bluuebunny/crossref_metadata_2025 huggingface dataset:
Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics Simulation
Authors: Alzain Abdulrahim A. , Mukhtar Rua M. , Abdelmoniem Nihal , Elbadwi Fatima A. , Hussien Amira , Garelnabi Elrashied A. E. , Osman Wadah , Sherif Asmaa E. , Khedr Amgad I. M. , Ghazawi Kholoud F. , Samman Waad A. , Ibrahim Sabrin R. M. , Mohamed Gamal A. , Ashour Ahmed
Published: May 2023

Schistosomiasis is a neglected tropical disease with a significant socioeconomic impact. It is caused by several species of blood trematodes from the genus Schistosoma, with S. mansoni being the most prevalent. Praziquantel (PZQ) is the only drug available for treatment, but it is vulnerable to drug resistance and ineffective in the juvenile stage. Therefore, identifying new treatments is crucial. SmHDAC8 is a promising therapeutic target, and a new allosteric site was discovered, providing the opportunity for the identification of a new class of inhibitors. In this study, molecular docking was used to screen 13,257 phytochemicals from 80 Saudi medicinal plants for inhibitory activity on the SmHDAC8 allosteric site. Nine compounds with better docking scores than the reference were identified, and four of them (LTS0233470, LTS0020703, LTS0033093, and LTS0028823) exhibited promising results in ADMET analysis and molecular dynamics simulation. These compounds should be further explored experimentally as potential allosteric inhibitors of SmHDAC8.
Genome-Based Characterization of Hybrid Shiga Toxin-Producing and Enterotoxigenic Escherichia coli (STEC/ETEC) Strains Isolated in South Korea, 2016–2020
Authors: Lee Woojung , Kim Min-Hee , Sung Soohyun , Kim Eiseul , An Eun Sook , Kim Seung Hwan , Kim Soon Han , Kim Hae-Yeong
Published: May 2023

The global emergence of hybrid diarrheagenic E. coli strains incorporating genetic markers from different pathotypes is a public health concern. Hybrids of Shiga toxin-producing and enterotoxigenic E. coli (STEC/ETEC) are associated with diarrhea and hemolytic uremic syndrome (HUS) in humans. In this study, we identified and characterized STEC/ETEC hybrid strains isolated from livestock feces (cattle and pigs) and animal food sources (beef, pork, and meat patties) in South Korea between 2016 and 2020. The strains were positive for genes from STEC and ETEC, such as stx (encodes Shiga toxins, Stxs) and est (encodes heat-stable enterotoxins, ST), respectively. The strains belong to diverse serogroups (O100, O168, O8, O155, O2, O141, O148, and O174) and sequence types (ST446, ST1021, ST21, ST74, ST785, ST670, ST1780, ST1782, ST10, and ST726). Genome-wide phylogenetic analysis revealed that these hybrids were closely related to certain ETEC and STEC strains, implying the potential acquisition of Stx-phage and/or ETEC virulence genes during the emergence of STEC/ETEC hybrids. Particularly, STEC/ETEC strains isolated from livestock feces and animal source foods mostly exhibited close relatedness with ETEC strains. These findings allow further exploration of the pathogenicity and virulence of STEC/ETEC hybrid strains and may serve as a data source for future comparative studies in evolutionary biology.
Special Issue “Ecology of Influenza A Viruses”: Editorial
Authors: De Marco Maria Alessandra , Delogu Mauro , Cotti Claudia
Published: May 2023

Wild aquatic birds constitute the main natural reservoir of the influenza A virus (IAV) gene pool, from which novel IAVs can emerge to infect other animals including avian and mammalian species [...]
Suppressive Effects of Volatile Compounds from Bacillus spp. on Magnaporthe oryzae Triticum (MoT) Pathotype, Causal Agent of Wheat Blast
Authors: Surovy Musrat Zahan , Rahman Shahinoor , Rostás Michael , Islam Tofazzal , von Tiedemann Andreas
Published: May 2023

The Magnaporthe oryzae Triticum (MoT) pathotype is the causal agent of wheat blast, which has caused significant economic losses and threatens wheat production in South America, Asia, and Africa. Three bacterial strains from rice and wheat seeds (B. subtilis BTS-3, B. velezensis BTS-4, and B. velezensis BTLK6A) were used to explore the antifungal effects of volatile organic compounds (VOCs) of Bacillus spp. as a potential biocontrol mechanism against MoT. All bacterial treatments significantly inhibited both the mycelial growth and sporulation of MoT in vitro. We found that this inhibition was caused by Bacillus VOCs in a dose-dependent manner. In addition, biocontrol assays using detached wheat leaves infected with MoT showed reduced leaf lesions and sporulation compared to the untreated control. VOCs from B. velezensis BTS-4 alone or a consortium (mixture of B. subtilis BTS-3, B. velezensis BTS-4, and B. velezensis BTLK6A) of treatments consistently suppressed MoT in vitro and in vivo. Compared to the untreated control, VOCs from BTS-4 and the Bacillus consortium reduced MoT lesions in vivo by 85% and 81.25%, respectively. A total of thirty-nine VOCs (from nine different VOC groups) from four Bacillus treatments were identified by gas chromatography–mass spectrometry (GC–MS), of which 11 were produced in all Bacillus treatments. Alcohols, fatty acids, ketones, aldehydes, and S-containing compounds were detected in all four bacterial treatments. In vitro assays using pure VOCs revealed that hexanoic acid, 2-methylbutanoic acid, and phenylethyl alcohol are potential VOCs emitted by Bacillus spp. that are suppressive for MoT. The minimum inhibitory concentrations for MoT sporulation were 250 mM for phenylethyl alcohol and 500 mM for 2-methylbutanoic acid and hexanoic acid. Therefore, our results indicate that VOCs from Bacillus spp. are effective compounds to suppress the growth and sporulation of MoT. Understanding the MoT sporulation reduction mechanisms exerted by Bacillus VOCs may provide novel options to manage the further spread of wheat blast by spores.
Clostridium butyricum Reduces Obesity in a Butyrate-Independent Way
Authors: Liao Jingyi , Liu Yaoliang , Pei Zhangming , Wang Hongchao , Zhu Jinlin , Zhao Jianxin , Lu Wenwei , Chen Wei
Published: May 2023

