bluuebunny/crossref_metadata_2025 huggingface dataset:
Numerical Simulation and Experimental Verification of Electric–Acoustic Conversion Property of Tangentially Polarized Thin Cylindrical Transducer
Authors: Fa Lin , Kong Lianlian , Gong Hong , Li Chuanwei , Li Lili , Guo Tuo , Bai Jurong , Zhao Meishan
Published: November 2021

In solving piezoelectric equations of motion, we established an electric–acoustic equivalent circuit of tangentially polarized thin cylindrical transducers and derived analytical expressions of the electric-acoustic response from the harmonic driving-voltage excitation. To experimentally verify the findings, we manufactured a parallel electric-acoustic transmission network for transducers excited by multifrequency driving signals. We found that the tangentially polarized thin cylindrical transducers achieved a much higher electric-acoustic conversion efficiency than the radially polarized thin cylindrical transducers. The electric-acoustic impulse response of the transducers consisted of a direct-current damping with lower-frequency components, a damping oscillation with higher-frequency elements, and a higher resonant frequency of the transducer over its center frequency. The characteristics of radiated acoustic signals included contributions from the geometrical shape and size of the transducer, the physical parameters of piezoelectric material, the type of driving-voltage signals, and the polarization mode of the transducers. In comparison, our theoretical predictions are in good agreement with experimental observations. It is plausible that using the tangentially polarized thin cylindrical transducers as sensors in the acoustic-logging tool may significantly improve the signal-to-noise ratio of the measured acoustic-logging signals.
Accumulation of Tetrahymena pyriformis on Interfaces
Authors: Okuyama Kohei , Nishigami Yukinori , Ohmura Takuya , Ichikawa Masatoshi
Published: November 2021

The behavior of ciliates has been studied for many years through environmental biology and the ethology of microorganisms, and recent hydrodynamic studies of microswimmers have greatly advanced our understanding of the behavioral dynamics at the single-cell level. However, the association between single-cell dynamics captured by microscopic observation and pattern dynamics obtained by macroscopic observation is not always obvious. Hence, to bridge the gap between the two, there is a need for experimental results on swarming dynamics at the mesoscopic scale. In this study, we investigated the spatial population dynamics of the ciliate, Tetrahymena pyriformis, based on quantitative data analysis. We combined the image processing of 3D micrographs and machine learning to obtain the positional data of individual cells of T. pyriformis and examined their statistical properties based on spatio-temporal data. According to the 3D spatial distribution of cells and their temporal evolution, cells accumulated both on the solid wall at the bottom surface and underneath the air–liquid interface at the top. Furthermore, we quantitatively clarified the difference in accumulation levels between the bulk and the interface by creating a simple behavioral model that incorporated quantitative accumulation coefficients in its solution. The accumulation coefficients can be compared under different conditions and between different species.
Microfluidic Systems for Cancer Diagnosis and Applications
Authors: Akgönüllü Semra , Bakhshpour Monireh , Pişkin Ayşe Kevser , Denizli Adil
Published: November 2021

Microfluidic devices have led to novel biological advances through the improvement of micro systems that can mimic and measure. Microsystems easily handle sub-microliter volumes, obviously with guidance presumably through laminated fluid flows. Microfluidic systems have production methods that do not need expert engineering, away from a centralized laboratory, and can implement basic and point of care analysis, and this has attracted attention to their widespread dissemination and adaptation to specific biological issues. The general use of microfluidic tools in clinical settings can be seen in pregnancy tests and diabetic control, but recently microfluidic platforms have become a key novel technology for cancer diagnostics. Cancer is a heterogeneous group of diseases that needs a multimodal paradigm to diagnose, manage, and treat. Using advanced technologies can enable this, providing better diagnosis and treatment for cancer patients. Microfluidic tools have evolved as a promising tool in the field of cancer such as detection of a single cancer cell, liquid biopsy, drug screening modeling angiogenesis, and metastasis detection. This review summarizes the need for the low-abundant blood and serum cancer diagnosis with microfluidic tools and the progress that has been followed to develop integrated microfluidic platforms for this application in the last few years.
Dynamic Structure of Yeast Septin by Fast Fluctuation-Enhanced Structured Illumination Microscopy
Authors: Yao Longfang , Zhang Li , Chen Liwen , Gong Xingyu , Zhong Jiahui , Wang Baoju , Fei Yiyan , Mi Lan , Ma Jiong
Published: November 2021

When Saccharomyces cerevisiae divides, a structure composed of different septin proteins arranged according to a certain rule is formed at the cell division site. The structure undergoes multiple remodeling stages during the cell cycle, thus guiding the yeast cells to complete the entire division process. Although the higher-order structure of septins can be determined using electron microscopy, the septin’s dynamic processes are poorly understood because of limitations in living cell super-resolution imaging technology. Herein, we describe a high lateral resolution and temporal resolution technique, known as fast fluctuation-enhanced structured illumination microscopy (fFE-SIM), which more than doubles the SIM resolution at a frame rate of 38 Hz in living cells. This allows a highly dynamic and sparse septin structure to be observed in Saccharomyces cerevisiae.
Development of Various Leishmania (Sauroleishmania) tarentolae Strains in Three Phlebotomus Species
Authors: Ticha Lucie , Kykalova Barbora , Sadlova Jovana , Gramiccia Marina , Gradoni Luigi , Volf Petr
Published: November 2021

