bluuebunny/crossref_metadata_2025 huggingface dataset:
Fractional Crystallization and Partial Melting of the Paleoproterozoic Gneisses and Pegmatite in the Giant Husab Uranium Deposit, Namibia
Authors: Li Shan-Shan , Zeng Wei , Zhang Huai-Feng , Wang Lu , Shivute Espine Tuyakula , Qiu Kun-Feng
Published: March 2022

The giant Husab uranium deposit is located in the Paleoproterozoic Abbabis Metamorphic Complex, which was highly partially melted and metamorphosed during the Damara Orogenic Event. The timing of magma emplacement has been investigated; however, the petrogenesis is unclear. Here we reported petrology, geochemistry, and monazite U-Pb age data from biotite granitic gneisses, syeno-granite, syeno-granitic pegmatites, syeno-granitic gneiss, granitic syenite and biotite quartz monzonites of this complex. Geochemical data suggest that these Paleoproterozoic rocks show high SiO2, Al2O3, and K2O, moderate Na2O, low CaO and Fe2O3, and MgO abundance. The alkali-calcic to alkalic, peraluminous, low Fe-number, depletion in HFSE (Nb-Ta, Ti) and enrichment in LILE (e.g., Rb, Pb) characteristic correspond with I- and S-type granite. Major and trace elements are strongly fractionated with the increase of SiO2, which, together with strongly fractionated LREE patterns and high (La/Yb)N ratios of the biotite granitic gneiss and syeno-granitic gneiss, suggest that the magma was highly evolved and fractionated. Monazite U-Pb data show three metamorphic age groups of 581–535 Ma, 531–522 Ma and 518–484 Ma. The increasing trend of La/Sm and La/Yb with the increase of La, suggest these rocks most likely experienced a partial melting process during the late Palaeozoic metamorphism. We, thus, propose a fractional crystallization model for the generation of the Paleoproterozoic Abbabis Metamorphic Complex basement rock, which was metamorphosed and melted during the late Palaeozoic Damara Orogenic Event and provided the magma sources for primary uranium mineralization.
Feeding Material Identification for a Crusher Based on Deep Learning for Status Monitoring and Fault Diagnosis
Authors: Pan Yongtai , Bi Yankun , Zhang Chuan , Yu Chao , Li Zekui , Chen Xi
Published: March 2022

In large coal preparation plants with a capacity of 30 million tons/year, the belt speed can reach 7 m/s and the thickness of the material layer can reach 500 mm. Therefore, in high-throughput and complex environments, the problem exists that harmful feeding materials such as iron and gangue are not easily detected, and thus fault diagnosis in the crushers lags behind. Therefore, it is necessary to extract the equipment operation signals from the noisy production environment and identify the feeding materials. Currently, there is no systematic research on signal processing and image classification of crusher feeding materials, while the convolutional neural network (CNN) is outstanding in computer vision. In this paper, sound and vibration signals of the feeding materials are denoised by spectral subtraction and transformed into feature images by continuous wavelet transforms. Then, an image classification model based on CNN is built for these feature images to study its classification mechanism and performance. The results show that the model classification accuracy is respectively 84.0%, 93.5% and 80.1% in coal–iron–wood classification, coal–iron classification, and coal–wood classification. The good classification performance for coal, iron and wood can satisfy the practical demands to remove the harmful feeding materials, which provides the core technical support for the establishment of operating status monitoring and fault diagnosis system of crushing equipment.
Deconstructing the Iron Boomerang—Quantitative Predictions of Hematite, Ochreous, and Vitreous Goethite Mixtures
Authors: Rodger Andrew , Ramanaidou Erick
Published: March 2022

The so-called iron boomerang is constructed by using a combination of spectral metrics derived from the 900 nm 6A1→4T1 Fe3+ crystal field absorption. Previous work showed the iron boomerang provides qualitative information about the mineralogical type of spectral datasets of Western Australian iron ore deposits. That work is expanded to demonstrate how the shape of the iron boomerang is driven by a linear mixing regime between hematite and ochreous and vitreous goethite. The iron boomerang enveloping shape is defined by mixing pathways between 3 different 2-endmember systems of hematite–ochreous goethite, hematite–vitreous goethite and ochreous–vitreous goethite and a 3-endmember mixing regime in the interior of the boomerang. This provides a novel methodology of quantifying the relative hematite, ochreous, and vitreous goethite content from spectrally derived data. A combination of 4 spectral metrics as input features to a random forest regression model results in modelling root mean squared errors (RMSE) of approximately 4% when all endmembers are known and in a system where the endmembers are not known the RMSE is approximately 10%. Additionally, a means of identifying potential hematite endmembers from a spectral dataset is presented. Lastly, the regression models are applied to 3 iron ore diamond drillcore from the Hamersley Province in Western Australia and demonstrates that the proportions of hematite, ochreous, and vitreous goethite can be estimated downhole which, in turn, provides ore zone delineation and hardcap and hydrated zone identification.
Developing a Framework for Using Molecular Dynamics in Additive Manufacturing Process Modelling
Authors: Stavropoulos Panagiotis , Panagiotopoulou Vasiliki Christina
Published: March 2022