Accumulating evidence from recent studies links the gut microbiota to obesity, and microbiome therapy has been examined as a treatment. Clostridium butyricum (C. butyricum), an intestinal symbiont, protects the host from a range of diseases. Studies have shown a negative correlation between the relative abundance of C. butyricum and a predisposition for obesity. However, the physiological function and material basis of C. butyricum for obesity are unclear. Here, five C. butyricum isolates were administered to mice on a high-fat diet (HFD) to determine their anti-obesity effects. All isolates suppressed the formation and inflammation of subcutaneous fat, and the two effective strains considerably reduced weight gain and ameliorated dyslipidemia, hepatic steatosis, and inflammation. These positive effects were not achieved by increasing the concentration of intestinal butyrate, and the effective strains could not be replaced by sodium butyrate (NaB). We also discovered that oral supplementation with the two most effective strains changed the metabolism of tryptophan and purine and altered the composition of the gut microbiota. In summary, C. butyricum improved the metabolic phenotypes under the HFD by controlling the composition of the gut microbiota and modulating intestinal metabolites, thereby demonstrating its ability to fight obesity and providing a theoretical foundation for microbial preparations production.
Research Progress and Prospects on Microbial Response and Gas Potential in the Coal Gasification Process
Authors: Li Yang , Tang Shuheng , Chen Jian , Xi Zhaodong
Published: May 2023

As an essential unconventional natural gas resource, China’s coalbed methane resources are only commercially exploited in a few areas, such as the Qinshui Basin and the Ordos. The rise of coalbed methane bioengineering makes it possible to realize the conversion and utilization of carbon dioxide through microbial action and the carbon cycle. According to the metabolic behavior of the underground microbial community, if the coal reservoir is modified, it may stimulate the microorganism to continuously produce biomethane to prolong the production life of depleted coalbed methane wells. This paper systematically discusses the microbial response to promoting microbial metabolism by nutrients (microbial stimulation), introducing exogenous microorganisms or domestication of in situ microorganisms (microbial enhancement), pretreating coal to change its physical or chemical properties to improve bioavailability, and improving environmental conditions. However, many problems must be solved before commercialization. The whole coal reservoir is regarded as a giant anaerobic fermentation system. Some issues still need to be solved during the implementation of coalbed methane bioengineering. Firstly, the metabolic mechanism of methanogenic microorganisms should be clarified. Secondly, it is urgent to study the optimization of high-efficiency hydrolysis bacteria and nutrient solutions in coal seams. Finally, the research on the underground microbial community ecosystem and biogeochemical cycle mechanism must be improved. The study provides a unique theory for the sustainable development of unconventional natural gas resources. Furthermore, it provides a scientific basis for realizing the carbon dioxide reuse and carbon element cycle in coalbed methane reservoirs.
Repression of Staphylococcus aureus and Escherichia coli by Lactiplantibacillus plantarum Strain AG10 in Drosophila melanogaster In Vivo Model
Authors: Gavrilova Elizaveta , Kostenko Victoria , Zadorina Iva , Khusnutdinova Dilyara , Yarullina Dina , Ezhkova Asya , Bogachev Mikhail , Kayumov Airat , Nikitina Elena
Published: May 2023

Probiotic bacteria exhibiting antagonistic activities against pathogenic bacteria are widely considered as potential options for the prevention and treatment of various infectious diseases and represent potential substitutes of antibiotics. Here we show that the L. plantarum AG10 strain represses the growth of Staphylococcus aureus and Escherichia coli in vitro and diminishes their negative effects in vivo in a Drosophila melanogaster model of survival on embryonic (larvae) and pupa stages. In an agar drop diffusion test, L. plantarum AG10 exhibited antagonistic properties against Escherichia coli, Staphylococcus aureus, Serratia marcescens and Pseudomonas aeruginosa, and repressed the growth of E. coli and S. aureus during milk fermentation. In a Drosophila melanogaster model, L. plantarum AG10 alone did not provide any significant effect, either during the embryonic stage or during further development of the flies. Despite this, it was able to restore the viability of groups infected with either E. coli and S. aureus, almost to the level of non-treated control at all stages of development (larvae, pupa and adult). Moreover, in the presence of L. plantarum AG10, pathogens-induced mutation rates and recombination events reduced 1.5–2-fold. The genome of L. plantarum AG10 was sequenced and deposited at NCBI under the accession number PRJNA953814 and consists of annotated genome and raw sequence data. It consists of 109 contigs and is 3,479,919 bp in length with a GC content of 44.5%. The analysis of the genome has revealed considerably few putative virulence factors and three genes responsible for the biosynthesis of putative antimicrobial peptides, with one of them exhibiting a high probability of antimicrobial properties. Taken together, these data allow the suggestion that the L. plantarum AG10 strain is promising for use in both dairy production and probiotics as a preservative from foodborne infections.
Whole-Genome Sequencing of Shiga Toxin-Producing Escherichia coli for Characterization and Outbreak Investigation
Authors: Blankenship Heather M. , Dietrich Stephen E. , Burgess Elizabeth , Wholehan Jason , Soehnlen Marty , Manning Shannon D.
Published: May 2023

