bluuebunny/crossref_metadata_2025 huggingface dataset:
Advanced Molecular and Immunological Diagnostic Methods to Detect SARS-CoV-2 Infection
Authors: Rotondo John Charles , Martini Fernanda , Maritati Martina , Caselli Elisabetta , Gallenga Carla Enrica , Guarino Matteo , De Giorgio Roberto , Mazziotta Chiara , Tramarin Maria Letizia , Badiale Giada , Tognon Mauro , Contini Carlo
Published: June 2022

COVID-19 emerged in late 2019 in China and quickly spread across the globe, causing over 521 million cases of infection and 6.26 million deaths to date. After 2 years, numerous advances have been made. First of all, the preventive vaccine, which has been implemented in record time, is effective in more than 95% of cases. Additionally, in the diagnostic field, there are numerous molecular and antigenic diagnostic kits that are equipped with high sensitivity and specificity. Real Time-PCR-based assays for the detection of viral RNA are currently considered the gold-standard method for SARS-CoV-2 diagnosis and can be used efficiently on pooled nasopharyngeal, or oropharyngeal samples for widespread screening. Moreover, additional, and more advanced molecular methods such as droplet-digital PCR (ddPCR), clustered regularly interspaced short palindromic repeats (CRISPR) and next-generation sequencing (NGS), are currently under development to detect the SARS-CoV-2 RNA. However, as the number of subjects infected with SARS-CoV-2 continuously increases globally, health care systems are being placed under increased stress. Thus, the clinical laboratory plays an important role, helping to select especially asymptomatic individuals who are actively carrying the live replicating virus, with fast and non-invasive molecular technologies. Recent diagnostic strategies, other than molecular methods, have been adopted to either detect viral antigens, i.e., antigen-based immunoassays, or human anti-SARS-CoV-2 antibodies, i.e., antibody-based immunoassays, in nasal or oropharyngeal swabs, as well as in blood or saliva samples. However, the role of mucosal sIgAs, which are essential in the control of viruses entering the body through mucosal surfaces, remains to be elucidated, and in particular the role of the immune response in counteracting SARS-CoV-2 infection, primarily at the site(s) of virus entry that appears to be promising.
Probiotic Potential Lacticaseibacillus casei and Limosilactobacillus fermentum Strains Isolated from Dosa Batter Inhibit α-Glucosidase and α-Amylase Enzymes
Authors: Kumari V. B. Chandana , Huligere Sujay S. , Shbeer Abdullah M. , Ageel Mohammed , M. K. Jayanthi , S. Jagadeep Chandra , Ramu Ramith
Published: June 2022

Fermented food plays a major role in gastrointestinal health, as well as possesses other health benefits, such as beneficiary effects in the management of diabetes. Probiotics are thought to be viable sources for enhancing the microbiome of the human gut. In the present study, using biochemical, physiological, and molecular approaches, the isolated Lactobacillus spp. from dosa batter were identified. The cell-free supernatant (CS), cell-free extract (CE), and intact cells (IC) were evaluated for their inhibitory potential against the carbohydrate hydrolyzing enzymes α-glucosidase and α-amylase. Then, 16S rDNA amplification and sequencing were used to identify the species. A homology search in NCBI database was performed that suggests the isolates are >95% similar to Limosilactobacillus fermentum and Lacticaseibacillus casei. Different standard parameters were used to evaluate the probiotic potential of strains RAMULAB07, RAMULAB08, RAMULAB09, RAMULAB10, RAMULAB11, and RAMULAB12. The strains expressed a significant tolerance to the gastric and intestinal juices with a higher survival rate (>98%). A high adhesion capability was observed by the isolates exhibited through hydrophobicity (>65%), aggregation assays (>75%), and adherence assay on HT-29 cells (>82%) and buccal epithelial cells. In addition, the isolates expressed antibacterial and antibiotic properties. Safety assessments (DNase and hemolytic assay) revealed that the isolates could be classified as safe. α-glucosidase and α-amylase inhibition of the isolates for CS, CE, and IC ranged from 7.50% to 65.01% and 20.21% to 56.91%, respectively. The results suggest that these species have exceptional antidiabetic potential, which may be explained by their use as foods that can have health-enhancing effects beyond basic nutrition.
Influence on Soybean Aphid by the Tripartite Interaction between Soybean, a Rhizobium Bacterium, and an Arbuscular Mycorrhizal Fungus
Authors: Dabré Élisée Emmanuel , Hijri Mohamed , Favret Colin
Published: June 2022

The inoculation of arbuscular mycorrhizal (AM) fungi and rhizobia in legumes has been proven to increase plant growth and yield. To date, studies of the effects of these interactions on phytophagous insects have shown them to be context-dependent depending on the inoculant strain, the plant, and the insect species. Here, we document how a symbiosis involving an AM fungus, Rhizophagus irregularis; a rhizobium, Bradyrhizobium japonicum; and soybean, Glycine max, influences the soybean aphid, Aphis glycines. Soybean co-inoculated with the AM fungus–rhizobium pair increased the plant’s biomass, nodulation, mycorrhizal colonization, nitrogen, and carbon concentrations, but decreased phosphorus concentration. Similar effects were observed with rhizobium alone, with the exception that root biomass was unaffected. With AM fungus alone, we only observed an increase in mycorrhizal colonization and phosphorus concentration. The aphids experienced an increased reproductive rate with the double inoculation, followed by rhizobium alone, whereas no effect was observed with the AM fungus. The size of individual aphids was not affected. Furthermore, we found positive correlation between nitrogen concentration and aphid population density. Our results confirm that co-inoculation of two symbionts can enhance both plant and phytophagous insect performance beyond what either symbiont can contribute alone.
Adaptation of Cyanobacteria to the Endolithic Light Spectrum in Hyper-Arid Deserts
Authors: Murray Bayleigh , Ertekin Emine , Dailey Micah , Soulier Nathan T. , Shen Gaozhong , Bryant Donald A. , Perez-Fernandez Cesar , DiRuggiero Jocelyne
Published: June 2022