Leishmania (Sauroleishmania) tarentolae is transmitted by reptile-biting sand flies of the genus Sergentomyia, but the role of Phlebotomus sand flies in circulation of this parasite is unknown. Here, we compared the development of L. (S.) tarentolae strains in three Phlebotomus species: P. papatasi, P. sergenti, and P. perniciosus. Laboratory-bred sand flies were membrane-fed on blood with parasite suspension and dissected on days 1 and 7 post blood meal. Parasites were measured on Giemsa-stained gut smears and five morphological forms were distinguished. In all parasite-vector combinations, promastigotes were found in Malpighian tubules, often in high numbers, which suggests that this tissue is a typical location for L. (S.) tarentolae development in sand flies. All three studied strains colonized the hindgut, but also migrated anteriorly to both parts of the midgut and colonized the stomodeal valve. Significant differences were demonstrated between sand fly species: highest infection rates, high parasite loads, and the most frequent anterior migration with colonization of the stomodeal valve were found in P. perniciosus, while all these parameters were lowest in P. sergenti. In conclusion, the peripylarian type of development was demonstrated for three L. (S.) tarentolae strains in three Phlebotomus sand flies. We suggest paying more attention to Phlebotomus species, particularly P. perniciosus and P. papatasi, as potential secondary vectors of Sauroleishmania.
Editorial for the Special Issue “Parasitic Diseases from Wild Animals with Emphasis on Zoonotic Infections”
Authors: Gómez-Muñoz María Teresa
Published: November 2021

The present Editorial intends to briefly describe the findings published in the Special Issue, “Parasitic diseases from wild animals with an emphasis on zoonotic infections”. Prevalence data or diagnostic techniques were the focus of several zoonotic parasites transmitted from wildlife, including the protozoa Toxoplasma, Cryptosporidium, Giardia, Blastocystis and Leishmania, and the helminths Echinococcus and Anisakis.
Pathogenicity and Volatile Nematicidal Metabolites from Duddingtonia flagrans against Meloidogyne incognita
Authors: Mei Xiaoyu , Wang Xin , Li Guohong
Published: November 2021

Plant parasitic nematodes, especially parasitic root-knot nematodes, are one of the most destructive plant pathogens worldwide. The control of plant root-knot nematodes is extremely challenging. Duddingtonia flagrans is a type of nematode-trapping fungi (NTF), which produces three-dimensional adhesive networks to trap nematodes. In this study, the pathogenicity and volatile organic compounds (VOCs) of the NTF D. flagrans against the plant root-knot nematode, Meloidogyne incognita, were investigated. The predatory process of D. flagrans trapping M. incognita was observed using scanning electron microscopy. Gas chromatography-mass spectrometry analysis of the VOCs from D. flagrans led to the identification of 52 metabolites, of which 11 main compounds were tested individually for their activity against M. incognita. Three compounds, cyclohexanamine, cyclohexanone, and cyclohexanol, were toxic to M. incognita. Furthermore, these three VOCs inhibited egg hatching of M. incognita. Cyclohexanamine showed the highest nematicidal activity, which can cause 97.93% mortality of M. incognita at 8.71 µM within 12 h. The number of hatched juveniles per egg mass after 3 days was just 8.44 when treated with 26.14 µM cyclohexanamine. This study is the first to demonstrate the nematicidal activity of VOCs produced by D. flagrans against M. incognita, which indicates that D. flagrans has the potential to biocontrol plant root-knot nematodes.
Single-Cell Technologies to Study Phenotypic Heterogeneity and Bacterial Persisters
Authors: Hare Patricia J. , LaGree Travis J. , Byrd Brandon A. , DeMarco Angela M. , Mok Wendy W. K.
Published: November 2021

Antibiotic persistence is a phenomenon in which rare cells of a clonal bacterial population can survive antibiotic doses that kill their kin, even though the entire population is genetically susceptible. With antibiotic treatment failure on the rise, there is growing interest in understanding the molecular mechanisms underlying bacterial phenotypic heterogeneity and antibiotic persistence. However, elucidating these rare cell states can be technically challenging. The advent of single-cell techniques has enabled us to observe and quantitatively investigate individual cells in complex, phenotypically heterogeneous populations. In this review, we will discuss current technologies for studying persister phenotypes, including fluorescent tags and biosensors used to elucidate cellular processes; advances in flow cytometry, mass spectrometry, Raman spectroscopy, and microfluidics that contribute high-throughput and high-content information; and next-generation sequencing for powerful insights into genetic and transcriptomic programs. We will further discuss existing knowledge gaps, cutting-edge technologies that can address them, and how advances in single-cell microbiology can potentially improve infectious disease treatment outcomes.
Huperzine A and Its Neuroprotective Molecular Signaling in Alzheimer’s Disease
Authors: Friedli María Jesús , Inestrosa Nibaldo C.
Published: November 2021