Shiga toxin-producing Escherichia coli (STEC) causes high frequencies of foodborne infections worldwide and has been linked to numerous outbreaks each year. Pulsed-field gel electrophoresis (PFGE) has been the gold standard for surveillance until the recent transition to whole-genome sequencing (WGS). To further understand the genetic diversity and relatedness of outbreak isolates, a retrospective analysis of 510 clinical STEC isolates was conducted. Among the 34 STEC serogroups represented, most (59.6%) belonged to the predominant six non-O157 serogroups. Core genome single nucleotide polymorphism (SNP) analysis differentiated clusters of isolates with similar PFGE patterns and multilocus sequence types (STs). One serogroup O26 outbreak strain and another non-typeable (NT) strain, for instance, were identical by PFGE and clustered together by MLST; however, both were distantly related in the SNP analysis. In contrast, six outbreak-associated serogroup O5 strains clustered with five ST-175 serogroup O5 isolates, which were not part of the same outbreak as determined by PFGE. The use of high-quality SNP analyses enhanced the discrimination of these O5 outbreak strains into a single cluster. In all, this study demonstrates how public health laboratories can more rapidly use WGS and phylogenetics to identify related strains during outbreak investigations while simultaneously uncovering important genetic attributes that can inform treatment practices.
Current and Future Flow Cytometry Applications Contributing to Antimicrobial Resistance Control
Authors: Marutescu Luminita Gabriela
Published: May 2023

Antimicrobial resistance is a global threat to human health and welfare, food safety, and environmental health. The rapid detection and quantification of antimicrobial resistance are important for both infectious disease control and public health threat assessment. Technologies such as flow cytometry can provide clinicians with the early information, they need for appropriate antibiotic treatment. At the same time, cytometry platforms facilitate the measurement of antibiotic-resistant bacteria in environments impacted by human activities, enabling assessment of their impact on watersheds and soils. This review focuses on the latest applications of flow cytometry for the detection of pathogens and antibiotic-resistant bacteria in both clinical and environmental samples. Novel antimicrobial susceptibility testing frameworks embedding flow cytometry assays can contribute to the implementation of global antimicrobial resistance surveillance systems that are needed for science-based decisions and actions.
Biocytin-Labeling in Whole-Cell Recording: Electrophysiological and Morphological Properties of Pyramidal Neurons in CYLD-Deficient Mice
Authors: Tan Shuyi , Mo Xiuping , Qin Huihui , Dong Binbin , Zhou Jiankui , Long Cheng , Yang Li
Published: May 2023

Biocytin, a chemical compound that is an amide formed from the vitamin biotin and the amino acid L-lysine, has been used as a histological dye to stain nerve cells. Electrophysiological activity and morphology are two key characteristics of neurons, but revealing both the electrophysiological and morphological properties of the same neuron is challenging. This article introduces a detailed and easy-to-operate procedure for single-cell labeling in combination with whole-cell patch-clamp recording. Using a recording electrode filled with a biocytin-containing internal solution, we demonstrate the electrophysiological and morphological characteristics of pyramidal (PNs), medial spiny (MSNs) and parvalbumin neurons (PVs) in brain slices, where the electrophysiological and morphological properties of the same individual cell are elucidated. We first introduce a protocol for whole-cell patch-clamp recording in various neurons, coupled with the intracellular diffusion of biocytin delivered by the glass capillary of the recording electrode, followed by a post hoc procedure to reveal the architecture and morphology of biocytin-labeled neurons. An analysis of action potentials (APs) and neuronal morphology, including the dendritic length, number of intersections, and spine density of biocytin-labeled neurons, were performed using ClampFit and Fiji Image (ImageJ), respectively. Next, to take advantage of the techniques introduced above, we uncovered defects in the APs and the dendritic spines of PNs in the primary motor cortex (M1) of deubiquitinase cylindromatosis (CYLD) knock-out (Cyld−/−) mice. In summary, this article provides a detailed methodology for revealing the morphology as well as the electrophysiological activity of a single neuron that will have many applications in neurobiology.
Preparation of PO43−-Intercalated Calcium–Aluminum Hydrotalcites via Coprecipitation Method and Its Flame-Retardant Effect on Bamboo Scrimber
Authors: Ran Ying , Hu Ailian , Yang Fei , Du Chungui , Zhu Jiawei , Shao Yuran , Wang Yuting , Bao Qichao
Published: May 2023

To improve the flame retardancy of bamboo scrimber, flame-retardant CaAl-PO4-LDHs were synthesized via the coprecipitation method using PO43− as the anion of an intercalated calcium–aluminum hydrotalcite in this work. The fine CaAl-PO4-LDHs were characterized via X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), cold field scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) and thermogravimetry (TG). Different concentrations (1% and 2%) of CaAl-PO4-LDHs were used as flame retardants for the bamboo scrimber, and the flame retardancy of the bamboo scrimber was characterized via cone calorimetry. The results showed that CaAl-PO4-LDHs with excellent structures were successfully synthesized via the coprecipitation method in 6 h and at 120 °C. Compared with the bamboo scrimber without the flame retardant treatment, the peak heat release rate (HRR) of the bamboo scrimber treated with 1% and 2% concentrations of flame-retardant CaAl-PO4-LDHs decreased by 16.62% and 34.46%, the time taken to reach the exothermic peak was delayed by 103 s and 204 s and the Time to Ignition (TTI) was increased by 30% and 40%, respectively. Furthermore, the residual carbon of the bamboo scrimber did not change significantly, increasing by 0.8% and 2.08%, respectively. CO production decreased by 18.87% and 26.42%, respectively, and CO2 production decreased by 11.11% and 14.46%, respectively. The combined results show that the CaAl-PO4-LDHs synthesized in this work significantly improved the flame retardancy of bamboo scrimber. This work exhibited the great potential of the CaAl-PO4-LDHs, which were successfully synthesized via the coprecipitation method and applied as a flame retardant to improve the fire safety of bamboo scrimber.
Ethnobotany, Biological Activities and Phytochemical Compounds of Some Species of the Genus Eryngium (Apiaceae), from the Central-Western Region of Mexico
Authors: Cárdenas-Valdovinos Jeanette G. , García-Ruiz Ignacio , Angoa-Pérez María V. , Mena-Violante Hortencia G.
Published: May 2023