In hyper-arid deserts, endolithic microbial communities survive in the pore spaces and cracks of rocks, an environment that enhances water retention and filters UV radiation. The rock colonization zone is enriched in far-red light (FRL) and depleted in visible light. This poses a challenge to cyanobacteria, which are the primary producers of endolithic communities. Many species of cyanobacteria are capable of Far-Red-Light Photoacclimation (FaRLiP), a process in which FRL induces the synthesis of specialized chlorophylls and remodeling of the photosynthetic apparatus, providing the ability to grow in FRL. While FaRLiP has been reported in cyanobacteria from various low-light environments, our understanding of light adaptations for endolithic cyanobacteria remains limited. Here, we demonstrated that endolithic Chroococcidiopsis isolates from deserts around the world synthesize chlorophyll f, an FRL-specialized chlorophyll when FRL is the sole light source. The metagenome-assembled genomes of these isolates encoded chlorophyll f synthase and all the genes required to implement the FaRLiP response. We also present evidence of FRL-induced changes to the major light-harvesting complexes of a Chroococcidiopsis isolate. These findings indicate that endolithic cyanobacteria from hyper-arid deserts use FRL photoacclimation as an adaptation to the unique light transmission spectrum of their rocky habitat.
Nematicidal Effects of Volatile Organic Compounds from Microorganisms and Plants on Plant-Parasitic Nematodes
Authors: Deng Xiaotong , Wang Xin , Li Guohong
Published: June 2022

Plant-parasitic nematodes (PPNs) are one of the most destructive plant pathogens worldwide, and controlling them is extremely challenging. Volatile organic compounds (VOCs), which naturally exist in plants and microorganisms, play an important role in the biological control of PPNs and are considered potential substances for the development of commercial nematicides. This paper summarizes the VOCs produced by microorganisms and plants as well as their toxic effects on PPNs. VOCs from 26 microbial strains and 51 plants that are active against nematodes from over the last decade were reviewed. Furthermore, the mechanisms of toxicity of some VOCs against PPNs are also illustrated.
Chlorpromazine, a Clinically Approved Drug, Inhibits SARS-CoV-2 Nucleocapsid-Mediated Induction of IL-6 in Human Monocytes
Authors: Karwaciak Iwona , Karaś Kaja , Sałkowska Anna , Pastwińska Joanna , Ratajewski Marcin
Published: June 2022

The COVID-19 pandemic, caused by the rapidly spreading SARS-CoV-2 virus, led to the unprecedented mobilization of scientists, resulting in the rapid development of vaccines and potential pharmaceuticals. Although COVID-19 symptoms are moderately severe in most people, in some cases the disease can result in pneumonia and acute respiratory failure as well as can be fatal. The severe course of COVID-19 is associated with a hyperinflammatory state called a cytokine storm. One of the key cytokines creating a proinflammatory environment is IL-6, which is secreted mainly by monocytes and macrophages. Therefore, this cytokine has become a target for some therapies that inhibit its biological action; however, these therapies are expensive, and their availability is limited in poorer countries. Thus, new cheaper drugs that can overcome the severe infections of COVID-19 are needed. Here, we show that chlorpromazine inhibits the expression and secretion of IL-6 by monocytes activated by SARS-CoV-2 virus nucleocapsid protein and affects the activity of NF-κB and MEK/ERK signaling. Our results, including others, indicate that chlorpromazine, which has been used for several decades as a neuroleptic, exerts antiviral and immunomodulatory activity, is safe and inexpensive, and might be a desirable drug to support the therapy of patients with COVID-19.
New Terpenoids from Potentilla freyniana Bornm. and Their Cytotoxic Activities
Authors: Wu Jia , Zhang Zai-Qi , Zhou Xu-Dong , Yao Qing-Ying , Chen Zhu-Liang , Chu Ling-Ling , Yu Huang-He , Yang Yu-Pei , Li Bin , Wang Wei
Published: June 2022

Two new A-ring contracted triterpenoids, madengaisu A and madengaisu B, and one undescribed ent-kaurane diterpenoid, madengaisu C, along with 20 known compounds were isolated from the roots of Potentilla freyniana Bornm. The structures were elucidated using extensive spectroscopic techniques, including 1D and 2D-NMR, HR-ESI-MS, ECD spectra, IR, and UV analysis. Moreover, all isolated constituents were evaluated for their anti-proliferative activity against RA-FLS cells and cytotoxic activities against the human cancer cell lines Hep-G2, HCT-116, BGC-823, and MCF-7. Ursolic acid and pomolic acid displayed moderate inhibitory activity in RA-FLS cells with IC50 values of 24.63 ± 1.96 and 25.12 ± 1.97 μM, respectively. Hyptadienic acid and 2α,3β-dihydroxyolean-12-en-28-oic acid 28-O-β-d-glucopyranoside exhibited good cytotoxicity against Hep-G2 cells with IC50 values of 25.16 ± 2.55 and 17.66 ± 1.82 μM, respectively. In addition, 2α,3β-dihydroxyolean-13(18)-en-28-oic acid and alphitolic acid were observed to inhibit HCT-116 cells (13.25 ± 1.65 and 21.62 ± 0.33 μM, respectively), while madengaisu B and 2α,3β-dihydroxyolean-13(18)-en-28-oic acid showed cytotoxic activities against BGC-823 cells with IC50 values of 24.76 ± 0.94 and 26.83 ± 2.52 μM, respectively, which demonstrated that triterpenes from P. freyniana may serve as therapeutic agents for RA and cancer treatment.
Effect of Ylang-Ylang (Cananga odorata Hook. F. & Thomson) Essential Oil on Acute Inflammatory Response In Vitro and In Vivo
Authors: de Freitas Junior Robson Araújo , Lossavaro Paloma Kênia de Moraes Berenguel , Kassuya Cândida Aparecida Leite , Paredes-Gamero Edgar Julian , Farias Júnior Nelson Carvalho , Souza Maria Inês Lenz , Silva-Comar Francielli Maria de Souza , Cuman Roberto Kenji Nakamura , Silva Denise Brentan , Toffoli-Kadri Mônica Cristina , Silva-Filho Saulo Euclides
Published: June 2022