Huperzine A (HupA), an alkaloid found in the club moss Huperzia serrata, has been used for centuries in Chinese folk medicine to treat dementia. The effects of this alkaloid have been attributed to its ability to inhibit the cholinergic enzyme acetylcholinesterase (AChE), acting as an acetylcholinesterase inhibitor (AChEI). The biological functions of HupA have been studied both in vitro and in vivo, and its role in neuroprotection appears to be a good therapeutic candidate for Alzheimer´s disease (AD). Here, we summarize the neuroprotective effects of HupA on AD, with an emphasis on its interactions with different molecular signaling avenues, such as the Wnt signaling, the pre- and post-synaptic region mechanisms (synaptotagmin, neuroligins), the amyloid precursor protein (APP) processing, the amyloid-β peptide (Aβ) accumulation, and mitochondrial protection. Our goal is to provide an integrated overview of the molecular mechanisms through which HupA affects AD.
Metal Nanoparticles for Photodynamic Therapy: A Potential Treatment for Breast Cancer
Authors: Shang Liang , Zhou Xinglu , Zhang Jiarui , Shi Yujie , Zhong Lei
Published: November 2021

Breast cancer (BC) is the most common malignant tumor in women worldwide, which seriously threatens women’s physical and mental health. In recent years, photodynamic therapy (PDT) has shown significant advantages in cancer treatment. PDT involves activating photosensitizers with appropriate wavelengths of light, producing transient levels of reactive oxygen species (ROS). Compared with free photosensitizers, the use of nanoparticles in PDT shows great advantages in terms of solubility, early degradation, and biodistribution, as well as more effective intercellular penetration and targeted cancer cell uptake. Under the current circumstances, researchers have made promising efforts to develop nanocarrier photosensitizers. Reasonably designed photosensitizer (PS) nanoparticles can be achieved through non-covalent (self-aggregation, interfacial deposition, interfacial polymerization or core-shell embedding and physical adsorption) or covalent (chemical immobilization or coupling) processes and accumulate in certain tumors through passive and/or active targeting. These PS loading methods provide chemical and physical stability to the PS payload. Among nanoparticles, metal nanoparticles have the advantages of high stability, adjustable size, optical properties, and easy surface functionalization, making them more biocompatible in biological applications. In this review, we summarize the current development and application status of photodynamic therapy for breast cancer, especially the latest developments in the application of metal nanocarriers in breast cancer PDT, and highlight some of the recent synergistic therapies, hopefully providing an accessible overview of the current knowledge that may act as a basis for new ideas or systematic evaluations of already promising results.
Structural Diversity of Di-Metalized Arginine Evidenced by Infrared Multiple Photon Dissociation (IRMPD) Spectroscopy in the Gas Phase
Authors: Feng Ruxia , Xu Yicheng , Kong Xianglei
Published: November 2021

Although metal cations are prevalent in biological media, the species of multi-metal cationized biomolecules have received little attention so far. Studying these complexes in isolated state is important, since it provides intrinsic information about the interaction among them on the molecular level. Our investigation here demonstrates the unexpected structural diversity of such species generated by a matrix-assisted laser desorption ionization (MALDI) source in the gas phase. The photodissociation spectroscopic and theoretical study reflects that the co-existing isomers of [Arg+Rb+K−H]+ can have energies ≥95 kJ/mol higher than that of the most stable one. While the result can be rationalized by the great isomerization energy barrier due to the coordination, it strongly reminds us to pay more attention to their structural diversities for multi-metalized fundamental biological molecules, especially for the ones with the ubiquitous alkali metal ions.
Identification of C21 Steroidal Glycosides from Gymnema sylvestre (Retz.) and Evaluation of Their Glucose Uptake Activities
Authors: Liu Meiyu , Zhou Tongxi , Zhang Jinyan , Liao Guangfeng , Lu Rumei , Yang Xinzhou
Published: November 2021

Gymnema sylvestre (Retz.) Schult is a multi-purpose traditional medicine that has long been used for the treatment of various diseases. To discover the potential bioactive composition of G. sylvestre, a chemical investigation was thus performed. In this research, four new C21 steroidal glycosides sylvepregosides A-D (1–4) were isolated along with four known compounds, gymnepregoside H (5), deacetylkidjoladinin (6), gymnepregoside G (7) and gymnepregoside I (8), from the ethyl acetate fraction of G. sylvestre. The structures of the new compounds were established by extensive 1D and 2D nuclear magnetic resonance (NMR) spectra with mass spectroscopy data. Compounds 1–6 promoted glucose uptake by the range of 1.10- to 2.37-fold, respectively. Compound 1 showed the most potent glucose uptake, with 1.37-fold enhancement. Further study showed that compounds 1 and 5 could promote GLUT-4 fusion with the plasma membrane in L6 cells. The result attained in this study indicated that the separation and characterization of these compounds play an important role in the research and development of new anti-diabetic drugs and pharmaceutical industry.
Size and Structure of Empty and Filled Nanocontainer Based on Peptide Dendrimer with Histidine Spacers at Different pH
Authors: Bezrodnyi Valeriy V. , Mikhtaniuk Sofia E. , Shavykin Oleg V. , Neelov Igor M. , Sheveleva Nadezhda N. , Markelov Denis A.
Published: November 2021

Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines.
Hepatoprotective Constituents of Total Dibenzocyclooctadiene Lignans from Schisandra chinensis Based on the Spectrum-Effect Relationship
Authors: Deng Lu-Lu , Xie Xu-Dong , Li Jiang , Wang Dao-Ping , Hao Xiao-Jiang , Chen Gang , Mu Shu-Zhen
Published: November 2021