There are approximately 250 species of Eryngium L. distributed throughout the world, with North America and South America being centers of diversity on this continent. In the central-western region of Mexico there may be around 28 species of this genus. Some Eryngium species are cultivated as leafy vegetables, ornamental, and medicinal plants. In traditional medicine they are used to treat respiratory and gastrointestinal conditions, diabetes, and dyslipidemia, among others. This review addresses the phytochemistry and biological activities, as well as traditional uses, distribution, and characteristics of the eight species of Eryngium reported as medicinal in the central-western region of Mexico: E. cymosum, E. longifolium, E. fluitans (or mexicanum), E. beecheyanum, E. carlinae, E. comosum, E. heterophyllum, and E. nasturtiifolium. The extracts of the different Eryngium spp. have shown biological activities such as hypoglycemic, hypocholesterolemic, renoprotective, anti-inflammatory, antibacterial, and antioxidant, among others. E. carlinae is the most studied species, and phytochemical analyses, performed mainly by high-performance liquid chromatography (HPLC) and gas chromatography coupled with mass spectrometry (GC-MS), have shown its content of terpenoids, fatty acids, organic acids, phenolic acids, flavonoids, sterols, saccharides, polyalcohols, and aromatic and aliphatic aldehydes. According to the results of this review on Eryngium spp., they constitute a relevant alternative as a source of bioactive compounds for pharmaceutical, food, and other industries. However, there is a lot of research to be conducted regarding phytochemistry, biological activities, cultivation, and propagation, in those species with few or no reports.
Tropylium Ion, an Intriguing Moiety in Organic Chemistry
Authors: Zahra Fatima Tuz , Saeed Aamer , Mumtaz Khansa , Albericio Fernando
Published: May 2023

The tropylium ion is a non-benzenoid aromatic species that works as a catalyst. This chemical entity brings about a large number of organic transformations, such as hydroboration reactions, ring contraction, the trapping of enolates, oxidative functionalization, metathesis, insertion, acetalization, and trans-acetalization reactions. The tropylium ion also functions as a coupling reagent in synthetic reactions. This cation’s versatility can be seen in its role in the synthesis of macrocyclic compounds and cage structures. Bearing a charge, the tropylium ion is more prone to nucleophilic/electrophilic reactions than neutral benzenoid equivalents. This ability enables it to assist in a variety of chemical reactions. The primary purpose of using tropylium ions in organic reactions is to replace transition metals in catalysis chemistry. It outperforms transition-metal catalysts in terms of its yield, moderate conditions, non-toxic byproducts, functional group tolerance, selectivity, and ease of handling. Furthermore, the tropylium ion is simple to synthesize in the laboratory. The current review incorporates the literature reported from 1950 to 2021; however, the last two decades have witnessed a phenomenal upsurge in the utilization of the tropylium ion in the facilitation of organic conversions. The importance of the tropylium ion as an environmentally safe catalyst in synthesis and a comprehensive summary of some important reactions catalyzed via tropylium cations are described.
Okara-Enriched Gluten-Free Bread: Nutritional, Antioxidant and Sensory Properties
Authors: Pešić Mirjana B. , Pešić Milica M. , Bezbradica Jelena , Stanojević Anđela B. , Ivković Petra , Milinčić Danijel D. , Demin Mirjana , Kostić Aleksandar Ž. , Dojčinović Biljana , Stanojević Sladjana P.
Published: May 2023

The aim of this study was to produce an eco-innovative gluten-free bread with a pleasant taste and a unique formulation that includes the highest quality grains and pseudocereals (buckwheat; rice; and millet); and okara; a by-product of soy milk production. The mixture of pseudocereal and cereal flour contained buckwheat flour 45%, rice flour 33%, and millet flour 22%. Three gluten-free breads; each containing different contents of gluten-free flour (90%, 80%, and 70%, respectively); okara (10%, 20%, and 30%, respectively); and a control sample (without okara); were prepared and subjected to sensory evaluation. The okara-enriched gluten-free bread with the highest sensory score was selected for further analysis of physico-chemical (total proteins; total carbohydrates; insoluble fiber; soluble fiber; sugars; total lipids; saturated fatty acids; and salt) and functional properties (total phenolic content and antioxidant properties). The highest sensory scores were obtained for 30% okara-enriched gluten-free bread including taste; shape; odor; chewiness; and cross-section properties; classifying this bread in the category of very good quality and excellent quality (mean score 4.30 by trained evaluators and 4.59 by consumers). This bread was characterized by a high content of dietary fiber (14%), the absence of sugar; low content of saturated fatty acids (0.8%), rich source of proteins (8.8%) and certain minerals (e.g.,; iron; zinc); and low energy value (136.37 kcal/100g DW). Total phenolic content was 133.75 mgGAE/100g FW; whereas ferric reducing power; ABTS radical cation; and DPPH radical scavenging activity were 119.25 mgAA/100g FW; 86.80 mgTrolox/100g FW; and 49.92 mgTrolox/100g FW; respectively. Okara addition in gluten-free bread production enables the formulation of high-nutritive; good antioxidative; low-energy bread; and better soy milk waste management.
Bioinformatic Analysis of Key Regulatory Genes in Adult Asthma and Prediction of Potential Drug Candidates
Authors: Chen Shaojun , Lv Jiahao , Luo Yiyuan , Chen Hongjiang , Ma Shuwei , Zhang Lihua
Published: May 2023

