xinyu , Qiu Pengyuan , Tian Jian
Published: October 2021

TiO2 has been generally studied for photocatalytic sterilization, but its antibacterial activities are limited. Herein, TiO2 nanospheres with rutile/anatase heterophase junctions are prepared by a wet chemical/annealing method. The large BET surface area and pore size are beneficial for the absorption of bacteria. The rutile/anatase heterojunctions narrow the bandgap, which enhances light absorption. The rutile/anatase heterojunctions also efficiently promote the photogenerated carriers’ separation, finally producing a high yield of radical oxygen species, such as •O2− and •OH, to sterilize bacteria. As a consequence, the obtained TiO2 nanospheres with rutile/anatase heterojunctions present an improved antibacterial performance against E. coli (98%) within 3 h of simulated solar light irradiation, exceeding that of TiO2 nanospheres without annealing (amorphous) and TiO2 nanospheres annealing at 350 and 550 °C (pure anatase). Furthermore, we design a photocatalytic antibacterial spray to protect the file paper. Our study reveals that the TiO2 nanospheres with rutile/anatase heterojunctions are a potential candidate for maintaining the durability of paper in the process of archival protection.
Multifunctional Composite Coatings Based on Photoactive Metal-Oxide Nanopowders (MgO/TiO2) in Hydrophobic Polymer Matrix for Stone Heritage Conservation
Authors: Fruth Victor , Todan Ligia , Codrea Cosmin Iulian , Poenaru Iuliana , Petrescu Simona , Aricov Ludmila , Ciobanu Madalina , Jecu Luiza , Ion Rodica Mariana , Predoana Luminita
Published: October 2021

Multifunctional composite coatings composed of metal oxide nanoparticles dispersed in polymer matrices are an advanced solution to solve the problem of stone heritage deterioration. Their innovative design is meant to be stable, durable, transparent, easy to apply and remove, non-toxic, hydrophobic, and permeable. Coating formulations for the protection of buildings and monuments have been intensively researched lately. Such formulations are based on multifunctional composite coatings incorporating metal oxides. The present work aims to combine the hydrophobic properties of sodium polyacrylate (NaPAC16) with the antimicrobial effectiveness, with promising antimicrobial results even in the absence of light, and good compatibility of MgO (a safe to use, low cost and environmentally friendly material) and TiO2 (with antibacterial and antifungal properties), in order to develop coatings for stone materials protection. MgO (pure phase periclase) and TiO2 (pure phase anatase) nanopowders were prepared through sol–gel method, specifically routes. Aqueous dispersions of hydrophobically modified polymer (NaPAC16, polyacrylic acid sodium salt) and MgO/TiO2 nanopowders were deposited through layer-by-layer dip coating technique on glass slides and through immersion on stone fragments closely resembling the mosaic stone from the fourth century AD Roman Mosaic Edifice, from Constanta, Romania. The oxide nanopowders were characterized by: Thermal analysis (TG/DTA), scanning electron microscopy (SEM), X-ray diffraction (XRD), BET specific surface area and porosity, and UV–Vis spectroscopy for band gap determination. An aqueous dispersion of modified polyacrylate polymer and oxide nanopowders was deposited on different substrates (glass slides, red bricks, gypsum mortars). Film hydrophobicity was verified by contact angle measurements. The colour parameters were evaluated. Photocatalytic and antimicrobial activity of the powders and composite coatings were tested.