bluuebunny/crossref_metadata_2025 huggingface dataset:
Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes
Authors: Nazari Simin , Mollahosseini Arash , Abdelrasoul Amira
Published: October 2024

Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This study employed molecular dynamics simulation (MDS) and molecular docking to assess the hemocompatible properties of Polyether Sulfone (PES) membranes modified via two distinct amine functionalization techniques. The molecular docking results demonstrated that side amine functionalization exhibited a lower affinity energy (−7.6) for fibrinogen compared to the middle amine functionalization (−8.2), suggesting enhanced antifouling properties and superior hemocompatibility. Additionally, side amine functionalization formed hydrogen bonds with four amino acids, enhancing its resistance to protein adhesion compared to three amino acids in the middle amine structure. Furthermore, the molecular dynamics simulations revealed differences in water mobility, with the side amine functionalized membranes showing a lower mobility value (9.74 × 10−7) than those treated with the middle amine method (9.85 × 10−7), indicating higher water stability and potentially better patient outcomes. This study’s findings contribute to the design of more efficient and safer hemodialysis treatments by optimizing membrane materials.
Two-Dimensional X-Ray Diffraction (2D-XRD) and Micro-Computed Tomography (Micro-CT) Characterization of Additively Manufactured 316L Stainless Steel
Authors: Pathak Puskar , Majkic Goran , Erickson Timmons , Chen Tian , Selvamanickam Venkat
Published: October 2024

In-depth quality assessment of 3D-printed parts is vital in determining their overall characteristics. This study focuses on the use of 2D X-Ray diffraction (2D-XRD) and X-Ray micro-computed tomography (micro-CT) techniques to evaluate the crystallography and internal defects of 316L SS parts fabricated by the powder-based direct energy deposition (DED) technique. The test samples were printed in a controlled argon environment with variable laser power and print speeds, using a customized deposition pattern to achieve a high-density print (>99%). Multiple features, including hardness, elastic modulus, porosity, crystallographic orientation, and grain morphology and size were evaluated as a function of print parameters. Micro-CT was used for in-depth internal defect analysis, revealing lack-of-fusion and gas-induced (keyhole) pores and no observable micro-cracks or inclusions in most of the printed body. Some porosity was found mostly concentrated in the initial layers of print and decreased along the build direction. 2D-XRD was used for phase analysis and grain size determination. The phase analysis revealed single phase γ-austenitic FCC phase without any detectable presence of the δ-ferrite phase. A close correlation was found between Electron Backscatter Diffraction (EBSD) and 2D-XRD results on the average size distribution and the crystallographic orientation of grains in the sample. This work demonstrates the fast and reliable as-printed crystallography analysis using 2D-XRD compared to the EBSD technique, with potential for in-line integration.
Cu Evaporation from Liquid Iron Alloy in Stream
Authors: Khalimova Galiia , Levchenko Mykyta , Markus Hans-Peter , Sosin Dariusz , Kreschel Thilo , Volkova Olena
Published: October 2024

The accumulation of copper in steel scrap is becoming an increasingly problematic issue in the steelmaking industry. Accordingly, the present study was undertaken to investigate the removal of copper from a liquid Fe–Cu alloy via tapping under vacuum. Furthermore, the impact of surface-active components sulfur and oxygen was examined. For this purpose, four Fe–0.5 wt% Cu alloys with varying oxygen and sulfur contents were melted and subsequently poured at a pressure of 100 Pa. The findings indicate that alloys with low oxygen and sulfur content exhibited enhanced copper evaporation. Additionally, the evaporation of other tramp metals, including manganese, phosphorus, and tin, was observed, and the influence of sulfur and oxygen on this process was discussed. Furthermore, the vacuum treatment conditions for copper evaporation in industrial settings were explored.
Variation of Surface Tension of Liquid Metal with Fluorides in Tungsten Inert Gas Welding
Authors: Guo Jinchang , Bian Jianxiao , Zhang Jianrui , Li Chunkai
Published: October 2024