Asthma is a common chronic disease that is characterized by respiratory symptoms including cough, wheeze, shortness of breath, and chest tightness. The underlying mechanisms of this disease are not fully elucidated, so more research is needed to identify better therapeutic compounds and biomarkers to improve disease outcomes. In this present study, we used bioinformatics to analyze the gene expression of adult asthma in publicly available microarray datasets to identify putative therapeutic molecules for this disease. We first compared gene expression in healthy volunteers and adult asthma patients to obtain differentially expressed genes (DEGs) for further analysis. A final gene expression signature of 49 genes, including 34 upregulated and 15 downregulated genes, was obtained. Protein–protein interaction and hub analyses showed that 10 genes, including POSTN, CPA3, CCL26, SERPINB2, CLCA1, TPSAB1, TPSB2, MUC5B, BPIFA1, and CST1, may be hub genes. Then, the L1000CDS2 search engine was used for drug repurposing studies. The top approved drug candidate predicted to reverse the asthma gene signature was lovastatin. Clustergram results showed that lovastatin may perturb MUC5B expression. Moreover, molecular docking, molecular dynamics simulation, and computational alanine scanning results supported the notion that lovastatin may interact with MUC5B via key residues such as Thr80, Thr91, Leu93, and Gln105. In summary, by analyzing gene expression signatures, hub genes, and therapeutic perturbation, we show that lovastatin is an approved drug candidate that may have potential for treating adult asthma.
Investigation of Polyphenolic Compounds in Different Varieties of Black Chokeberry Aronia melanocarpa
Authors: Gerasimov Makar A. , Perova Irina B. , Eller Konstantin I. , Akimov Michail Y. , Sukhanova Anna M. , Rodionova Galina M. , Ramenskaya Galina V.
Published: May 2023

The purpose of this work was to study the qualitative and quantitative composition of the main groups of biologically active substances in the fresh fruits of five different varieties of black chokeberry (Aronia melanocarpa (Michx.) Elliot), carried out within the framework of the search for available and cost-effective raw materials for food product fortification. Samples of aronia chokeberry were grown at the Federal Scientific Center named after I.V. Michurin in the Tambov region of Russia. Using a modern chemical–analytical methodology, the contents and profiles of anthocyanin pigments, proanthocyanidins, flavonoids, hydroxycinnamic acids, organic acids (malic, quinic, succinic, and citric), monosaccharides, disaccharides, and sorbitol were determined in detail. Based on the results of the study, the most promising varieties were determined in terms of the content of the main biologically active substances.
Synthesis and Characterization of New-Type Soluble β-Substituted Zinc Phthalocyanine Derivative of Clofoctol
Authors: Dridi Sabrine , Khiari Jamel Eddine , Magna Gabriele , Stefanelli Manuela , Lvova Larisa , Mandoj Federica , Khezami Khaoula , Durmuş Mahmut , Di Natale Corrado , Paolesse Roberto
Published: May 2023

In this work, we have described the synthesis and characterization of novel zinc (II) phthalocyanine bearing four 2-(2,4-dichloro-benzyl)-4-(1,1,3,3-tetramethyl-butyl)-phenoxy substituents on the peripheral positions. The compound was characterized by elemental analysis and different spectroscopic techniques, such as FT-IR, 1H NMR, MALDI-TOF, and UV-Vis. The Zn (II) phthalocyanine shows excellent solubility in organic solvents such as dichloromethane (DCM), n-hexane, chloroform, tetrahydrofuran (THF), and toluene. Photochemical and electrochemical characterizations of the complex were performed by UV-Vis, fluorescence spectroscopy, and cyclic voltammetry. Its good solubility allows a direct deposition of this compound as film, which has been tested as a solid-state sensing material in gravimetric chemical sensors for gas detection, and the obtained results indicate its potential for qualitative discrimination and quantitative assessment of various volatile organic compounds, among them methanol, n-hexane, triethylamine (TEA), toluene and DCM, in a wide concentration range.
Chitosan, Chitosan/IgG-Loaded, and N-Trimethyl Chitosan Chloride Nanoparticles as Potential Adjuvant and Carrier-Delivery Systems
Authors: Tenorio-Barajas Aldo Y. , Olvera María de la L. , Romero-Paredes Gabriel , Altuzar Victor , Garrido-Guerrero Efraín , Mendoza-Barrera Claudia
Published: May 2023

This work proposes a feasible, reproducible, and low-cost modified method to manufacture chitosan, chitosan/IgG-protein-loaded, and trimethylated chitosan nanoparticles, using microfluidics combined with the microemulsion technique, which differs from the traditional batch process of chitosan-based nanoparticles. The synthesis process consists of generating microreactors of chitosan-based polymer in a poly-dimethylsiloxane ψ-shaped microfluidic device and then crosslinking with sodium tripolyphosphate outside the cell. Transmission electron microscopy demonstrates an improvement in size control and distribution of the solid-shape chitosan nanoparticles (~80 nm) compared to the batch synthesis. Regarding chitosan/IgG-protein-loaded nanoparticles, these presented a core-shell morphology having a diameter of close to 15 nm. Raman and X-ray photoelectron spectroscopies confirmed the ionic crosslinking between the amino groups of chitosan and the phosphate groups of sodium tripolyphosphate in the fabricated samples and the total encapsulation of IgG protein during the fabrication of chitosan/IgG-loaded nanoparticles. Then, an ionic crosslinking and nucleation-diffusion process of chitosan-sodium tripolyphosphate was carried out during the nanoparticle formation, with and without IgG protein loading. The use of N-trimethyl chloride chitosan nanoparticles in vitro on human-keratinocyte-derived cell line HaCaT did not show side effects independently of its concentration from 1 to 10 μg/mL. Therefore, the proposed materials could be used as potential carrier-delivery systems.
Binding and Dynamics Demonstrate the Destabilization of Ligand Binding for the S688Y Mutation in the NMDA Receptor GluN1 Subunit
Authors: Chen Jake Zheng , Church William Bret , Bastard Karine , Duff Anthony P. , Balle Thomas
Published: May 2023