Additive Manufacturing (AM), or else Smart Manufacturing, has been an intrinsic concept in Industry 4.0, offering flexibility and material efficiency. Certain limitations prevent AM from being used in the industrial setting extensively, despite its advantages. Therefore, a literature review on the process modelling approaches, their advantages and limitations was performed. The most frequently used process modelling approaches were reviewed and summarized with respect to the process modelling approach, scale and limitations. The different categories of process modelling approaches were compared, with molecular dynamics being a promising modelling technique that can be used in software applications. A new framework for modelling additive manufacturing processes based on molecular dynamics was proposed in this work, combining previously published manufacturing methodologies for the AM process, such as manufacturability, design and planning of the AM. A validation plan followed, with the main parameters and details highlighted. The proposed framework is offering a unique approach for modelling the AM process, based on parameters from the manufacturing design, planning and process. This framework will be used in software platforms for predicting temperature distributions and for optimizing shape and AM process.
Comparative Genomic Analysis Reveals Intestinal Habitat Adaptation of Ligilactobacillus equi Rich in Prophage and Degrading Cellulase
Authors: Li Yu , Liu Chen , Liu Qing , Liu Wenjun
Published: March 2022

Ligilactobacillus equi is common in the horse intestine, alleviates the infection of Salmonella, and regulates intestinal flora. Despite this, there have been no genomic studies on this species. Here, we provide the genomic basis for adaptation to the intestinal habitat of this species. We sequenced the genome of L. equi IMAU81196, compared this with published genome information from three strains in NCBI, and analyzed genome characteristics, phylogenetic relationships, and functional genes. The mean genome size of L. equi strains was 2.08 ± 0.09 Mbp, and the mean GC content was 39.17% ± 0.19%. The genome size of L. equi IMAU81196 was 1.95 Mbp, and the GC content was 39.48%. The phylogenetic tree for L. equi based on 1454 core genes showed that the independent branch of strain IMAU81196 was far from the other three strains. In terms of genomic characteristics, single-nucleotide polymorphism (SNP) sites, rapid annotation using subsystem technology (RAST), carbohydrate activity enzymes (CAZy), and predictions of prophage, we showed that strain L. equi JCM 10991T and strain DSM 15833T are not equivalent strains.It is worth mentioning thatthestrain of L. equi has numerous enzymes related to cellulose degradation, and each L. equi strain investigated contained at least one protophage. We speculate that this is the reason why these strains are adapted to the intestinal environment of horses. These results provide new research directions for the future.
Biophysical, Biochemical, and Molecular Docking Investigations of Anti-Glycating, Antioxidant, and Protein Structural Stability Potential of Garlic
Authors: Khan Mohd W. A. , Otaibi Ahmed A. , Alsukaibi Abdulmohsen K. D. , Alshammari Eida M. , Al-Zahrani Salma A. , Sherwani Subuhi , Khan Wahid A. , Saha Ritika , Verma Smita R. , Ahmed Nessar
Published: March 2022

Garlic has been reported to inhibit protein glycation, a process that underlies several disease processes, including chronic complications of diabetes mellitus. Biophysical, biochemical, and molecular docking investigations were conducted to assess anti-glycating, antioxidant, and protein structural protection activities of garlic. Results from spectral (UV and fluorescence) and circular dichroism (CD) analysis helped ascertain protein conformation and secondary structure protection against glycation to a significant extent. Further, garlic showed heat-induced protein denaturation inhibition activity (52.17%). It also inhibited glycation, advanced glycation end products (AGEs) formation as well as lent human serum albumin (HSA) protein structural stability, as revealed by reduction in browning intensity (65.23%), decrease in protein aggregation index (67.77%), and overall reduction in cross amyloid structure formation (33.26%) compared with positive controls (100%). The significant antioxidant nature of garlic was revealed by FRAP assay (58.23%) and DPPH assay (66.18%). Using molecular docking analysis, some of the important garlic metabolites were investigated for their interactions with the HSA molecule. Molecular docking analysis showed quercetin, a phenolic compound present in garlic, appears to be the most promising inhibitor of glucose interaction with the HSA molecule. Our findings show that garlic can prevent oxidative stress and glycation-induced biomolecular damage and that it can potentially be used in the treatment of several health conditions, including diabetes and other inflammatory diseases.
Using Taguchi Method to Determine the Optimum Conditions for Synthesizing Parapyruvate
Authors: Lee Inn , Yang Nae-Cherng
Published: March 2022

The synthesis of parapyruvate is important for the analysis of the content in the pyruvate supplements and the study of aging-related neurodegenerative diseases. However, the pure parapyruvate crystal is not, as yet, commercially available. In this study, we applied the Taguchi’s L9 orthogonal array to investigate the optimal conditions for the preparation of the pure parapyruvate by the alkaline treatment of the pyruvic acid and then followed it with the solvent crystallization steps. We were also interested in revealing the major factors that affect the yield for the synthesized pure parapyruvate crystals. In addition, the parapyruvate-inhibited enzyme kinetic of α-ketoglutarate dehydrogenase complex (KGDHC) was also investigated. We found that the pure parapyruvate could be obtained in combination with an alkaline treatment and two solvent crystallization steps. The main factors affecting the yield of the pure parapyruvate were the concentration of the pyruvic acid (the reactant), the pH of the alkali treatment, the type of solvent used for the crystallization and the volume ratio of solvent used for crystallization. Finally, the optimal conditions could prepare parapyruvate crystals with a high purity of 99.8% and a high yield of 72.8%. In addition, the results demonstrate that parapyruvate is a reversibly competitive inhibitor for KGDHC.
MXene–AuNP-Based Electrochemical Aptasensor for Ultra-Sensitive Detection of Chloramphenicol in Honey
Authors: Yang Jing , Zhong Wei , Yu Qi , Zou Jin , Gao Yansha , Liu Shuwu , Zhang Songbai , Wang Xiaoqiang , Lu Limin
Published: March 2022