Real-time measuring and obtaining surface tension of liquid metal during the arc welding process is critical for studying the behavior of the weld pool, such as Marangoni flow and flow velocity. The dynamic variation of surface tension of weld pool during tungsten inert gas welding process with and without fluoride flux was measured by weld pool oscillation sensing system, and the effect of fluoride flux on surface tension and pool behavior was analyzed. The results show that the surface tension gradient of liquid metal can convert from a negative to a positive value in a critical arc time. The flow velocity of liquid metal and critical arc time significantly increased and decreased, respectively, with fluoride flux. The variation of surface tension, flow velocity, and critical arc time with fluoride flux was induced by arc temperature increasing.
Unveiling the Intricacies of Microbial Pigments as Sustainable Alternatives to Synthetic Colorants: Recent Trends and Advancements
Authors: Anshi  , Kapil Shikha , Goswami Lalit , Sharma Vipasha
Published: October 2024

Bio-pigments are the colored primary and secondary metabolites released by microbes under stress conditions and are crucial for adaptation. Bio-pigments are being widely accepted for industrial utilization due to their natural form, organic source, and biodegradability. Also, the ease of cultivation, scalability and cost-effectiveness in terms of pigment extraction is bringing bio-pigments into the limelight. Chemical dyes are carcinogenic and pose a serious threat to human lives, which is another issue that environmentalists must address. However, bacterial pigments are safe to employ; therefore, the food, pharmaceutical, textile, and cosmetics sectors may all benefit from their applications. The therapeutic nature of bacterial pigments is revealed because of their antimicrobial, anticancer, cytotoxic, and remarkable antioxidant properties. Bio-pigments also have multifaceted properties and thus can be an attractive source for the next generation to live a sustainable life. The present review discusses the importance of bacterial pigments over synthetic dyes and their therapeutic and industrial potential. Extensive literature has been reviewed on the biomedical application of bacterial pigments, and further opportunities and future challenges have been discussed.
One Health Approach to Study the Occurrence and Antimicrobial Resistance of Extended-Spectrum β-Lactamase- and Carbapenemase-Producing Escherichia coli and Klebsiella spp. in Urban Agriculture in Burkina Faso
Authors: Diarra Fatimata Bintou Josiane , Bonkoungou Isidore Juste Ouindgueta , Garba Zakaria , Somda Namwin Siourimè , Soma Djifahamaï , Nikiema Marguerite Edith Malatala , Bako Evariste , Sore Souleymane , Sawadogo Natéwindé , Barro Nicolas , Haukka Kaisa
Published: October 2024

Data on antimicrobial resistance in Burkina Faso’s agricultural sector is still limited. This study assessed the occurrence of extended-spectrum β-lactamase-producing Escherichia coli (ESBL-Ec) and Klebsiella spp. (ESBL-K) in lettuce, environment, and gardeners’ stools in market gardens in Ouagadougou, Burkina Faso. A total of 356 samples were collected from three vegetable gardens (76 lettuce, 76 soil, 62 manure, 63 irrigation water, and 79 human stools). The ESBL-selective medium was used for initial selection of ESBL-producing bacteria, and the isolates were further identified using biochemical tests. An antibiotic susceptibility test was performed using the disk diffusion method. The overall prevalence of ESBL-Ec and/or ESBL-K in the samples was 232/356 (65.2%). Of the lettuce samples, the prevalence of ESBL-Ec was 19/76 (25.0%) and ESBL-K 33/76 (43.4%). In the market gardens environment, the prevalence of ESBL-Ec was 32/201 (15.9%) and ESBL-K 124/201 (61.7%). In the gardeners’ stools, the prevalence of ESBL-Ec was 42/79 (53.2%) and ESBL-K 24/79 (30.4%). Two ESBL-K isolates were found to produce NDM carbapenemase. Due to the high prevalence of ESBL-producing bacteria, which may also be carbapenemase producers, it is necessary to monitor pathogens in agricultural products with a “One Health” approach to limit and prevent infections in the population.
Ten-Year Antimicrobial Resistance Trend in Uropathogenic Escherichia coli (UPEC) Isolated from Dogs and Cats Admitted to a Veterinary Teaching Hospital in Italy
Authors: Bellato Alessandro , Robino Patrizia , Stella Maria Cristina , Scalas Daniela , Savarino Paolo , Zanatta Renato , Re Giovanni , Nebbia Patrizia
Published: October 2024