Encephalopathies are brain dysfunctions that lead to cognitive, sensory, and motor development impairments. Recently, the identification of several mutations within the N-methyl-D-aspartate receptor (NMDAR) have been identified as significant in the etiology of this group of conditions. However, a complete understanding of the underlying molecular mechanism and changes to the receptor due to these mutations has been elusive. We studied the molecular mechanisms by which one of the first mutations within the NMDAR GluN1 ligand binding domain, Ser688Tyr, causes encephalopathies. We performed molecular docking, randomly seeded molecular dynamics simulations, and binding free energy calculations to determine the behavior of the two major co-agonists: glycine and D-serine, in both the wild-type and S688Y receptors. We observed that the Ser688Tyr mutation leads to the instability of both ligands within the ligand binding site due to structural changes associated with the mutation. The binding free energy for both ligands was significantly more unfavorable in the mutated receptor. These results explain previously observed in vitro electrophysiological data and provide detailed aspects of ligand association and its effects on receptor activity. Our study provides valuable insight into the consequences of mutations within the NMDAR GluN1 ligand binding domain.
Novel Biotinylated Cu(II)-Phenanthroline Complexes: 2D and 3D Cytotoxic Activity and Mechanistic Insight
Authors: Barrett Stephen , De Franco Michele , Donati Chiara , Marzano Cristina , Gandin Valentina , Montagner Diego
Published: May 2023

The interest in the use of copper as a metal scaffold for the development of novel chemotherapeutics has considerably grown in recent years. This is mainly due to the relatively lower toxicity of copper complexes with respect to platinum drugs (i.e., cisplatin), the different mechanisms of action, and the cheaper cost. In the last decades, hundreds of copper-based complexes were developed and screened as anticancer agents, with the antesignanus of all compounds being copper bis-phenanthroline [Cu(phen)2]2+ developed by D.S. Sigman in the late 1990s. In particular, copper(phen) derivatives have been shown high interest in their capacity to interact with DNA by nucleobase intercalation. Here, we report the synthesis and chemical characterization of four novel copper(II) complexes functionalised with phenanthroline derivatives containing biotin. Biotin, also known as Vitamin B7, is involved in a series of metabolic processes, and its receptors are often overexpressed in many tumour cells. A detailed biological analysis including cytotoxicity in 2D and 3D, cellular drug uptake, DNA interaction, and morphological studies are discussed.
Molecular Design of Luminescent Complexes of Eu(III): What Can We Learn from the Ligands
Authors: Romanova Julia , Lyapchev Rumen , Kolarski Mihail , Tsvetkov Martin , Elenkova Denitsa , Morgenstern Bernd , Zaharieva Joana
Published: May 2023

The luminescent metal-organic complexes of rare earth metals are advanced materials with wide application potential in chemistry, biology, and medicine. The luminescence of these materials is due to a rare photophysical phenomenon called antenna effect, in which the excited ligand transmits its energy to the emitting levels of the metal. However, despite the attractive photophysical properties and the intriguing from a fundamental point of view antenna effect, the theoretical molecular design of new luminescent metal-organic complexes of rare earth metals is relatively limited. Our computational study aims to contribute in this direction, and we model the excited state properties of four new phenanthroline-based complexes of Eu(III) using the TD-DFT/TDA approach. The general formula of the complexes is EuL2A3, where L is a phenanthroline with –2–CH3O–C6H4, –2–HO–C6H4, –C6H5 or –O–C6H5 substituent at position 2 and A is Cl− or NO3−. The antenna effect in all newly proposed complexes is estimated as viable and is expected to possess luminescent properties. The relationship between the electronic properties of the isolated ligands and the luminescent properties of the complexes is explored in detail. Qualitative and quantitative models are derived to interpret the ligand-to-complex relation, and the results are benchmarked with respect to available experimental data. Based on the derived model and common molecular design criteria for efficient antenna ligands, we choose phenanthroline with –O–C6H5 substituent to perform complexation with Eu(III) in the presence of NO3¯. Experimental results for the newly synthesized Eu(III) complex are reported with a luminescent quantum yield of about 24% in acetonitrile. The study demonstrates the potential of low-cost computational models for discovering metal-organic luminescent materials.
Application of Alkali Lignin and Spruce Sawdust for the Effective Removal of Reactive Dyes from Model Wastewater
Authors: Hájková Kateřina , Filipi Michaela , Fojtík Roman , Dorieh Ali
Published: May 2023