A simple and label-free electrochemical aptasensor was developed for ultra-sensitive determination of chloramphenicol (CAP) based on a 2D transition of metal carbides (MXene) loaded with gold nanoparticles (AuNPs). The embedded AuNPs not only inhibit the aggregation of MXene sheets, but also improve the quantity of active sites and electronic conductivity. The aptamers (Apts) were able to immobilize on the MXene–AuNP modified electrode surface through Au–S interaction. Upon specifically binding with CAP with high affinity, the CAP–Apt complexes produced low conductivity on the aptasensor surface, leading to a decreased electrochemical signal. The resulting current change was quantitatively correlated with CAP concentration. Under optimized experimental conditions, the constructed aptasensor exhibited a good linear relationship within a wide range of 0.0001–10 nM and with a low detection limit of 0.03 pM for CAP. Moreover, the developed aptasensor has been applied to the determination of CAP concentration in honey samples with satisfactory results.
Modification of Lipid-Based Nanoparticles: An Efficient Delivery System for Nucleic Acid-Based Immunotherapy
Authors: Zhang Chi , Ma Yifan , Zhang Jingjing , Kuo Jimmy Chun-Tien , Zhang Zhongkun , Xie Haotian , Zhu Jing , Liu Tongzheng
Published: March 2022

Lipid-based nanoparticles (LBNPs) are biocompatible and biodegradable vesicles that are considered to be one of the most efficient drug delivery platforms. Due to the prominent advantages, such as long circulation time, slow drug release, reduced toxicity, high transfection efficiency, and endosomal escape capacity, such synthetic nanoparticles have been widely used for carrying genetic therapeutics, particularly nucleic acids that can be applied in the treatment for various diseases, including congenital diseases, cancers, virus infections, and chronic inflammations. Despite great merits and multiple successful applications, many extracellular and intracellular barriers remain and greatly impair delivery efficacy and therapeutic outcomes. As such, the current state of knowledge and pitfalls regarding the gene delivery and construction of LBNPs will be initially summarized. In order to develop a new generation of LBNPs for improved delivery profiles and therapeutic effects, the modification strategies of LBNPs will be reviewed. On the basis of these developed modifications, the performance of LBNPs as therapeutic nanoplatforms have been greatly improved and extensively applied in immunotherapies, including infectious diseases and cancers. However, the therapeutic applications of LBNPs systems are still limited due to the undesirable endosomal escape, potential aggregation, and the inefficient encapsulation of therapeutics. Herein, we will review and discuss recent advances and remaining challenges in the development of LBNPs for nucleic acid-based immunotherapy.
Silica Meets Tannic Acid: Designing Green Nanoplatforms for Environment Preservation
Authors: Tescione Fabiana , Tammaro Olimpia , Bifulco Aurelio , Del Monaco Giovanni , Esposito Serena , Pansini Michele , Silvestri Brigida , Costantini Aniello
Published: March 2022

Hybrid tannic acid-silica-based porous nanoparticles, TA-SiO2 NPs, have been synthesized under mild conditions in the presence of green and renewable tannic acid biopolymer, a glycoside polymer of gallic acid present in a large part of plants. Tannic acid (TA) was exploited as both a structuring directing agent and green chelating site for heavy metal ions recovery from aqueous solutions. Particles morphologies and porosity were easily tuned by varying the TA initial amount. The sample produced with the largest TA amount showed a specific surface area an order of magnitude larger than silica nanoparticles. The adsorption performance was investigated by using TA-SiO2 NPs as adsorbents for copper (II) ions from an aqueous solution. The effects of the initial Cu2+ ions concentration and the pH values on the adsorption capability were also investigated. The resulting TA-SiO2 NPs exhibited a different adsorption behaviour towards Cu2+, which was demonstrated through different tests. The largest adsorption (i.e., ~50 wt% of the initial Cu2+ amount) was obtained with the more porous nanoplatforms bearing a higher final TA content. The TA-nanoplatforms, stable in pH value around neutral conditions, can be easily produced and their use would well comply with a green strategy to reduce wastewater pollution.
The SARS-CoV-2 Entry Inhibition Mechanisms of Serine Protease Inhibitors, OM-85, Heparin and Soluble HS Might Be Linked to HS Attachment Sites
Authors: Cheudjeu Antony
Published: March 2022

This article discusses the importance of D-xylose for fighting viruses (especially SARS-CoV-2) that use core proteins as receptors at the cell surface, by providing additional supporting facts that these viruses probably bind at HS/CS attachment sites (i.e., the hydroxyl groups of Ser/Thr residues of the core proteins intended to receive the D-xylose molecules to initiate the HS/CS chains). Essentially, the additional supporting facts, are: some anterior studies on the binding sites of exogenous heparin and soluble HS on the core proteins, the inhibition of the viral entry by pre-incubation of cells with heparin, and additionally, corroborating studies about the mechanism leading to type 2 diabetes during viral infection. We then discuss the mechanism by which serine protease inhibitors inhibit SARS-CoV-2 entry. The biosynthesis of heparan sulfate (HS), chondroitin sulfate (CS), dermatan sulfate (DS), and heparin (Hep) is initiated not only by D-xylose derived from uridine diphosphate (UDP)-xylose, but also bioactive D-xylose molecules, even in situations where cells were previously treated with GAG inhibitors. This property of D-xylose shown by previous anterior studies helped in the explanation of the mechanism leading to type 2 diabetes during SARS-CoV-2 infection. This explanation is completed here by a preliminary estimation of xyloside GAGs (HS/CS/DS/Hep) in the body, and with other previous studies helping to corroborate the mechanism by which the D-xylose exhibits its antiglycaemic properties and the mechanism leading to type 2 diabetes during SARS-CoV-2 infection. This paper also discusses the confirmatory studies of regarding the correlation between D-xylose and COVID-19 severity.
Evaluation of Immunotropic Activity of Iridoid-Anthocyanin Extract of Honeysuckle Berries (Lonicera caerulea L.) in the Course of Experimental Trichinellosis in Mice
Authors: Piekarska Jolanta , Szczypka Marianna , Gorczykowski Michał , Sokół-Łętowska Anna , Kucharska Alicja Z.
Published: March 2022