Urinary tract infections (UTIs) are a common occurrence in cats and dogs. Surveillance of antibiotic resistance trends helps in the prudent selection of suitable antimicrobial agents. However, there are limited available data on this matter in Italy. This retrospective study aimed to investigate the trends of antimicrobial resistance in uropathogenic Escherichia coli (UPEC) isolated from cats and dogs over ten years (January 2014 to October 2023). Three hundred thirty-nine UPEC strains were isolated from urine samples submitted to the Veterinary Teaching Hospital of Torino (Italy). Antimicrobial susceptibility testing was conducted for up to 11 classes of antibacterials, categorized into four categories (A, B, C, and D) following the European Medicine Agency guidelines for prudent antimicrobial use in animals. The results reveal a higher resistance towards compounds in categories C and D, while fewer isolates were resistant to antibacterials in categories B and A. Resistance has steadily increased from 2014 to 2019. Starting from 2020, a decline in resistance is evident in all four categories. The reduction is more pronounced for the categories subject to the greatest restrictions under European and national legislation. The change in resistance trend is in line with findings from other European countries and food-production animals in Italy.
Breed Selection of Poplars Imposes Greater Selection Pressure on the Rhizosphere Bacterial Community
Authors: Liu Jinliang , Zhou Long , Lan Yan , Fan Junfeng
Published: October 2024

Breed selection alters the coevolution of plant–microbiome associations that have developed over long periods of natural evolution. We investigated the effects of breed selection on the rhizosphere microbiomes and metabolites of hybrid parents (I101 and 84K) and their offspring (Q1–Q5) using metagenomics and untargeted metabolomics. Rhizosphere archaeal, bacterial and fungal community β-diversity significantly differed among hybrid parents and offspring, but only the dominant bacterial phyla and bacterial community α-diversity revealed significant differences. Approximately 5.49%, 14.90% and 7.86% of the archaeal, bacterial and fungal species significantly differed among the poplar hybrid parents and offspring. Rhizosphere microbial functional genes and metabolites were both clustered into the following three groups: I101 and 84K; Q2 and Q4; and Q1, Q3 and Q5. Compared with the hybrid parents, 15 phytochemical compounds were enriched in the hybrid offspring and explained 7.15%, 18.24% and 6.68% of the total variation in the archaeal, bacterial and fungal community compositions, respectively. Rhizosphere metabolites significantly affected the bacterial community, rather than the archaeal and fungal communities. Our observations suggested that poplar breed selection imposed greater selection pressure on the rhizosphere bacterial community, which was mainly driven by metabolites.
Effects of Different Types and Ratios of Dry Tea Residues on Nutrient Content, In Vitro Rumen Fermentation, and the Bacterial Community of Ensiled Sweet Sorghum
Authors: Zhou Tong , Na Binbin , Lei Xingcheng , Qian Yuangan , Xie Yixiao , Zheng Yulong , Cheng Qiming , Li Ping , Chen Chao , Yang Fuyu , Sun Hong
Published: October 2024

Dry tea residue is a byproduct generated during the production, processing, and storage of tea leaves. The active ingredients and microbial composition of dried tea residue vary depending on different tea processing techniques. This study investigated the effects of six processed dry tea residues—green tea (G), black tea (B), raw Pu’er tea (Z), white tea (W), and ripe Pu’er tea (D)—at two addition ratios (5% and 10%) on the nutritional composition, fermentation quality, in vitro fermentation, and bacterial community of sweet sorghum (Sorghum bicolor) in the ensiling process. Compared to the control group (CK), the addition of tea residue significantly increased the crude protein (CP) content in silage by 17.9% to 180% (p < 0.05), and the content increased with increasing ratios of tea residue. The G10 treatment resulted in the highest CP content, reaching 16.4%. Including tea residue also influenced the ratio of ammonia nitrogen (NH3-N) to non-protein nitrogen (NPN). Furthermore, the G and Z treatments at both addition levels increased the total phenolic content, DPPH free-radical scavenging activity, and total antioxidant capacity of the sweet sorghum silage. Except for the Z5 and W10 treatments, the addition of tea residue did not significantly affect in vitro dry matter digestibility. Overall, this study showed that incorporating tea residue could enhance the nutritional quality and antioxidant capacity of sweet sorghum silage, and the G5 treatment performed the best. The research results suggested that dried tea residues have potential as silage additives.
Potential for the Recovery of Selected Metals and Critical Raw Materials from Slags from Polymineral Zn–Pb Ore Metallurgy—Part II
Authors: Świnder Henryk , Lejwoda Paweł , Krawczyk Piotr , Cempa Magdalena , Bauerek Arkadiusz
Published: October 2024