The aim of this study is to evaluate the phytochemical profile, oral acute toxicity, and the effect of ylang-ylang (Cananga odorata Hook. F. & Thomson) essential oil (YEO) on acute inflammation. YEO was analyzed by gas chromatography/mass spectrometry. For in vitro tests, YEO was assessed using cytotoxicity, neutrophil chemotaxis induced by N-formyl methionyl leucyl phenylalanine (fMLP), and phagocytic activity tests. YEO was orally administered in zymosan-induced peritonitis, carrageenan-induced leukocyte rolling, and adhesion events in the in situ microcirculation model and in carrageenan-induced paw edema models. YEO (2000 mg/kg) was also tested using an acute toxicity test in Swiss mice. YEO showed a predominance of benzyl acetate, linalool, benzyl benzoate, and methyl benzoate. YEO did not present in vitro cytotoxicity. YEO reduced the in vitro neutrophil chemotaxis induced by fMLP and reduced the phagocytic activity. The oral treatment with YEO reduced the leukocyte recruitment and nitric oxide production in the zymosan-induced peritonitis model, reduced rolling and adherent leukocyte number induced by carrageenan in the in situ microcirculation model, and reduced carrageenan-induced edema and mechanical hyperalgesia. YEO did not present signs of toxicity in the acute toxicity test. In conclusion, YEO affected the leukocyte activation, and presented antiedematogenic, anti-hyperalgesic, and anti-inflammatory properties.
Review on the Pharmacological Properties of Phillyrin
Authors: Zhou Chenyu , Lu Mengya , Cheng Jialei , Rohani Emelda Rosseleena , Hamezah Hamizah Shahirah , Han Rongchun , Tong Xiaohui
Published: June 2022

Phillyrin is an effective lignan glycoside extracted from a traditional Chinese medicine Forsythia suspensa (Thunb.) Vahl (Oleaceae). It mainly exists in the roots, stems, leaves and fruits of the plant, with the highest content in the leaves. In terms of its medicinal application, there are a large number of experimental data proving its pharmacological effects in vitro and in animal models, such as anti-inflammatory, anti-obesity, anti-tumor, etc. Furthermore, pharmacokinetic experiments have also shown phillyrin’s high effectiveness and low toxicity. Despite more than one thousand studies in the literature on phillyrin retrievable from Web of Science, PubMed, and CNKI, few reviews on its pharmacological activities have been presented conclusively. In this paper, we aimed to summarize the pharmacological and pharmacokinetic characteristics of phillyrin from the current literature, focusing on its anti-inflammatory, anti-aging, antiviral, antibacterial, hepatoprotective and anti-cancer effects, hoping to come up with new insights for its application as well as future studies.
The Intervention of Prebiotics on Depression via the Gut–Brain Axis
Authors: He Qinghui , Si Congcong , Sun Zhenjiao , Chen Yuhui , Zhang Xin
Published: June 2022

The imbalance of intestinal microbiota can cause the accumulation of endotoxin in the main circulation system of the human body, which has a great impact on human health. Increased work and life pressure have led to a rise in the number of people falling into depression, which has also reduced their quality of life. The gut–brain axis (GBA) is closely related to the pathological basis of depression, and intestinal microbiota can improve depressive symptoms through GBA. Previous studies have proven that prebiotics can modulate intestinal microbiota and thus participate in human health regulation. We reviewed the regulatory mechanism of intestinal microbiota on depression through GBA, and discussed the effects of prebiotics, including plant polysaccharides and polyphenols on the regulation of intestinal microbiota, providing new clues for the prevention and treatment of depression.
Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1′-(2′-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives
Authors: Villa-Martínez Cesar A. , Magaña-Vergara Nancy E. , Rodríguez Mario , Mojica-Sánchez Juan P. , Ramos-Organillo Ángel A. , Barroso-Flores Joaquín , Padilla-Martínez Itzia I. , Martínez-Martínez Francisco J.
Published: June 2022