To scientifically clarify the hepatoprotective constituents of Fructus Schizandrae chinensis, eleven batches samples of total dibenzocyclooctadiene lignans (TDL) from Schisandra chinensis were prepared by using the optimum extraction technique. Characteristic high-performance liquid chromatography (HPLC) chromatograms were obtained through HPLC analysis technology, and the hepatoprotective effects of the eleven batches of TDL were evaluated by MTT assay. Based on the chemical and biological activity results, the spectrum-effect relationship between the characteristic HPLC fingerprints and the hepatoprotective effect of TDL was established using Minitab 16.0 data analysis software. On the basis of the spectrum-effect relationship, thirteen compounds (1–13) were obtained from the TDL by chemical natural product chemical separation and purification technology, and their structures were identified on the basis of the spectral data and the literature. Based on these compounds, thirteen common peaks among the thirty-three chromatographic peaks in the above HPLC fingerprints were identified. Our findings showed that some components, including, schisandrin B (2), schisandrin A (3), and schisandrol B (7) had significant roles in promoting hepatoprotective activity. Preliminary verification of the spectrum-effect relationship of TDL from S. chinensis was carried out, and the results confirmed that the activity of a composite of these three key components in optimal ratios was better than that of any individual compound, which potentially confirmed the reliability of the spectrum-effect relationship and the synergistic effects of traditional Chinese medicine.
Deep Membrane Proteome Profiling Reveals Overexpression of Prostate-Specific Membrane Antigen (PSMA) in High-Risk Human Paraganglioma and Pheochromocytoma, Suggesting New Theranostic Opportunity
Authors: Vit Ondrej , Patel Mayank , Musil Zdenek , Hartmann Igor , Frysak Zdenek , Miettinen Markku , Pacak Karel , Petrak Jiri
Published: November 2021

Pheochromocytomas and paragangliomas (PPGLs) are rare neuroendocrine tumors arising from chromaffin cells of adrenal medulla or sympathetic or parasympathetic paraganglia, respectively. To identify new therapeutic targets, we performed a detailed membrane-focused proteomic analysis of five human paraganglioma (PGL) samples. Using the Pitchfork strategy, which combines specific enrichments of glycopeptides, hydrophobic transmembrane segments, and non-glycosylated extra-membrane peptides, we identified over 1800 integral membrane proteins (IMPs). We found 45 “tumor enriched” proteins, i.e., proteins identified in all five PGLs but not found in control chromaffin tissue. Among them, 18 IMPs were predicted to be localized on the cell surface, a preferred drug targeting site, including prostate-specific membrane antigen (PSMA), a well-established target for nuclear imaging and therapy of advanced prostate cancer. Using specific antibodies, we verified PSMA expression in 22 well-characterized human PPGL samples. Compared to control chromaffin tissue, PSMA was markedly overexpressed in high-risk PPGLs belonging to the established Cluster 1, which is characterized by worse clinical outcomes, pseudohypoxia, multiplicity, recurrence, and metastasis, specifically including SDHB, VHL, and EPAS1 mutations. Using immunohistochemistry, we localized PSMA expression to tumor vasculature. Our study provides the first direct evidence of PSMA overexpression in PPGLs which could translate to therapeutic and diagnostic applications of anti-PSMA radio-conjugates in high-risk PPGLs.
Pulse Duration Dependent Asymmetry in Molecular Transmembrane Transport Due to Electroporation in H9c2 Rat Cardiac Myoblast Cells In Vitro
Authors: Batista Napotnik Tina , Miklavčič Damijan
Published: November 2021

Electroporation (EP) is one of the successful physical methods for intracellular drug delivery, which temporarily permeabilizes plasma membrane by exposing cells to electric pulses. Orientation of cells in electric field is important for electroporation and, consequently, for transport of molecules through permeabilized plasma membrane. Uptake of molecules after electroporation are the greatest at poles of cells facing electrodes and is often asymmetrical. However, asymmetry reported was inconsistent and inconclusive—in different reports it was either preferentially anodal or cathodal. We investigated the asymmetry of polar uptake of calcium ions after electroporation with electric pulses of different durations, as the orientation of elongated cells affects electroporation to a different extent when using electric pulses of different durations in the range of 100 ns to 100 µs. The results show that with 1, 10, and 100 µs pulses, the uptake of calcium ions is greater at the pole closer to the cathode than at the pole closer to the anode. With shorter 100 ns pulses, the asymmetry is not observed. A different extent of electroporation at different parts of elongated cells, such as muscle or cardiac cells, may have an impact on electroporation-based treatments such as drug delivery, pulse-field ablation, and gene electrotransfection.
Activation and Identification of a Griseusin Cluster in Streptomyces sp. CA-256286 by Employing Transcriptional Regulators and Multi-Omics Methods
Authors: Beck Charlotte , Gren Tetiana , Ortiz-López Francisco Javier , Jørgensen Tue Sparholt , Carretero-Molina Daniel , Martín Serrano Jesús , Tormo José R. , Oves-Costales Daniel , Kontou Eftychia E. , Mohite Omkar S. , Mingyar Erik , Stegmann Evi , Genilloud Olga , Weber Tilmann
Published: November 2021