Today, the emphasis is on environmentally friendly materials. Alkali lignin and spruce sawdust are suitable natural alternatives for removing dyes from wastewater. The main reason for using alkaline lignin as a sorbent is the recovery of waste black liquor from the paper industry. This work deals with removing dyes from wastewater using spruce sawdust and lignin at two different temperatures. The decolorization yields were calculated as the final values. Increasing the temperature during adsorption leads to higher decolorization yields, which may be due to the fact that some substances react only at elevated temperatures. The results of this research are useful for the treatment of industrial wastewater in paper mills, and the waste black liquor (alkaline lignin) can be used as a biosorbent.
Genetic Deletion of the LINC00520 Homolog in Mouse Aggravates Angiotensin II-Induced Hypertension
Authors: Tang Xiaofang , Lai Chih-Hung , Malhi Naseeb K. , Chadha Rahuljeet , Luo Yingjun , Liu Xuejing , Yuan Dongqiang , Tapia Alonso , Abdollahi Maryam , Zhang Guangyu , Calandrelli Riccardo , Shiu Yan-Ting , Wang Zhao V. , Rhee June-Wha , Zhong Sheng , Natarajan Rama , Chen Zhen Bouman
Published: May 2023

(1) Background: Hypertension is a complex, multifactorial disease that is caused by genetic and environmental factors. Apart from genetic predisposition, the mechanisms involved in this disease have yet to be fully understood. We previously reported that LEENE (lncRNA enhancing endothelial nitric oxide expression, transcribed from LINC00520 in the human genome) regulates endothelial cell (EC) function by promoting the expression of endothelial nitric oxide synthase (eNOS) and vascular growth factor receptor 2 (VEGFR2). Mice with genetic deletion of the LEENE/LINC00520 homologous region exhibited impaired angiogenesis and tissue regeneration in a diabetic hindlimb ischemia model. However, the role of LEENE in blood pressure regulation is unknown. (2) Methods: We subjected mice with genetic ablation of leene and wild-type littermates to Angiotensin II (AngII) and monitored their blood pressure and examined their hearts and kidneys. We used RNA-sequencing to identify potential leene-regulated molecular pathways in ECs that contributed to the observed phenotype. We further performed in vitro experiments with murine and human ECs and ex vivo experiments with murine aortic rings to validate the select mechanism. (3) Results: We identified an exacerbated hypertensive phenotype of leene-KO mice in the AngII model, evidenced by higher systolic and diastolic blood pressure. At the organ level, we observed aggravated hypertrophy and fibrosis in the heart and kidney. Moreover, the overexpression of human LEENE RNA, in part, restored the signaling pathways impaired by leene deletion in murine ECs. Additionally, Axitinib, a tyrosine kinase inhibitor that selectively inhibits VEGFR suppresses LEENE in human ECs. (4) Conclusions: Our study suggests LEENE as a potential regulator in blood pressure control, possibly through its function in ECs.
Elateriospermum tapos Yoghurt as a Therapeutic Intervention for Obesity-Associated Cognitive Impairments and Anxiety-like Behaviour in a High Fat Diet Maternal Obese Rat Model
Authors: Naomi Ruth , Teoh Soo Huat , Rusli Rusydatul Nabila Mahmad , Embong Hashim , Bahari Hasnah , Kumar Jaya
Published: May 2023

Maternal obesity can be considered an intergenerational cycle and is also an important indicator of cognitive impairments. It is thought that using natural products is the best and safest way to combat maternal obesity and associated complications. Recent studies have shown that Elateriospermum tapos (E. tapos) contains bioactive compounds with anti-obesity effects, and yoghurt is a convenient medium for supplementing obese maternal rats with E. tapos extract. Thus, the aim of this study is to investigate the impact of E. tapos in yoghurt on maternally obese rats’ cognitive function supplemented with a high-fat diet (HFD). In this study, 48 female Sprague-Dawley rats were used. The rats were fed HFD for a period of 16 weeks to induce obesity, after which they were allowed to mate. Upon confirmation of pregnancy, obese rats were given varying doses of E. tapos (5, 50, and 500 mg/kg) in yoghurt until postnatal (PND) day 21. On PND 21, the dams’ body mass index (BMI), Lee index, abdominal circumference, oxidative status, and metabolic profile were measured. The behavioral tests (open field, place, and object recognition) were conducted on PND 21 to access memory. The results show that the 50 and 500 mg/kg E. tapos in yoghurt supplemented groups had similar BMI, Lee index, abdominal circumference, lipid profile, FBG, insulin, FRAP, and GSH levels, as well as a similar recognition index, in comparison with the control group supplemented with saline. In conclusion, the results of this study indicate that the newly formulated E. tapos in yogurt can act as an anti-obesity agent in maternal obesity, alleviate anxiety, and enhance hippocampal-dependent memory.
Safety, Tolerability, and Pharmacokinetics of β-Cryptoxanthin Supplementation in Healthy Women: A Double-Blind, Randomized, Placebo-Controlled Clinical Trial
Authors: Tan Karen M. L. , Chee Jolene , Lim Kezlyn L. M. , Ng Maisie , Gong Min , Xu Jia , Tin Felicia , Natarajan Padmapriya , Lee Bee Lan , Ong Choon Nam , Tint Mya Thway , Kee Michelle Z. L. , Müller-Riemenschneider Falk , Gluckman Peter D. , Meaney Michael J. , Kumar Mukkesh , Karnani Neerja , Eriksson Johan G. , Nandanan Bindu , Wyss Adrian , Cameron-Smith David
Published: May 2023