Our experiment determined the immunotropic activity of a natural, iridoid-anthocyanin extract from honeysuckle berry (Lonicera caerulea L.) (LC). The extract was administered to mice infected with Trichinella spiralis, orally at a dose of 2 g/kg bw, six times at 24 h intervals (from day 3 prior to the infection to day 3 post-infection (dpi) with T. spiralis. At 5, 7, 14, and 21 dpi, samples of blood, spleen, and mesenteric lymph nodes (MLN) were collected, and isolated lymphocytes were analyzed by flow cytometry. The splenocyte proliferation was estimated with MTT testing, and the intensity of intestinal and muscle infection was also studied. LC stimulated the local immune system by inducing lymphocyte proliferation in the spleen 7 dpi and altered the percentage and absolute count of B (CD19+) and T (CD3+, CD8+) cells 7, 14, and 21 dpi in the peripheral blood. LC extract affected the dynamics of expulsion of adult Trichinella from the intestines and prolonged the intestinal phase of the infection but did not change the number of larvae in the muscles. These results suggest that Lonicera caerulea L. fruit extract modulates murine cellular immune response during intestinal phase of T. spiralis infection but shows no antiparasitic activity.
Chemometrically Assisted Optimization of Pregabalin Fluorescent Derivatization Reaction with a Novel Xanthone Analogue and Validation of the Method for the Determination of Pregabalin in Bulk via a Plate Reader
Authors: Kritikos Nikolaos , Iliou Aikaterini , Kalampaliki Amalia D. , Gikas Evangelos , Kostakis Ioannis K. , Michel Benoît Y. , Dotsikas Yannis
Published: March 2022

Quantitation of chromophore-free analytes is always a challenge. To this purpose, derivatization of the analyte constitutes a common strategy, leading to a product with a strong signal. In the current study, a novel xanthone analogue was utilized for the first time for the derivatization of pregabalin, a model analyte with a primary amine moiety that lacks a chromophore. The fact that only the xanthene-based derivative, formed after the derivatization reaction fluoresces, enables avoiding its chromatographic separation from the reagent and thus reducing the analysis time of a series of samples in 1–2 min via a plate reader. The reaction conditions were optimized via a central composite design (CCD), with fluorescence signal as the measure of the yield. The following factors that affect the derivatization reaction were chosen: (a) temperature, (b) reaction time, and (c) triethylamine solution volume used to drive the reaction to completion. After the identification of the optimal conditions, the method was validated according to ICH guidelines, using a fluorescence plate reader for signal measurement (λex = 540, λem = 615 nm). Finally, the newly developed high-throughput method was applied to the determination of drug content in pregabalin bulk.
Enhancement of the Modulation Response of Quantum-Dot-Based Down-Converted Light through Surface Plasmon Coupling
Authors: Yang Shaobo , Chen Po-Yu , Ni Chia-Chun , Chen Jun-Chen , Li Zong-Han , Kuo Yang , Yang Chih-Chung , Hsu Ta-Cheng , Lee Chi-Ling
Published: March 2022

In this paper, we first elaborate on the effects of surface plasmon (SP) coupling on the modulation responses of the emission of a light-emitting diode (LED) and its down-converted lights through colloidal quantum dots (QDs). The results of our past efforts for this subject are briefly discussed. The discussions lay the foundation for the presentation of the new experimental data of such down-converted lights in this paper. In particular, the enhancement of the modulation bandwidth (MB) of a QD-based converted light through SP coupling is demonstrated. By linking green-emitting QDs (GQDs) and/or red-emitting QDs (RQDs) with synthesized Ag nano-plates via surface modifications and placing them on a blue-emitting LED, the MBs of the converted green and red emissions are significantly increased through the induced SP coupling of the Ag nano-plates. When both GQD and RQD exist and are closely spaced in a sample, the energy transfer processes of emission-reabsorption and Förster resonance energy transfer from GQD into RQD occur, leading to the increase (decrease) in the MB of green (red) light. With SP coupling, the MB of a mixed light is significantly enhanced.
Hydrogen-Bond-Assisted Diels–Alder Kinetics or Self-Healing in Reversible Polymer Networks? A Combined Experimental and Theoretical Study
Authors: Mangialetto Jessica , Gorissen Kiano , Vermeersch Lise , Van Mele Bruno , Van den Brande Niko , De Vleeschouwer Freija
Published: March 2022