Intramolecular charge transfer (ICT) effects are responsible for the photoluminescent properties of coumarins. Hence, optical properties with different applications can be obtained by ICT modulation. Herein, four 3-acetyl-2H-chromen-2-ones (1a–d) and their corresponding fluorescent hybrids 3- (phenylhydrazone)-chromen-2-ones (2a–d) were synthesized in 74–65% yields. The UV-Vis data were in the 295–428 nm range. The emission depends on the substituent in position C-7 bearing electron-donating groups. Compounds 1b–d showed good optical properties due to the D-π-A structural arrangement. In compounds 2a–d, there is a quenching effect of fluorescence in solution. However, in the solid, an increase is shown due to an aggregation-induced emission (AIE) effect given by the rotational restraints and stacking in the crystal. Computational calculations of the HOMO-LUMO orbitals indicate high absorbance and emission values of the molecules, and gap values represent the bathochromic effect and the electronic efficiency of the compounds. Compounds 1a–d and 2a–d are good candidates for optical applications, such as OLEDs, organic solar cells, or fluorescence markers.
Regiospecific Hydrogenation of Bromochalcone by Unconventional Yeast Strains
Authors: Łużny Mateusz , Kaczanowska Dagmara , Gawdzik Barbara , Wzorek Alicja , Pawlak Aleksandra , Obmińska-Mrukowicz Bożena , Dymarska Monika , Kozłowska Ewa , Kostrzewa-Susłow Edyta , Janeczko Tomasz
Published: June 2022

This research aimed to select yeast strains capable of the biotransformation of selected 2′-hydroxybromochalcones. Small-scale biotransformations were carried out using four substrates obtained by chemical synthesis (2′-hydroxy-2″-bromochalcone, 2′-hydroxy-3″-bromochalcone, 2′-hydroxy-4″-bromochalcone and 2′-hydroxy-5′-bromochalcone) and eight strains of non-conventional yeasts. Screening allowed for the determination of the substrate specificity of selected microorganisms and the selection of biocatalysts that carried out the hydrogenation of tested compounds in the most effective way. It was found that the position of the bromine atom has a crucial influence on the degree of substrate conversion by the tested yeast strains. As a result of the biotransformation of the 2′-hydroxybromochalcones, the corresponding 2′-hydroxybromodihydrochalcones were obtained. The products obtained belong to the group of compounds with high potential as precursors of sweet substances.
The Relevance of Experimental Charge Density Analysis in Unraveling Noncovalent Interactions in Molecular Crystals
Authors: Thomas Sajesh P. , Dikundwar Amol G. , Sarkar Sounak , Pavan Mysore S. , Pal Rumpa , Hathwar Venkatesha R. , Row Tayur N. Guru
Published: June 2022

The work carried out by our research group over the last couple of decades in the context of quantitative crystal engineering involves the analysis of intermolecular interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding using experimental charge density methodology is reviewed. The focus is to extract electron density distribution in the intermolecular space and to obtain guidelines to evaluate the strength and directionality of such interactions towards the design of molecular crystals with desired properties. Following the early studies on halogen bonding interactions, several “sigma-hole” interaction types with similar electrostatic origins have been explored in recent times for their strength, origin, and structural consequences. These include interactions such as carbon (tetrel) bonding, pnicogen bonding, chalcogen bonding, and halogen bonding. Experimental X-ray charge density analysis has proved to be a powerful tool in unraveling the strength and electronic origin of such interactions, providing insights beyond the theoretical estimates from gas-phase molecular dimer calculations. In this mini-review, we outline some selected contributions from the X-ray charge density studies to the field of non-covalent interactions (NCIs) involving elements of the groups 14–17 of the periodic table. Quantitative insights into the nature of these interactions obtained from the experimental electron density distribution and subsequent topological analysis by the quantum theory of atoms in molecules (QTAIM) have been discussed. A few notable examples of weak interactions have been presented in terms of their experimental charge density features. These examples reveal not only the strength and beauty of X-ray charge density multipole modeling as an advanced structural chemistry tool but also its utility in providing experimental benchmarks for the theoretical studies of weak interactions in crystals.
Impact of the Cooking Process on Metabolite Profiling of Acanthocereus tetragonus, a Plant Traditionally Consumed in Mexico
Authors: Cornejo-Campos Jaqueline , Gómez-Aguirre Yenny Adriana , Velázquez-Martínez José Rodolfo , Ramos-Herrera Oscar Javier , Chávez-Murillo Carolina Estefanía , Cruz-Sosa Francisco , Areche Carlos , Cabañas-García Emmanuel
Published: June 2022

Acanthocereus tetragonus (L.) Hummelinck is used as an alternative food source in some Mexican communities. It has been shown that the young stems of A. tetragonus provide crude protein, fiber, and essential minerals for humans. In this work, we analyzed the phytochemical profile, the total phenolic content (TPC), and the antioxidant activity of cooked and crude samples of A. tetragonus to assess its functional metabolite contribution to humans. The phytochemical profile was analyzed using Ultra-High-Performance Liquid Chromatography coupled to High-Resolution Mass Spectrometry (UHPLC-PDA-HESI-Orbitrap-MS/MS). Under the proposed conditions, 35 metabolites were separated and tentatively identified. Of the separated metabolites, 16 occurred exclusively in cooked samples, 6 in crude samples, and 9 in both crude and cooked samples. Among the detected compounds, carboxylic acids, such as threonic, citric, and malic acids, phenolic acids, and glycosylated flavonoids (luteolin-O-rutinoside) were detected. The TPC and antioxidant activity were analyzed using the Folin–Ciocalteu method and the 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical inhibition method, respectively. The TPC and antioxidant activity were significantly reduced in the cooked samples. We found that some metabolites remained intact after the cooking process, suggesting that A. tetragonus represents a source of functional metabolites for people who consume this plant species.
CRFalign: A Sequence-Structure Alignment of Proteins Based on a Combination of HMM-HMM Comparison and Conditional Random Fields
Authors: Lee Sung Jong , Joo Keehyoung , Sim Sangjin , Lee Juyong , Lee In-Ho , Lee Jooyoung
Published: June 2022