Streptomyces are well-known producers of a range of different secondary metabolites, including antibiotics and other bioactive compounds. Recently, it has been demonstrated that “silent” biosynthetic gene clusters (BGCs) can be activated by heterologously expressing transcriptional regulators from other BGCs. Here, we have activated a silent BGC in Streptomyces sp. CA-256286 by overexpression of a set of SARP family transcriptional regulators. The structure of the produced compound was elucidated by NMR and found to be an N-acetyl cysteine adduct of the pyranonaphtoquinone polyketide 3′-O-α-d-forosaminyl-(+)-griseusin A. Employing a combination of multi-omics and metabolic engineering techniques, we identified the responsible BGC. These methods include genome mining, proteomics and transcriptomics analyses, in combination with CRISPR induced gene inactivations and expression of the BGC in a heterologous host strain. This work demonstrates an easy-to-implement workflow of how silent BGCs can be activated, followed by the identification and characterization of the produced compound, the responsible BGC, and hints of its biosynthetic pathway.
In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies
Authors: Alesawy Mohamed S. , Elkaeed Eslam B. , Alsfouk Aisha A. , Metwaly Ahmed M. , Eissa Ibrahim H.
Published: November 2021

Papain-like protease is an essential enzyme in the proteolytic processing required for the replication of SARS-CoV-2. Accordingly, such an enzyme is an important target for the development of anti-SARS-CoV-2 agents which may reduce the mortality associated with outbreaks of SARS-CoV-2. A set of 69 semi-synthesized molecules that exhibited the structural features of SARS-CoV-2 papain-like protease inhibitors (PLPI) were docked against the coronavirus papain-like protease (PLpro) enzyme (PDB ID: (4OW0). Docking studies showed that derivatives 34 and 58 were better than the co-crystallized ligand while derivatives 17, 28, 31, 40, 41, 43, 47, 54, and 65 exhibited good binding modes and binding free energies. The pharmacokinetic profiling study was conducted according to the four principles of the Lipinski rules and excluded derivative 31. Furthermore, ADMET and toxicity studies showed that derivatives 28, 34, and 47 have the potential to be drugs and have been demonstrated as safe when assessed via seven toxicity models. Finally, comparing the molecular orbital energies and the molecular electrostatic potential maps of 28, 34, and 47 against the co-crystallized ligand in a DFT study indicated that 28 is the most promising candidate to interact with the target receptor (PLpro).
Iridal-Type Triterpenoids Displaying Human Neutrophil Elastase Inhibition and Anti-Inflammatory Effects from Belamcanda chinensis
Authors: Kim Jeong Ho , Ban Yeong Jun , Baiseitova Aizhamal , Nyiramana Marie Merci , Kang Sang Soo , Kang Dawon , Park Ki Hun
Published: November 2021

The aim of this study is to explore anti-inflammatory phytochemicals from B. chinensis based on the inhibition of pro-inflammatory enzyme, human neutrophil elastase (HNE) and anti-inflammatory activities in lipopolysaccharide (LPS)-stimulated RAW264.7 macrophage. Three stereoisomers of iridal-type triterpenoids (1–3) were isolated from the roots of B. chinensis and their stereochemistries were completely identified by NOESY spectra. These compounds were confirmed as reversible noncompetitive inhibitors against HNE with IC50 values of 6.8–27.0 µM. The binding affinity experiment proved that iridal-type triterpenoids had only a single binding site to the HNE enzyme. Among them, isoiridogermanal (1) and iridobelamal A (2) displayed significant anti-inflammatory effects by suppressing the expressions of pro-inflammatory cytokines, such as iNOS, IL-1β, and TNF-α through the NF-κB pathway in LPS-stimulated RAW264.7 cells. This is the first report that iridal-type triterpenoids are considered responsible phytochemicals for anti-inflammatory effects of B. chinensis.
Hazelnut Shells as Source of Active Ingredients: Extracts Preparation and Characterization
Authors: Di Michele Alessandro , Pagano Cinzia , Allegrini Agnese , Blasi Francesca , Cossignani Lina , Raimo Enrico Di , Faieta Marco , Oliva Eleonora , Pittia Paola , Primavilla Sara , Sergi Manuel , Vicino Camilla , Ricci Maurizio , Schirone Bartolomeo , Perioli Luana
Published: November 2021

Hazelnut shells represent a waste material (about 42% of the total biomass) deriving from hazelnut harvest. These are mainly used as a heating source; however, they represent an interesting source of polyphenols useful in health field. The impact on phenolic profile and concentrations of hazelnut shell extracts obtained by three extraction methods (maceration, ultrasonic bath, and high-power ultrasonic), as well as temperature, extraction time, and preventive maceration, was studied. The prepared extracts were characterized in terms of chemical composition, antioxidant and antimicrobial activities. Eighteen different phenolic compounds were identified and quantified by chemical analysis and gallic acid was the most abundant in all the extracts analyzed. Other relevant compounds were chlorogenic acid, protocatechuic acid and catechin. Preventive maceration had a positive effect on the extraction of different types of compounds regardless of the method performed. Application of the high-power ultrasonic method had different effects, either positive or negative, depending on the type of compound and extraction time. All the prepared extracts showed antioxidant activity especially those prepared by maceration, and many of them were able to inhibit the growth of both B. subtilis and B. cereus.
Phenylalanine Butyramide Is a New Cosmetic Ingredient with Soothing and Anti-Reddening Potential
Authors: di Lorenzo Ritamaria , Bernardi Antonietta , Grumetto Lucia , Sacchi Antonia , Avagliano Carmen , Coppola Serena , de Giovanni di Santa Severina Anna Fiorenza , Bruno Cristina , Paparo Lorella , Laneri Sonia , Dini Irene
Published: November 2021