Diels–Alder (DA) cycloadditions in reversible polymer networks are important for designing sustainable materials with self-healing properties. In this study, the DA kinetics of hydroxyl-substituted bis- and tetrafunctional furans with bis- and tris-functional maleimides, both containing ether-functionalized spacers, is investigated by modelling two equilibria representing the endo and exo cycloadduct formation. Concretely, the potential catalysis of the DA reaction through hydrogen bonding between hydroxyl of the furans and carbonyl of the maleimides or ether of the spacers is experimentally and theoretically scrutinized. Initial reaction rates and forward DA rate constants are determined by microcalorimetry at 20 °C for a model series of reversible networks, extended with (i) a hydroxyl-free network and hydroxyl-free linear or branched systems, and (ii) polypropylene glycol additives, increasing the hydroxyl concentration. A computational density-functional theory study is carried out on the endo and exo cycloadditions of furan and maleimide derivatives, representative for the experimental ones, in the absence and presence of ethylene glycol as additive. Additionally, an ester-substituted furan was investigated as a hydroxyl-free system for comparison. Experiment and theory indicate that the catalytic effect of H-bonding is absent or very limited. While increased concentration of H-bonding could in theory catalyze the DA reaction, the experimental results rule out this supposition.
Correction: Chen et al. The Total Solubility of the Co-Solubilized PAHs with Similar Structures Indicated by NMR Chemical Shift. Molecules 2021, 26, 2793
Authors: Chen Tao , Hu Xin , Chen Zhong , Cui Xiaohong
Published: March 2022

In the original article [...]
Correction: Tanguturi et al. Discovery of Novel Delta Opioid Receptor (DOR) Inverse Agonist and Irreversible (Non-Competitive) Antagonists. Molecules 2021, 26, 6693
Authors: Tanguturi Parthasaradhireddy , Pathak Vibha , Zhang Sixue , Moukha-Chafiq Omar , Augelli-Szafran Corinne E. , Streicher John M.
Published: March 2022

There was an error in the original publication [...]
Synthesis, Characterization and Anticancer Efficacy Evaluation of Benzoxanthone Compounds toward Gastric Cancer SGC-7901
Authors: Fu Yuan , Xu Yunran , Liu Yunjun , Wang Yi , Chen Ju , Wang Xiuzhen
Published: March 2022

Three benzoxanthone derivatives were synthesized through a new photochemical strategy. The in vitro cytotoxic activity of these compounds was evaluated by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay, and their partition coefficients (logP) were measured by shake flask method. The pKa values of the compounds were detected by potentionmetric titration. The interaction of the compounds with calf thymus DNA (CT-DNA) was investigated by electronic absorption, luminescence spectra and viscosity. A molecular docking analysis was performed. The antitumor efficacy of the compounds was evaluated by cell apoptosis, cell cycle arrest, intracellular Ca2+ concentrations and reactive oxygen species (ROS) levels. The mitochondrial membrane potential was assayed using JC-1 (5,5′,6,6′-tetrachloro-1,1,3′,3′-tetraethyl-imidacarbocyanine iodide) as the fluorescence probe. The expression of Bcl-2 family protein, caspase 3 and poly ADP-ribose polymerase (PARP) was explored by western blot. The results showed that the compounds induced apoptosis through a ROS-mediated mitochondrial dysfunction pathway. This work provides an efficient approach to synthesize benzoxanthone derivatives, and is helpful for understanding the apoptotic mechanism.
Development of an LC-MS/MS Method for ARV-110, a PROTAC Molecule, and Applications to Pharmacokinetic Studies
Authors: Nguyen Thi-Thao-Linh , Kim Jin Woo , Choi Hae-In , Maeng Han-Joo , Koo Tae-Sung
Published: March 2022

ARV-110, a novel proteolysis-targeting chimera (PROTAC), has been reported to show satisfactory safety and tolerability for prostate cancer therapy in phase I clinical trials. However, there is a lack of bioanalytical assays for ARV-110 determination in biological samples. In this study, we developed and validated an LC-MS/MS method for the quantitation of ARV-110 in rat and mouse plasma and applied it to pharmacokinetic studies. ARV-110 and pomalidomide (internal standard) were extracted from the plasma samples using the protein precipitation method. Sample separation was performed using a C18 column and a mobile phase of 0.1% formic acid in distilled water–0.1% formic acid in acetonitrile (30:70, v/v). Multiple reaction monitoring was used to quantify ARV-110 and pomalidomide with ion transitions at m/z 813.4 → 452.2 and 273.8 → 201.0, respectively. The developed method showed good linearity in the concentration range of 2–3000 ng/mL with acceptable accuracy, precision, matrix effect, process efficiency, and recovery. ARV-110 was stable in rat and mouse plasma under long-term storage, three freeze-thaw cycles, and in an autosampler, but unstable at room temperature and 37 °C. Furthermore, the elimination of ARV-110 via phase 1 metabolism in rat, mouse, and human hepatic microsomes was shown to be unlikely. Application of the developed method to pharmacokinetic studies revealed that the oral bioavailability of ARV-110 in rats and mice was moderate (23.83% and 37.89%, respectively). These pharmacokinetic findings are beneficial for future preclinical and clinical studies of ARV-110 and/or other PROTACs.
New Insights on Acanthus ebracteatus Vahl: UPLC-ESI-QTOF-MS Profile, Antioxidant, Antimicrobial and Anticancer Activities
Authors: Olatunji Opeyemi Joshua , Olatunde Oladipupo Odunayo , Jayeoye Titilope John , Singh Sudarshan , Nalinbenjapun Sirinporn , Sripetthong Sasikarn , Chunglok Warangkana , Ovatlarnporn Chitchamai
Published: March 2022