Sequence–structure alignment for protein sequences is an important task for the template-based modeling of 3D structures of proteins. Building a reliable sequence–structure alignment is a challenging problem, especially for remote homologue target proteins. We built a method of sequence–structure alignment called CRFalign, which improves upon a base alignment model based on HMM-HMM comparison by employing pairwise conditional random fields in combination with nonlinear scoring functions of structural and sequence features. Nonlinear scoring part is implemented by a set of gradient boosted regression trees. In addition to sequence profile features, various position-dependent structural features are employed including secondary structures and solvent accessibilities. Training is performed on reference alignments at superfamily levels or twilight zone chosen from the SABmark benchmark set. We found that CRFalign method produces relative improvement in terms of average alignment accuracies for validation sets of SABmark benchmark. We also tested CRFalign on 51 sequence–structure pairs involving 15 FM target domains of CASP14, where we could see that CRFalign leads to an improvement in average modeling accuracies in these hard targets (TM-CRFalign ≃42.94%) compared with that of HHalign (TM-HHalign ≃39.05%) and also that of MRFalign (TM-MRFalign ≃36.93%). CRFalign was incorporated to our template search framework called CRFpred and was tested for a random target set of 300 target proteins consisting of Easy, Medium and Hard sets which showed a reasonable template search performance.
The Chemistry of Sustainable Energy Conversion and Storage
Authors: Xia Guanglin
Published: June 2022

The long-term environmental side-effects and finite supply of fossil fuels, which dominate the energy resources in our daily lives, require a transition to renewable and clean energy resources [...]
Candelilla Wax Extracted by Traditional Method and an Ecofriendly Process: Assessment of Its Chemical, Structural and Thermal Properties
Authors: Núñez-García Itzel C. , Rodríguez-Flores Linda G. , Guadiana-De-Dios Michelle H. , González-Hernández María D. , Martínez-Ávila Guillermo C. G. , Gallegos-Infante José A. , González-Laredo Rubén , Rosas-Flores Walfred , Martínez-Gómez Victor J. , Rojas Romeo , Villanueva-Fierro Ignacio , Rutiaga-Quiñones Miriam
Published: June 2022

A comparative study was carried out on the chemical, structural and thermal properties of candelilla wax from four wax-producing communities in Mexico, which was obtained by two extraction processes, the conventional one using sulfuric acid (SA) and an eco-friendly alternative process using citric acid (CA) as the extracting agent. The waxes were analyzed by basic chemistry (acidity, saponification, ester indexes, and others), color, Fourier transform infrared spectroscopy (FTIR), Raman micro-spectroscopy, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and hardness and brittleness measurements. The waxes obtained by the environmentally friendly process showed differences in their physicochemical properties when compared to waxes from the conventional process. In addition, they showed some improvements, such as lighter shades and harder waxes, suggesting that the new environmentally friendly process is a viable option.
Improved Fire Retardancy of Cellulose Fibres via Deposition of Nitrogen-Modified Biopolyphenols
Authors: Pöhler Tiina , Widsten Petri , Hakkarainen Tuula
Published: June 2022

Driven by concerns over the health and environmental impacts of currently used fire retardants (FRs), recent years have seen strong demand for alternative safer and sustainable bio-based FRs. In this paper, we evaluated the potential of nitrogen-modified biopolyphenols as FRs for cellulosic natural fibres that could be used in low-density cellulose insulations. We describe the preparation and characterisation of nitrogen-modified lignin and tannin containing over 10% nitrogen as well as the treatment of cellulose pulp fibres with combinations of lignin or tannin and adsorption-enhancing retention aids. Combining lignin or tannin with a mixture of commercial bio-based flocculant (cationised tannin) and anionic retention chemical allowed for a nearly fourfold increase in lignin adsorption onto cellulosic pulp. The nitrogen-modified biopolyphenols showed significant improvement in heat release parameters in micro-scale combustion calorimetry (MCC) testing compared with their unmodified counterparts. Moreover, the adsorption of nitrogen-modified lignin or tannin onto cellulose fibres decreased the maximum heat release rate and total heat release compared with cellulose reference by 15–23%. A further positive finding was that the temperature at the peak heat release rate did not change. These results show the potential of nitrogen-modified biopolyphenols to improve fire-retarding properties of cellulosic products.
UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups
Authors: Conradie Marrigje M.
Published: June 2022

A series of tris(β-diketonato)iron(III) complexes, with the β-diketonato ligand bearing different substituent groups, have been synthesized and characterized by Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and mass spectroscopic methods. The maximum band UV-Vis absorption wavelengths of the tris(β-diketonato)iron(III) complexes were in the range of 270–380 nm. The complexes have very good solubility in various solvents such as chloroform, dichloromethane, ethyl acetate, tetrahydrofurane, dimethylsulphoxide and dimethylformamide. After the syntheses and characterization processes, spectroscopic and electrochemical properties of these tris(β-diketonato)iron(III) complexes were investigated. A density functional theory (DFT) study related to the spectroscopic and electrochemical properties of the tris(β-diketonato)iron(III) complexes was used to investigate the possible application of these complexes as dye sensitizers or redox mediators in dye-sensitized solar cells.
Natural-like Chalcones with Antitumor Activity on Human MG63 Osteosarcoma Cells
Authors: Rossi Martina , Cappadone Concettina , Picone Giovanna , Bisi Alessandra , Farruggia Giovanna , Belluti Federica , Blasi Paolo , Gobbi Silvia , Malucelli Emil
Published: June 2022