Human skin is colonized by diverse commensal microbes, making up the skin microbiota (SM), contributing to skin integrity and homeostasis. Many of the beneficial effects aroused by the SM are exerted by microbial metabolites such as short-chain fatty acids (SCFAs), including butyric acid. The SCFAs can be used in cosmetic formulations against skin diseases to protect SM by preserving and/or restoring their natural balance. Unpleasant sensorial properties and unfavorable physico-chemical properties of butyrate strongly limit its cosmetic use. In contrast, some butyrate derivatives, including phenylalanine butyramide (C13H18N2O2, FBA), a solid form of butyric acid, are odorless while retaining the pharmacokinetic properties and safety profile of butyric acid. This study assessed the FBA’s permeation across the skin and its soothing and anti-reddening potential to estimate its cosmetic application. The dosage method used to estimate FBA’s levels was validated to be sure of analytical results. The FBA diffusion tests were estimated in vitro using a Franz-type vertical diffusion cell. The soothing action was evaluated in vivo by Colorimeter CL400, measuring the erythema index. The results suggest that the FBA represents an innovative way to exploit the benefits of butyric acid in the cosmetic fields since it cannot reach the bloodstream, is odorless, and has a significative soothing action (decrease the erythema index −15.7% after 30′, and −17.8% after 60′).
A Comparative Study of the Lipophilicity of Metformin and Phenformin
Authors: Dołowy Małgorzata , Jampilek Josef , Bober-Majnusz Katarzyna
Published: November 2021

The results presented in this paper confirm the beneficial role of an easy-to-use and low-cost thin-layer chromatography (TLC) technique for describing the retention behavior and the experimental lipophilicity parameter of two biguanide derivatives, metformin and phenformin, in both normal-phase (NP) and reversed-phase (RP) TLC systems. The retention parameters (RF, RM) obtained under different chromatographic conditions, i.e., various stationary and mobile phases in the NP-TLC and RP-TLC systems, were used to determine the lipophilicity parameter (RMW) of metformin and phenformin. This study confirms the poor lipophilicity of both metformin and phenformin. It can be stated that the optimization of chromatographic conditions, i.e., the kind of stationary phase and the composition of mobile phase, was needed to obtain the reliable value of the chromatographic lipophilicity parameter (RMW) in this study. The fewer differences in the RMW values of both biguanide derivatives were ensured by the RP-TLC system composed of RP2, RP18, and RP18W plates and the mixture composed of methanol, propan-1-ol, and acetonitrile as an organic modifier compared to the NP-TLC analysis. The new calculation procedures for logP of drugs based on topological indices 0χν, 0χ, 1χν, M, and Mν may be a certain alternative to other algorithms as well as the TLC procedure performed under optimized chromatographic conditions. The knowledge of different lipophilicity parameters of the studied biguanides can be useful in the future design of novel and more therapeutically effective metformin and phenformin formulations for antidiabetic and possible anticancer treatment. Moreover, the topological indices presented in this work may be further used in the QSAR study of the examined biguanides.
Application of the Swimming Pool Backwash Water Recovery System with the Use of Filter Tubes
Authors: Studziński Waldemar , Poćwiardowski Wojciech , Osińska Weronika
Published: November 2021

During the operation of swimming pools, large losses of water from the backwash of swimming pool filters are observed. This water is often discharged into sewers or used to sprinkle sports grounds. The aim of the research was to design and build an installation for purification and recovery of backwash water (BWW). It consists of flocculation, pre-filtration, and ultrafiltration based on filter tubes and ozone disinfection. Backwash water treatment installation contributes to purification and improvement of water quality. The effectiveness of the removal of microbial contamination with the use of the system was over 99%. The high efficiency of removing physicochemical impurities was also achieved. Water turbidity was reduced from 96.9 NTU to 0.13 NTU. After using the system, the oxidability of water decreased from 6.26 mg O2∙dm−3 to 0.4 mg O2∙dm−3. When using the system, a reduction of total organic carbon by 80% was also noticed. After the treatment process, water meets the strict criteria and can be returned to the pool system of water as fresh water with parameters of supply water—directly to the overflow tank. It has been shown that up to 96% of water can be recovered with the technology. The cost comparison showed annual savings of over EUR 9000.
ACD/Structure Elucidator: 20 Years in the History of Development
Authors: Elyashberg Mikhail , Williams Antony
Published: November 2021

The first methods associated with the Computer-Assisted Structure Elucidation (CASE) of small molecules were published over fifty years ago when spectroscopy and computer science were both in their infancy. The incredible leaps in both areas of technology could not have been envisaged at that time, but both have enabled CASE expert systems to achieve performance levels that in their present state can outperform many scientists in terms of speed to solution. The computer-assisted analysis of enormous matrices of data exemplified 1D and 2D high-resolution NMR spectroscopy datasets can easily solve what just a few years ago would have been deemed to be complex structures. While not a panacea, the application of such tools can provide support to even the most skilled spectroscopist. By this point the structures of a great number of molecular skeletons, including hundreds of complex natural products, have been elucidated using such programs. At this juncture, the expert system ACD/Structure Elucidator is likely the most advanced CASE system available and, being a commercial software product, is installed and used in many organizations. This article will provide an overview of the research and development required to pursue the lofty goals set almost two decades ago to facilitate highly automated approaches to solving complex structures from analytical spectroscopy data, using NMR as the primary data-type.
Modern Carbon–Based Materials for Adsorptive Removal of Organic and Inorganic Pollutants from Water and Wastewater
Authors: Isaeva Vera I. , Vedenyapina Marina D. , Kurmysheva Alexandra Yu. , Weichgrebe Dirk , Nair Rahul Ramesh , Nguyen Ngoc Phuong Thanh , Kustov Leonid M.
Published: November 2021