This study investigated the antioxidant, antimicrobial, anticancer, and phytochemical profiling of extracts from the leaves and stem/root of Acanthus ebracteatus (AE). The total phenolic content (TPC), total flavonoid content (TFC), 2,2-diphenyl-1-picryl-hydrazyl-hydrate (DPPH) radical-scavenging activity, 2, 2′-azino-Bis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radical-scavenging activity, metal chelating activities (MCA), ferric reducing antioxidant power (FRAP) and oxygen radical antioxidant capacity (ORAC) were used for antioxidant assessment. The ethanolic extracts of the leaves (AEL-nor) and stem/root (AEWP-nor) without chlorophyll removal and those with chlorophyll removal, using sedimentation process (AEL-sed and AEWP-sed), were prepared. Generally, AEL-sed showed the highest antioxidant activity (FRAP: 1113.2 µmol TE/g; ORAC: 11.52 µmol TE/g; MCA: 47.83 µmol EDTA/g; ABTS 67.73 µmol TE/g; DPPH 498.8 µmol TE/g; TPC: 140.50 mg/GAE g and TFC: 110.40 mg/CE g) compared with other extracts. Likewise, AEL-sed also showed the highest bacteriostatic (MIC) and bactericidal (MBC) effects, as well as the highest anticancer and antiproliferative activity against oral squamous carcinoma (CLS-354/WT) cells. UPLC-ESI-QTOF/MS analysis of AEL-sed and AEWP-sed tentatively identified several bioactive compounds in the extracts, including flavonoids, phenols, iridoids, and nucleosides. Our results provide a potentially valuable application for A. ebracteatus, especially in further exploration of the plant in oxidative stress-related disorders, as well as the application of the plant as potential nutraceuticals and cosmeceuticals.
A Recent Ten-Year Perspective: Bile Acid Metabolism and Signaling
Authors: Shulpekova Yulia , Shirokova Elena , Zharkova Maria , Tkachenko Pyotr , Tikhonov Igor , Stepanov Alexander , Sinitsyna Alexandra , Izotov Alexander , Butkova Tatyana , Shulpekova Nadezhda , Nechaev Vladimir , Damulin Igor , Okhlobystin Alexey , Ivashkin Vladimir
Published: March 2022

Bile acids are important physiological agents required for the absorption, distribution, metabolism, and excretion of nutrients. In addition, bile acids act as sensors of intestinal contents, which are determined by the change in the spectrum of bile acids during microbial transformation, as well as by gradual intestinal absorption. Entering the liver through the portal vein, bile acids regulate the activity of nuclear receptors, modify metabolic processes and the rate of formation of new bile acids from cholesterol, and also, in all likelihood, can significantly affect the detoxification of xenobiotics. Bile acids not absorbed by the liver can interact with a variety of cellular recipes in extrahepatic tissues. This provides review information on the synthesis of bile acids in various parts of the digestive tract, its regulation, and the physiological role of bile acids. Moreover, the present study describes the involvement of bile acids in micelle formation, the mechanism of intestinal absorption, and the influence of the intestinal microbiota on this process.
Positive Influences of Ohmicsonication on Phytochemical Profile and Storage Stability of Not-from-Concentrate Mango Juice
Authors: Abedelmaksoud Tarek Gamal , Mohsen Sobhy Mohamed , Duedahl-Olesen Lene , Altemimi Ammar B. , Elnikeety Mohamed Mohamed , Cacciola Francesco , Feyissa Aberham Hailu
Published: March 2022

Processing technique and storage conditions are the main factors that affect the phytochemical profile of Not-from-Concentrate (NFC) juice, which could decrease the nutritional and bioactive properties of the corresponding juice. The aim of this study was to evaluate the quality changes that occurred in NFC mango juice after Ohmicsonication (OS) and during storage in comparison to other processing methods such as sonication (S), thermosonication (TS), ohmic heating (OH), and conventional heating (CH). Quality attributes such as polyphenoloxidase (PPO) and pectinmethylesterase (PME) activities, ascorbic acid and hydroxymethyl furfural (HMF) contents, total phenolics, total flavonoids, total carotenoids, electric conductivity, color values and microbial load (total plate count, mold, yeast, and psychrophilic bacteria) were examined. OS and OH treatments demonstrated the highest inactivation of PPO (100%), while CH and TS displaying inhibitions 89% and 90%, respectively and only S treatment exhibited insufficient inactivation of both PPO and microbial load. However, the inhibition of PME followed the order OS (96.5%) > OH (94.9%) > TS (92.5%) > CH (88.5%). The best treatment, with the highest retention of phytochemical contents (ascorbic acid, total carotenoids, antioxidant activity, total flavonoids, and total phenolic content) for NFC mango juice and during storage was obtained with OS treated samples compared to other treatments (in the order from the lowest to highest percentage, OS < OH < TS < CH). Consequently, the results indicated that OS could be applied as a new mild thermal treatment in the production of mango juice with improved quality properties of stored NFC mango juice.
Analysis of Fatty Acids, Amino Acids and Volatile Profile of Apple By-Products by Gas Chromatography-Mass Spectrometry
Authors: Fărcaș Anca Corina , Socaci Sonia Ancuța , Chiș Maria Simona , Dulf Francisc Vasile , Podea Paula , Tofană Maria
Published: March 2022

Apple industrial by-products are a promising source of bioactive compounds with direct implications on human health. The main goal of the present work was to characterize the Jonathan and Golden Delicious by-products from their fatty acid, amino acid, and volatile aroma compounds’ point of view. GC-MS (gas chromatography-mass spectrometry) and ITEX/GC-MS methods were used for the by-products characterization. Linoleic and oleic were the main fatty acids identified in all samples, while palmitic and stearic acid were the representant of saturated ones. With respect to amino acids, from the essential group, isoleucine was the majority compound identified in JS (Jonathan skin) and GS (Golden skin) samples, lysine was the representant of JP (Jonathan pomace), and valine was mainly identified in GP (Golden pomace). A total number of 47 aroma volatile compounds were quantified in all samples, from which the esters groups ranged from 41.55–53.29%, aldehydes 29.75–43.99%, alcohols from 4.15 to 6.37%, ketones 4.14–5.72%, and the terpenes and terpenoids group reached values between 2.27% and 4.61%. Moreover, the by-products were valorized in biscuits manufacturing, highlighting their importance in enhancing the volatile aroma compounds, color, and sensorial analysis of the final baked goods.
Appealing Renewable Materials in Green Chemistry
Authors: Casti Federico , Basoccu Francesco , Mocci Rita , De Luca Lidia , Porcheddu Andrea , Cuccu Federico
Published: March 2022