Osteosarcoma (OS) is a malignant disease characterized by poor prognosis due to a high incidence of metastasis and chemoresistance. Recently, Licochalcone A (Lic-A) has been reported as a promising agent against OS. Starting from chalcones selected from a wide in-house library, a new series was designed and synthetized. The antitumor activity of the compounds was tested on the MG63 OS cell line through the innovative Quantitative Phase Imaging technique and MTT assay. To further investigate the biological profile of active derivatives, cell cycle progression and apoptosis induction were evaluated. An earlier and more consistent arrest in the G2-M phase with respect to Lic-A was observed. Moreover, apoptosis was assessed by Annexin V staining as well as by the detection of typical morphological features of apoptotic cells. Among the selected compounds, 1e, 1q, and 1r proved to be the most promising antitumor molecules. This study pointed out that an integrated methodological approach may constitute a valuable platform for the rapid screening of large series of compounds.
Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials
Authors: Liu Yan , An Chongwei , Liu Ning , Wang Minchang , Ye Baoyun , Liao Dongjie
Published: June 2022

The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.
Non-Destructive Analysis of Chlorpheniramine Maleate Tablets and Granules by Chemometrics-Assisted Attenuated Total Reflectance Infrared Spectroscopy
Authors: Phechkrajang Chutima , Khongkaew Putthiporn , Limwikrant Waree , Jaturanpinyo Montree
Published: June 2022

Non-destructive analysis of chlorpheniramine maleate (CPM), pharmaceutical tablets, and granules was conducted by chemometrics-assisted attenuated total reflectance infrared spectroscopy (ATR-IR). For tablets, an optimum PLSR model with eight latent factors was obtained from area-normalized and standard normal variate (SNV) pretreated ATR-IR spectral data with correlation coefficients (R2) of calibration and cross-validation of 0.9716 and 0.9602, respectively. The model capability for the 42 test set samples was proven with R2 between the reference and model prediction values of 0.9632, and a root-mean-square error of prediction (RMSEP) of 1.7786. The successive PLSR model for granules was constructed from SNV and first derivative pretreated ATR-IR spectral data with two latent factors and correlation coefficients (R2) of calibration and cross-validation of 0.9577 and 0.9450, respectively.
Catalytic Enantioselective Cyclopropylalkynylation of Aldimines Generated In Situ from α-Amido Sulfones
Authors: Monleón Alicia , Blay Gonzalo , Pedro José R.
Published: June 2022

A convenient procedure of synthesis of N-carbamoyl-protected propargylic amines substituted with a cyclopropyl group from α-amido sulfones and cyclopropylacetylene is described. The reaction is catalyzed by a chiral BINOL-type zinc complex and provides the corresponding products in good yields and enantioselectivities.
Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove
Authors: Jia Qizhang , Venton B. Jill , DuBay Kateri H.
Published: June 2022

Advanced carbon microelectrodes, including many carbon-nanotube (CNT)-based electrodes, are being developed for the in vivo detection of neurotransmitters such as dopamine (DA). Our prior simulations of DA and dopamine-o-quinone (DOQ) on pristine, flat graphene showed rapid surface diffusion for all adsorbed species, but it is not known how CNT surfaces affect dopamine adsorption and surface diffusivity. In this work, we use molecular dynamics simulations to investigate the adsorbed structures and surface diffusion dynamics of DA and DOQ on CNTs of varying curvature and helicity. In addition, we study DA dynamics in a groove between two aligned CNTs to model the spatial constraints at the junctions within CNT assemblies. We find that the adsorbate diffusion on a solvated CNT surface depends upon curvature. However, this effect cannot be attributed to changes in the surface energy roughness because the lateral distributions of the molecular adsorbates are similar across curvatures, diffusivities on zigzag and armchair CNTs are indistinguishable, and the curvature dependence disappears in the absence of solvent. Instead, adsorbate diffusivities correlate with the vertical placement of the adsorbate’s moieties, its tilt angle, its orientation along the CNT axis, and the number of waters in its first hydration shell, all of which will influence its effective hydrodynamic radius. Finally, DA diffuses into and remains in the groove between a pair of aligned and solvated CNTs, enhancing diffusivity along the CNT axis. These first studies of surface diffusion on a CNT electrode surface are important for understanding the changes in diffusion dynamics of dopamine on nanostructured carbon electrode surfaces.
Carotenoid Recovery from Tomato Processing By-Products through Green Chemistry
Authors: Szabo Katalin , Teleky Bernadette-Emőke , Ranga Floricuta , Roman Ioana , Khaoula Hattab , Boudaya Emna , Ltaief Amina Ben , Aouani Wael , Thiamrat Mangkorn , Vodnar Dan Cristian
Published: June 2022

The recovery of bioactive compounds from agro-industry-derived by-products sustains circular economy principles by encouraging maximized recycling and minimized waste. Tomato processing by-products are abundant in carotenoids, which have several health-promoting properties, and their reintegration into functional food products represents a major interest for scientists and manufacturers. In the present study, carotenoids were recovered from tomato processing by-products based on the principles of green chemistry by using generally recognized as safe (GRAS) solvents, freeze-drying as pretreatment, and ultrasound in the recovery procedure. Spectrophotometric measurements and HPLC were used to identify and quantify total and individual carotenoids from the extracts. The highest values for lycopene (1324.89 µg/g dw) were obtained when ethyl lactate was applied as a solvent, followed by ethyl acetate with slightly smaller differences (1313.54 µg/g dw). The extracts obtained from freeze-dried samples presented significantly lower amounts of lycopene, indicating that carotenoids are highly susceptible to degradation during lyophilization. Flaxseed, grape seed, and hempseed oils were enriched with carotenoids and their rheological measurements showed favorable viscoelastic properties, especially hempseed and flaxseed oil, with viscosity under 50 mPa·s. Considering the results and the economic perspective of carotenoid recovery from tomato processing by-products, ethyl acetate is suitable, sustainable, and environmentally friendly for carotenoid extraction.
Synthesis and Activity of Triazole-Adenosine Analogs as Protein Arginine Methyltransferase 5 Inhibitors
Authors: Brown Tyler , Cao Mengtong , Zheng Y. George
Published: June 2022