Currently, a serious threat for living organisms and human life in particular, is water contamination with persistent organic and inorganic pollutants. To date, several techniques have been adopted to remove/treat organics and toxic contaminants. Adsorption is one of the most effective and economical methods for this purpose. Generally, porous materials are considered as appropriate adsorbents for water purification. Conventional adsorbents such as activated carbons have a limited possibility of surface modification (texture and functionality), and their adsorption capacity is difficult to control. Therefore, despite the significant progress achieved in the development of the systems for water remediation, there is still a need for novel adsorptive materials with tunable functional characteristics. This review addresses the new trends in the development of new adsorbent materials. Herein, modern carbon-based materials, such as graphene, oxidized carbon, carbon nanotubes, biomass-derived carbonaceous matrices—biochars as well as their composites with metal-organic frameworks (MOFs) and MOF-derived highly-ordered carbons are considered as advanced adsorbents for removal of hazardous organics from drinking water, process water, and leachate. The review is focused on the preparation and modification of these next-generation carbon-based adsorbents and analysis of their adsorption performance including possible adsorption mechanisms. Simultaneously, some weak points of modern carbon-based adsorbents are analyzed as well as the routes to conquer them. For instance, for removal of large quantities of pollutants, the combination of adsorption and other methods, like sedimentation may be recommended. A number of efficient strategies for further enhancing the adsorption performance of the carbon-based adsorbents, in particular, integrating approaches and further rational functionalization, including composing these adsorbents (of two or even three types) can be recommended. The cost reduction and efficient regeneration must also be in the focus of future research endeavors. The targeted optimization of the discussed carbon-based adsorbents associated with detailed studies of the adsorption process, especially, for multicomponent adsorbate solution, will pave a bright avenue for efficient water remediation.
Erratum: Hussain et al. Increased Crystallization of CuTCNQ in Water/DMSO Bisolvent for Enhanced Redox Catalysis. Nanomaterials 2021, 11, 954
Authors: Hussain Zakir , Nafady Ayman , Anderson Samuel R. , Al-Enizi Abdullah M. , Alothman Asma A. , Ramanathan Rajesh , Bansal Vipul
Published: November 2021

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Electrochemical and Fluorescent Properties of Crown Ether Functionalized Graphene Quantum Dots for Potassium and Sodium Ions Detection
Authors: Iannazzo Daniela , Espro Claudia , Ferlazzo Angelo , Celesti Consuelo , Branca Caterina , Neri Giovanni
Published: November 2021

The concentration of sodium and potassium ions in biological fluids, such as blood, urine and sweat, is indicative of several basic body function conditions. Therefore, the development of simple methods able to detect these alkaline ions is of outmost importance. In this study, we explored the electrochemical and optical properties of graphene quantum dots (GQDs) combined with the selective chelating ability of the crown ethers 15-crown-5 and 18-crown-6, with the final aim to propose novel composites for the effective detection of these ions. The results obtained comparing the performances of the single GQDs and crown ethers with those of the GQDs-15-crown-5 and GQDs-18-crown-6 composites, have demonstrated the superior properties of these latter. Electrochemical investigation showed that the GQDs based composites can be exploited for the potentiometric detection of Na+ and K+ ions, but selectivity still remains a concern. The nanocomposites showed the characteristic fluorescence emissions of GQDs and crown ethers. The GQDs-18-crown-6 composite exhibited ratiometric fluorescence emission behavior with the variation of K+ concentration, demonstrating its promising properties for the development of a selective fluorescent method for potassium determination.
Flexible Tellurium-Based Electrode for High-Performance Lithium-Tellurium Battery
Authors: Li Yan , Zhang Ye
Published: November 2021

Low-dimensional nanomaterials have attracted considerable attention for next-generation flexible energy devices owing to their excellent electrochemical properties and superior flexibility. Herein, uniform Tellurium nanotubes (Te NTs) were prepared through a facile hydrothermal method, and then a flexible and freestanding electrode was fabricated with Te NTs as active materials and a small amount of nanofibrillated celluloses (NFCs) as a flexible matrix through a vacuum filtration method without adding extra conductive carbon or a binder. The resulting Te-based electrode exhibits a high volumetric capacity of 1512 mAh cm−3 at 200 mA g−1, and delivers admirable cyclic stability (capacity retention of 104% over 300 cycles) and excellent rate performance (833 mAh cm−3 at 1000 mA g−1), which benefits from the unique structure and intrinsically superior conductivity of Te NTs. After bending 50 times, the Te-based electrode delivers a desirable volumetric capacity of 1117 mAh cm−3, and remains 93% of initial capacity after 100 cycles. The results imply that the Te-based electrode exhibits excellent electrochemical properties and superior flexibility simultaneously, which can serve as a potential candidate for the flexible lithium batteries.
Comparative Study between Traditional and Nano Calcium Phosphate Fertilizers on Growth and Production of Snap Bean (Phaseolus vulgaris L.) Plants
Authors: El-Ghany Mona F. Abd , El-Kherbawy Mohamady I. , Abdel-Aal Youssef A. , El-Dek Samaa I. , Abd El-Baky Tarek
Published: November 2021