In just a few years, chemists have significantly changed their approach to the synthesis of organic molecules in the laboratory and industry. Researchers are encouraged to approach “greener” reagents, solvents, and methodologies, to go hand in hand with the world’s environmental matter, such as water, soil, and air pollution. The employment of plant and animal derivates that are commonly regarded as “waste material” has paved the way for the development of new green strategies. In this review, the most important innovations in this field have been highlighted, paying due attention to those materials that have played a crucial role in organic reactions: wool, silk, and feather. Moreover, we decided to focus on the other most important supports and catalysts in green syntheses, such as proteins and their derivates. Different materials have shown prominent activity in the adsorption of metals and organic dyes, which has constituted a relevant scope in the last two decades. We intend to furnish a complete screening of the application given to these materials and contribute to their potential future utilization.
Stereoisomeric Tris-BINOL-Menthol Bulky Monophosphites: Synthesis, Characterisation and Application in Rhodium-Catalysed Hydroformylation
Authors: Felgueiras Alexandre P. , Rodrigues Fábio M. S. , Carrilho Rui M. B. , Cruz Pedro F. , Rodrigues Vitor H. , Kégl Tamás , Kollár László , Pereira Mariette M.
Published: March 2022

Four stereoisomeric monoether derivatives, based on axially chiral (R)- or (S)-BINOL bearing a chiral (+)- or (−)-neomenthyloxy group were synthesised and fully characterised by NMR spectroscopy and X-ray crystallography. The respective tris-monophosphites were thereof prepared and fully characterised. The coordination ability of the new bulky phosphites with Rh(CO)2(acac), was attested by 31P NMR, which presented a doublet in the range of δ = 120 ppm, with a 1J(103Rh-31P) coupling constant of 290 Hz. The new tris-binaphthyl phosphite ligands were further characterised by DFT computational methods, which allowed us to calculate an electronic (CEP) parameter of 2083.2 cm−1 and an extremely large cone angle of 345°, decreasing to 265° upon coordination with a metal atom. Furthermore, the monophosphites were applied as ligands in rhodium-catalysed hydroformylation of styrene, leading to complete conversions in 4 h, 100% chemoselectivity for aldehydes and up to 98% iso-regioselectivity. The Rh(I)/phosphite catalytic system was also highly active and selective in the hydroformylation of disubstituted olefins, including (E)-prop-1-en-1-ylbenzene and prop-1-en-2-ylbenzene.
Highly Sensitive Determination of Tenofovir in Pharmaceutical Formulations and Patients Urine—Comparative Electroanalytical Studies Using Different Sensing Methods
Authors: Festinger Natalia , Spilarewicz-Stanek Kaja , Borowczyk Kamila , Guziejewski Dariusz , Smarzewska Sylwia
Published: March 2022

This paper discusses the electrochemical behavior of antiviral drug Tenofovir (TFV) and its possible applicability towards electroanalytical determination with diverse detection strategies using square-wave voltammetry. Namely, oxidation processes were investigated using glassy carbon electrode with graphene oxide surface modification (GO/GCE), while the reduction processes, related to the studied analyte, were analyzed at a renewable silver amalgam electrode (Hg(Ag)FE). Scanning electron microscopy imaging confirmed the successful deposition of GO at the electrode surface. Catalytic properties of graphene oxide were exposed while being compared with those of bare GCE. The resultant modification of GCE with GO enhanced the electroactive surface area by 50% in comparison to the bare one. At both electrodes, i.e., GO/GCE and Hg(Ag)FE, the TFV response was used to examine and optimize the influence of square-wave excitation parameters, i.e., square wave frequency, step potential and amplitude, and supporting electrolyte composition and its pH. Broad selectivity studies were performed with miscellaneous interfering agents influence, including ascorbic acid, selected saccharides and aminoacids, metal ions, non-opioid analgesic metamizole, non-steroidal anti-inflammatory drug omeprazole, and several drugs used along with TFV treatment. The linear concentration range for TFV determination at GO/GCE and Hg(Ag)FE was found to be 0.3–30.0 µmol L–1 and 0.5–7.0 µmol L–1, respectively. The lowest LOD was calculated for GO/GCE and was equal to 48.6 nmol L–1. The developed procedure was used to detect TFV in pharmaceutical formulations and patient urine samples and has referenced utilization in HPLC studies.
Cow and Ewe Cheeses Made with Saffron: Characterization of Bioactive Compounds and Their Antiproliferative Effect in Cervical Adenocarcinoma (HeLa) and Breast Cancer (MDA-MB-231) Cells
Authors: Ritota Mena , Comitato Raffaella , Manzi Pamela
Published: March 2022