Protein arginine methyltransferase 5 (PRMT5) is an attractive molecular target in anticancer drug discovery due to its extensive involvement in transcriptional control, RNA processing, and other cellular pathways that are causally related to tumor initiation and progression. In recent years, various compounds have been screened or designed to target either the substrate- or cofactor-binding site of PRMT5. To expand the diversity of chemotypes for inhibitory binding to PRMT5 and other AdoMet-dependent methyltransferases, in this work, we designed a series of triazole-containing adenosine analogs aimed at targeting the cofactor-binding site of PRMT5. Triazole rings have commonly been utilized in drug discovery due to their ease of synthesis and functionalization as bioisosteres of amide bonds. Herein, we utilized the electronic properties of the triazole ring as a novel way to specifically target the cofactor-binding site of PRMT5. A total of about 30 compounds were synthesized using the modular alkyne-azide cycloaddition reaction. Biochemical tests showed that these compounds exhibited inhibitory activity of PRMT5 at varying degrees and several showed single micromolar potency, with clear selectivity for PRMT5 over PRMT1. Docking-based structural analysis showed that the triazole ring plays a key role in binding to the characteristic residue Phe327 in the active pocket of PRMT5, explaining the compounds’ selectivity for this type-II enzyme. Overall, this work provides new structure–activity relationship information on the design of AdoMet analogs for selective inhibition of PRMT5. Further structural optimization work will further improve the potency of the top leads.
Crocodile Oil Modulates Inflammation and Immune Responses in LPS-Stimulated RAW 264.7 Macrophages
Authors: Ngernjan Metas , Ontawong Atcharaporn , Lailerd Narissara , Mengamphan Kriangsak , Sarapirom Sureeporn , Amornlerdpison Doungporn
Published: June 2022

Crocodile oil (CO) is generated from the fatty tissues of crocodiles as a by-product of commercial aquaculture. CO is extensively applied in the treatment of illnesses including asthma, emphysema, skin ulcers, and cancer, as well as wound healing. Whether CO has anti-inflammatory properties and encourages an immune response remains uncertain. The impact of CO on inflammatory conditions in lipopolysaccharide (LPS)-stimulated RAW 264.7 cells and the mechanisms behind it were examined in this work. Cells were treated with 0.125–2% CO dissolved in 0.5% propylene glycol with or without LPS. The production and expression of inflammatory cytokines and mediators were also examined in this research. CO reduced the synthesis and gene expression of interleukin-6 (IL-6). Consistently, CO inhibited the expression and synthesis of inflammatory markers including cyclooxygenase-2 (COX-2), prostaglandin E2 (PGE2), nitric oxide (NO), and nuclear factor kappa B (NF-κB). Furthermore, CO reduced the effects of DNA damage. CO also increased the cell-cycle regulators, cyclins D2 and E2, which improved the immunological response. CO might thus be produced as a nutraceutical supplement to help avoid inflammatory diseases.
Nano-Structured Ridged Micro-Filaments (≥100 µm Diameter) Produced Using a Single Step Strategy for Improved Bone Cell Adhesion and Proliferation in Textile Scaffolds
Authors: Behary Nemeshwaree , Eap Sandy , Cayla Aurélie , Chai Feng , Benkirane-Jessel Nadia , Campagne Christine
Published: June 2022

Textile scaffolds that are either 2D or 3D with tunable shapes and pore sizes can be made through textile processing (weaving, knitting, braiding, nonwovens) using microfilaments. However, these filaments lack nano-topographical features to improve bone cell adhesion and proliferation. Moreover, the diameter of such filaments should be higher than that used for classical textiles (10–30 µm) to enable adhesion and the efficient spreading of the osteoblast cell (>30 µm diameter). We report, for the first time, the fabrication of biodegradable nanostructured cylindrical PLLA (poly-L-Lactic acid) microfilaments of diameters 100 µm and 230 µm, using a single step melt-spinning process for straightforward integration of nano-scale ridge-like structures oriented in the fiber length direction. Appropriate drawing speed and temperature used during the filament spinning allowed for the creation of instabilities giving rise to nanofibrillar ridges, as observed by AFM (Atomic Force Microscopy). These micro-filaments were hydrophobic, and had reduced crystallinity and mechanical strength, but could still be processed into 2D/3D textile scaffolds of various shapes. Biological tests carried out on the woven scaffolds made from these nano-structured micro filaments showed excellent human bone cell MG 63 adhesion and proliferation, better than on smooth 30 µm- diameter fibers. Elongated filopodia of the osteoblast, intimately anchored to the nano-structured filaments, was observed. The filaments also induced in vitro osteogenic expression, as shown by the expression of osteocalcin and bone sialoprotein after 21 days of culture. This work deals with the fabrication of a new generation of nano-structured micro-filament for use as scaffolds of different shapes suited for bone cell engineering.
Synthesis of Superhydrophobic Cellulose Stearoyl Ester for Oil/Water Separation
Authors: Yang Qian , Su Weiyin , Hu Jianquan , Xu Yan , Liu Zhong , Hui Lanfeng
Published: June 2022