Recently, nanofertilizers are being tested as a new technology, either for soil or foliar applications, to improve food production and with a reduced environmental impact. Nano calcium phosphate (NCaP) was successfully synthesized, characterized and applied in this study. A pot experiment was carried out in two successive seasons in 2016 and 2017 on (Phaseolus vulgaris L.) plants to obtain the best phosphorus treatments. The results were applied in a field experiment during the 2018–2019 season. Single superphosphate (SSP) at 30 and 60 kg P2O5 fed−1 and NCaP at 10%, 20% and 30% from the recommended dose were applied to the soil. Foliar application involved both monoammonium phosphate (MAP) at one rate of 2.5 g L−1 and NCaP at 5% and 10% from the MAP rate. The results of all experiments showed that NCaP significantly increased the shoot and root dry weights, the nutrient content in the shoot and root, the yield components, the nutrient concentration and crude protein percentage in pods of the snap bean plants compared with traditional P. The greatest increase was obtained from a 20% NCaP soil application in combination with a 5% NCaP foliar application. The present study recommends using NCaP as an alternative source of P to mitigate the negative effects of traditional sources.
Facile Synthesis, Characterization, Photocatalytic Activity, and Cytotoxicity of Ag-Doped MgO Nanoparticles
Authors: Alaizeri ZabnAllah M. , Alhadlaq Hisham A. , Aldawood Saad , Akhtar Mohd Javed , Amer Mabrook S. , Ahamed Maqusood
Published: November 2021

Due to unique physicochemical properties, magnesium oxide nanoparticles (MgO NPs) have shown great potential for various applications, including biomedical and environmental remediation. Moreover, the physiochemical properties of MgO NPs can be tailored by metal ion doping that can be utilized in photocatalytic performance and in the biomedical field. There is limited study on the photocatalytic activity and biocompatibility of silver (Ag)-doped MgO NPs. This study was planned for facile synthesis, characterization, and photocatalytic activity of pure and silver (Ag)-doped MgO NPs. In addition, cytotoxicity of pure and Ag-doped MgO NPs was assessed in human normal umbilical vein endothelial cells (HUVECs). Pure MgO NPs and Ag-doped (1, 2, 5, and 7.5 mol%) MgO NPs were prepared via a simple sol-gel procedure. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared (FTIR), photoluminescence (PL), and X-ray photoelectron spectroscopy (XPS) were used to characterize the prepared samples. XRD results showed the preparation of highly crystalline NPs with no impurity peaks. TEM and SEM studies indicate smooth surfaces with almost spherical morphology of MgO NPs, and Ag-doping did not change the morphology. Elemental composition study suggested that Ag is uniformly distributed in MgO particles. Intensity of the PL spectra of MgO NPs decreased with increasing the concentration of Ag dopants. In comparison to pure MgO NPs, Ag-MgO NPs showed higher degradation of methylene blue (MB) dye under UV irradiation. The improved photocatalytic activity of Ag-MgO NPs was related to the effect of dopant concentration on reducing the recombination between electrons and holes. Cytotoxicity studies showed good biocompatibility of pure and Ag-doped MgO NPs with human normal umbilical vein endothelial cells (HUVECs). These results highlighted the potential of Ag-doped MgO NPs in environmental remediation.
Colloidal Cu-Zn-Sn-Te Nanocrystals: Aqueous Synthesis and Raman Spectroscopy Study
Authors: Dzhagan Volodymyr , Kapush Olga , Mazur Nazar , Havryliuk Yevhenii , Danylenko Mykola I. , Budzulyak Serhiy , Yukhymchuk Volodymyr , Valakh Mykhailo , Litvinchuk Alexander P. , Zahn Dietrich R. T.
Published: November 2021

Cu-Zn-Sn-Te (CZTTe) is an inexpensive quaternary semiconductor that has not been investigated so far, unlike its intensively studied CZTS and CZTSe counterparts, although it may potentially have desirable properties for solar energy conversion, thermoelectric, and other applications. Here, we report on the synthesis of CZTTe nanocrystals (NCs) via an original low-cost, low-temperature colloidal synthesis in water, using a small-molecule stabilizer, thioglycolic acid. The absorption edge at about 0.8–0.9 eV agrees well with the value expected for Cu2ZnSnTe4, thus suggesting CZTTe to be an affordable alternative for IR photodetectors and solar cells. As the main method of structural characterization multi-wavelength resonant Raman spectroscopy was used complemented by TEM, XRD, XPS as well as UV-vis and IR absorption spectroscopy. The experimental study is supported by first principles density functional calculations of the electronic structure and phonon spectra. Even though the composition of NCs exhibits a noticeable deviation from the Cu2ZnSnTe4 stoichiometry, a common feature of multinary NCs synthesized in water, the Raman spectra reveal very small widths of the main phonon peak and also multi-phonon scattering processes up to the fourth order. These factors imply a very good crystallinity of the NCs, which is further confirmed by high-resolution TEM.