Saffron is a widespread consumed spice containing many phytochemicals. It is often used in dairy technologies to enhance color and flavor of cheeses, but it is also known for its several therapeutic effects, as well as its antiproliferative and anticancer properties. In this study High Performance Liquid Chromatography was used to characterize saffron bioactive compounds in cow and ewe cheeses made with saffron, and the antiproliferative effect of the crocin-rich extracts from cheeses was investigated on different cellular lines (CaCo2, MDA-MB-231 and HeLa) by MTT assay. Crocins were observed in all cheese samples, with the total content ranging between 0.54 and 30.57 mg trans-4-GG/100 g cheese, according to the different cheese making process. Picrocrocin was detected in no cheese (probably due to its degradation during cheese making), while safranal was detected only in one ewe cheese (mainly due to its high volatility). HeLa and MDA-MB-231 cells were sensitive to treatment with crocin-rich extracts from cheeses, while no effect was observed on CaCo2 cells. The chemical environment of the food matrix seems to have a great influence on the crocin antiproliferative effect: the crocin-rich extracts from cheese with both high residual N/protein and fat contents showed increased antiproliferative effect compared to pure crocin (trans-4-GG), but cheeses from different milk species (type of fats and proteins) could also play an important role in modulating crocin’s antiproliferative effects.
The “Historical Materials BAG”: A New Facilitated Access to Synchrotron X-ray Diffraction Analyses for Cultural Heritage Materials at the European Synchrotron Radiation Facility
Authors: Cotte Marine , Gonzalez Victor , Vanmeert Frederik , Monico Letizia , Dejoie Catherine , Burghammer Manfred , Huder Loïc , de Nolf Wout , Fisher Stuart , Fazlic Ida , Chauffeton Christelle , Wallez Gilles , Jiménez Núria , Albert-Tortosa Francesc , Salvadó Nati , Possenti Elena , Colombo Chiara , Ghirardello Marta , Comelli Daniela , Avranovich Clerici Ermanno , Vivani Riccardo , Romani Aldo , Costantino Claudio , Janssens Koen , Taniguchi Yoko , McCarthy Joanne , Reichert Harald , Susini Jean
Published: March 2022

The European Synchrotron Radiation Facility (ESRF) has recently commissioned the new Extremely Brilliant Source (EBS). The gain in brightness as well as the continuous development of beamline instruments boosts the beamline performances, in particular in terms of accelerated data acquisition. This has motivated the development of new access modes as an alternative to standard proposals for access to beamtime, in particular via the “block allocation group” (BAG) mode. Here, we present the recently implemented “historical materials BAG”: a community proposal giving to 10 European institutes the opportunity for guaranteed beamtime at two X-ray powder diffraction (XRPD) beamlines—ID13, for 2D high lateral resolution XRPD mapping, and ID22 for high angular resolution XRPD bulk analyses—with a particular focus on applications to cultural heritage. The capabilities offered by these instruments, the specific hardware and software developments to facilitate and speed-up data acquisition and data processing are detailed, and the first results from this new access are illustrated with recent applications to pigments, paintings, ceramics and wood.
A Simple Model to Predict Loads within Muscle-Tendon Complexes of the Shoulder during Fast Motions
Authors: Mörl Falk , Bradl Ingo
Published: March 2022

The load scenario within the shoulder joint among its muscle–tendon complexes during fast motions is of interest, as it would allow an evaluation of critical, accident-like motions. To enhance knowledge, a modelling approach was carried out and compared to experimental data. Nine subjects were investigated while performing tasks that ranged from easy to demanding. Motions were (1) an easy lift of a small weight, (2) a push against a force measurement device, and (3) a gentle side fall against the immovable force measurement device. Extracted data were the kinematics of the right arm and the contact force on the elbow. A simple direct dynamics shoulder model actuated by Hill-type muscle models was arranged to simulate the three experimental motions. The Hatze-based activation of the muscle models was used without any further simulation of neural regulation. For fast motions, the simple shoulder model predicts well the shoulder angle or contact force values, and data fit well into the variability of the data measured experimentally. Because there was no implementation of more complex neural regulation, slow motions, as performed by the subjects, were, in part, not predicted by the shoulder model. Simple mechanisms can be described by the simple model: When activated, the larger deltoid muscle is able to protect the smaller supraspinatus muscle. Furthermore, in awkward conditions, the gentle side fall against an immovable device alone has enough momentum to damage small muscles.
Green Synthesis of Nitrogen–Doped Carbon Dots from Fresh Tea Leaves for Selective Fe3+ Ions Detection and Cellular Imaging
Authors: Ge Guili , Li Lin , Chen Mingjian , Wu Xu , Yang Yuxin , Wang Dan , Zuo Sicheng , Zeng Zhaoyang , Xiong Wei , Guo Can
Published: March 2022

In this research, we successfully developed a green, economical and effective one–step hydrothermal method for the synthesis of fluorescent nitrogen–doped carbon dots (N–CDs) by utilizing fresh tea leaves and urea as the carbon and nitrogen sources, respectively. The obtained N–CDs were characterized by TEM, XPS and FT–IR. We found that the N–CDs were near–spherical with an average size of about 2.32 nm, and contained abundant oxygen and nitrogen functional groups. The N–CDs exhibited bright blue fluorescence under ultraviolet illumination, with the maximum emission at 455 nm. Meanwhile, the as–prepared N–CDs could be selectively quenched by Fe3+ ions. The quenching of N–CDs is linearly correlated with the concentration of Fe3+ in the range of 0.1–400 μM with a low detection limit of 0.079 μM. Significantly, the N–CDs present excellent biocompatibility and high photostability. The results also depict that multicolor fluorescence is displayed under a fluorescence microscope and successfully applied for the detection of intracellular Fe3+. To sum up, the fluorescent N–CDs are expected to be a sensitive detection probe for Fe3+ in biological systems.