Background: β-cryptoxanthin is a dietary carotenoid for which there have been few studies on the safety and pharmacokinetics following daily oral supplementation. Methods: 90 healthy Asian women between 21 and 35 years were randomized into three groups: 3 and 6 mg/day oral β-cryptoxanthin, and placebo. At 2, 4, and 8 weeks of supplementation, plasma carotenoid levels were measured. The effects of β-cryptoxanthin on blood retinoid-dependent gene expression, mood, physical activity and sleep, metabolic parameters, and fecal microbial composition were investigated. Results: β-cryptoxanthin supplementation for 8 weeks (3 and 6 mg/day) was found to be safe and well tolerated. Plasma β-cryptoxanthin concentration was significantly higher in the 6 mg/day group (9.0 ± 4.1 µmol/L) compared to 3 mg/day group (6.0 ± 2.6 µmol/L) (p < 0.03), and placebo (0.4 ± 0.1 µmol/L) (p < 0.001) after 8 weeks. Plasma all-trans retinol, α-cryptoxanthin, α-carotene, β-carotene, lycopene, lutein, and zeaxanthin levels were not significantly changed. No effects were found on blood retinol-dependent gene expression, mood, physical activity and sleep, metabolic parameters, and fecal microbial composition. Conclusions: Oral β-cryptoxanthin supplementation over 8 weeks lead to high plasma concentrations of β-cryptoxanthin, with no impact on other carotenoids, and was well tolerated in healthy women.
Comparison of Phytochemical Composition and Untargeted Metabolomic Analysis of an Extract from Cnidoscolus aconitifolius (Mill.) I. I. Johnst and Porophyllum ruderale (Jacq.) Cass. and Biological Cytotoxic and Antiproliferative Activity In Vitro
Authors: Vargas-Madriz Ángel Félix , Luzardo-Ocampo Ivan , Moreno-Celis Ulisses , Roldán-Padrón Octavio , Chávez-Servín Jorge Luis , Vergara-Castañeda Haydé A. , Martínez-Pacheco Mónica , Mejía Carmen , García-Gasca Teresa , Kuri-García Aarón
Published: May 2023

Cnidoscolus aconitifolius (CA) and Porophyllum ruderale (PR) are representative edible plants that are a traditional food source in Mexico. This research aimed to analyze the phytochemical composition and untargeted metabolomics analysis of CA and PR and evaluate their antiproliferative effect in vitro. The phytochemical composition (UPLC-DAD-QToF/MS-ESI) identified up to 38 polyphenols and selected organic acids that were clustered by the untargeted metabolomics in functional activities linked to indolizidines, pyridines, and organic acids. Compared with PR, CA displayed a higher reduction in the metabolic activity of human SW480 colon adenocarcinoma cells (LC50: 10.65 mg/mL), and both extracts increased the total apoptotic cells and arrested cell cycle at G0/G1 phase. PR increased mRNA Apc gene expression, whereas both extracts reduced mRNA Kras expression. Rutin/epigallocatechin gallate displayed the highest affinity to APC and K-RAS proteins in silico. Further research is needed to experiment on other cell lines. Results suggested that CA and PR are polyphenol-rich plant sources exhibiting antiproliferative effects in vitro.
Irrigation Optimization via Crop Water Use in Saline Coastal Areas—A Field Data Analysis in China’s Yellow River Delta
Authors: Li Jing , Liu Deyao , Zhang Yitao , Liu Zhen , Wang Lingqing , Gong Huarui , Xu Yan , Lei Shanqing , Xie Hanyou , Binley Andrew
Published: May 2023

Freshwater resources are becoming increasingly scarce in coastal areas, limiting crop productivity in coastal farmlands. Although the characteristic of crop water use is an important factor for water conservation in coastal farmlands, it has not been studied extensively. This study aimed to depict the water use process of soil–plant systems under saline stress in coastal ecosystems and optimize water management. An intensive observation experiment was performed within China’s Yellow River Delta to identify the water use processes and crop coefficients (KC) and also quantify the impacts of salt stress on crop water use. The results show that shallow groundwater did not contribute to soil water in the whole rotation; KC values for wheat–maize, wheat–sorghum, and wheat–soybean rotation systems were 45.0, 58.4, and 57% less, respectively, than the FAO values. The water use efficiency of the maize (8.70) and sorghum (9.00) in coastal farmlands was higher than that of the soybean (4.37). By identifying the critical periods of water and salt stress, this paper provides suggestions for water-saving and salinity control in coastal farmlands. Our findings can inform the sustainable development of coastal farmlands and provide new insights to cope with aspects of the global food crisis.
Comparative Genome Analysis of Old World and New World TYLCV Reveals a Biasness toward Highly Variable Amino Acids in Coat Protein
Authors: Nigam Deepti , Muthukrishnan Ezhumalai , Flores-López Luis Fernando , Nigam Manisha , Wamaitha Mwathi Jane
Published: May 2023

Begomoviruses, belonging to the family Geminiviridae and the genus Begomovirus, are DNA viruses that are transmitted by whitefly Bemisia tabaci (Gennadius) in a circulative persistent manner. They can easily adapt to new hosts and environments due to their wide host range and global distribution. However, the factors responsible for their adaptability and coevolutionary forces are yet to be explored. Among BGVs, TYLCV exhibits the broadest range of hosts. In this study, we have identified variable and coevolving amino acid sites in the proteins of Tomato yellow leaf curl virus (TYLCV) isolates from Old World (African, Indian, Japanese, and Oceania) and New World (Central and Southern America). We focused on mutations in the coat protein (CP), as it is highly variable and interacts with both vectors and host plants. Our observations indicate that some mutations were accumulating in Old World TYLCV isolates due to positive selection, with the S149N mutation being of particular interest. This mutation is associated with TYLCV isolates that have spread in Europe and Asia and is dominant in 78% of TYLCV isolates. On the other hand, the S149T mutation is restricted to isolates from Saudi Arabia. We further explored the implications of these amino acid changes through structural modeling. The results presented in this study suggest that certain hypervariable regions in the genome of TYLCV are conserved and may be important for adapting to different host environments. These regions could contribute to the mutational robustness of the virus, allowing it to persist in different host populations.