Developing fluorine-free superhydrophobic and biodegradable materials for oil/water separation has already become an irresistible trend. In this paper, we designed two biopolymer oil/water separation routes based on cellulose stearoyl ester (CSE), which was obtained via the acylation reaction between dissolving pulp and stearoyl chloride homogeneously. The CSE showed a superhydrophobic property, which could selectively adsorb oil from the oil/water mixture. Additionally, the CSE was emulsified with an oxidized starch (OS) solution, and the resulting latex was used to impregnate commercial, filter base paper, finally obtaining a hydrophobic and oleophilic membrane. The SEM revealed the membrane had hierarchical micro/nanostructures, while the water contact angle indicated the low surface energy of the membrane, all of which were attributed to the CSE. The membrane had high strength and long durability due to the addition of OS/CSE, and the separation efficiency was more than 99% even after ten repeated uses.
Pt Modified Sb2Te3 Alloy Ensuring High−Performance Phase Change Memory
Authors: Qiao Yang , Zhao Jin , Sun Haodong , Song Zhitang , Xue Yuan , Li Jiao , Song Sannian
Published: June 2022

Phase change memory (PCM), due to the advantages in capacity and endurance, has the opportunity to become the next generation of general−purpose memory. However, operation speed and data retention are still bottlenecks for PCM development. The most direct way to solve this problem is to find a material with high speed and good thermal stability. In this paper, platinum doping is proposed to improve performance. The 10-year data retention temperature of the doped material is up to 104 °C; the device achieves an operation speed of 6 ns and more than 3 × 105 operation cycles. An excellent performance was derived from the reduced grain size (10 nm) and the smaller density change rate (4.76%), which are less than those of Ge2Sb2Te5 (GST) and Sb2Te3. Hence, platinum doping is an effective approach to improve the performance of PCM and provide both good thermal stability and high operation speed.
Green Synthesis of Silver Nanoparticles Using Aqueous Citrus limon Zest Extract: Characterization and Evaluation of Their Antioxidant and Antimicrobial Properties
Authors: Khane Yasmina , Benouis Khedidja , Albukhaty Salim , Sulaiman Ghassan M. , Abomughaid Mosleh M. , Al Ali Amer , Aouf Djaber , Fenniche Fares , Khane Sofiane , Chaibi Wahiba , Henni Abdallah , Bouras Hadj Daoud , Dizge Nadir
Published: June 2022

The current work concentrated on the green synthesis of silver nanoparticles (AgNPs) through the use of aqueous Citruslimon zest extract, optimizing the different experimental factors required for the formation and stability of AgNPs. The preparation of nanoparticles was confirmed by the observation of the color change of the mixture of silver nitrate, after the addition of the plant extract, from yellow to a reddish-brown colloidal suspension and was established by detecting the surface plasmon resonance band at 535.5 nm, utilizing UV-Visible analysis. The optimum conditions were found to be 1 mM of silver nitrate concentration, a 1:9 ratio extract of the mixture, and a 4 h incubation period. Fourier transform infrared spectroscopy spectrum indicated that the phytochemicals compounds present in Citrus limon zest extract had a fundamental effect on the production of AgNPs as a bio-reducing agent. The morphology, size, and elemental composition of AgNPs were investigated by zeta potential (ZP), dynamic light scattering (DLS), SEM, EDX, X-ray diffraction (XRD), and transmission electron microscopy (TEM) analysis, which showed crystalline spherical silver nanoparticles. In addition, the antimicrobial and antioxidant properties of this bioactive silver nanoparticle were also investigated. The AgNPs showed excellent antibacterial activity against one Gram-negative pathogens bacteria, Escherichia coli, and one Gram-positive bacteria, Staphylococcus aureus, as well as antifungal activity against Candida albicans. The obtained results indicate that the antioxidant activity of this nanoparticle is significant. This bioactive silver nanoparticle can be used in biomedical and pharmacological fields.
Effect of Voidage on the Collapsing Bed Dynamics of Fine Particles: A Detailed Region-Wise Study
Authors: Ali Syed Sadiq , Arsad Agus , Roberts Kenneth L. , Asif Mohammad
Published: June 2022

Bed collapse experiments provide vital information about fluidized bed hydrodynamics. In this study, the region-wise bed collapse dynamics of glass beads, titania (TiO2), and hydrophilic nanosilica (SiO2) particles with widely different voidages (ε) of 0.38, 0.80, and 0.98, respectively, were carefully investigated. These particles belonged to different Geldart groups and exhibited varied hysteresis phenomena and fluidization indices. The local collapse dynamics in the lower, lower-middle, upper-middle, and upper regions were carefully monitored in addition to the distributor pressure drop to obtain greater insight into the deaeration behavior of the bed. While the collapse dynamics of glass beads revealed high bed homogeneity, the upper middle region controlled the collapse process in the case of titania due to the size-based segregation along the bed height. The segregation behavior was very strong for nanosilica, with the slow settling fine agglomerates in the upper bed regions controlling its collapse dynamics. The collapse time of the upper region was 25 times slower than that of the lower region containing mainly large agglomerates. The spectral analysis confirmed the trend that was observed in the pressure transients. The clear presence of high frequency events at 20 and 40 Hz was observed in the nanosilica due to agglomerate movements. The residual air exiting the plenum was strongly affected by the bed voidage, being lowest for the nanosilica and highest for the glass beads.