This paper presents the results of research on the possibility to obtain CRMs (REEs) and industrial metals (Zn) from slag as a waste generated as part of zinc and lead extraction processes. Physicochemical methods were used to separate CRM and Zn concentrates: magnetic separation, sintering with NaOH and leaching with selected mineral acids. After analysing the obtained results, it was found that the use of concentrated hydrochloric acid and a temperature of 363 K for leaching was effective in separating REEs from slags obtained from current production. The recovery rate in this case ranged from 83.73% for La to 98.03% for Eu. For slag samples (M1) obtained from current production from ZGH Bolesław S.A.(Poland) as well as HC Miasteczko Śląskie S.A. (Poland) and treated with concentrated HCl, the leaching level of Bi, Zn, Ni, Mn and P exceeded 90% compared to the content in the reference sample. For a historical slag sample from Ruda Śląska (Poland), treatment with concentrated HCl yielded a high leaching level of Cd (70.90%), Pb (78.66%), As (72.49%) and Mo (61.90%). A concentrate containing 1.64% of REEs and 67.1% of Zn was isolated from the solutions obtained after leaching by precipitation. An economic analysis of an REE concentrate extraction facility was also performed. For an operation of 17 years, the calculated NPV was −26,352,644 million EUR. The obtained results indicate that, for the analysed facility, recovering metals and critical raw materials from slag as a waste mass is not economically effective.
Graphite Made from Coal by High-Temperature Treatment: An Insight into the Nanometric Carbon Structural Evolution
Authors: Li Kuo , Zhu Yinghao , Cao Haiyue , Zhang Hao , Wu Yingke , Li Xiaoguang , Xu Zhanjie , Liu Qinfu
Published: October 2024

Graphite made from coal will not only widen the graphite mineral resource, but also significantly improve the value of coal utilization. In this study, anthracite coal was heated in the temperature range of 500 to 2900 °C to study the size increase of nanometric graphite crystallites from anthracite to real graphite. The carbon content rapidly increases to 99.2% when heated from room temperature to 1600 °C, and then gradually increases to 100% when the treated temperature increases to 2900 °C. The FTIR results show that methyl, methylene, and aromatic hydrocarbon, preexisting in the raw anthracite, were preserved in the JZS-500 sample, but that when the treated temperature ≥ 1000 °C, these C-H bonds almost disappear. The basic structural units (nano graphitic carbon) grow into distorted columns, and the basic structural units and micro-columns re-oriented and coalesced to form local molecular oriented domains with the temperature increase from anthracite to JZS-1500. When the temperature ≥ 1600 °C, amorphous carbon, onion-like carbon, turbostratic layers, and graphitic carbon co-occur within the graphitized coals. At the sub-micron scale, carbonization is a homogenous process, whereas graphitization is a heterogenous process. The average graphite crystalline size (La, lateral extension; Lc, stacking height) rapidly increases as the treatment temperature increases from 1600 to 2300 °C. Three coal structural transformation stages were classified according to the nanometric carbon structural evolution with temperature. This study will contribute to the efficient and value-added utilization of coal to make graphite materials.
Reviving Riches: Unleashing Critical Minerals from Copper Smelter Slag Through Hybrid Bioleaching Approach
Authors: Brar Kamalpreet Kaur , Magdouli Sara , Perreault Nancy N. , Tanabene Rayen , Brar Satinder Kaur
Published: October 2024

Due to the emission of hazardous chemicals and heat, the traditional smelting method used to extract critical minerals from ore and mine slag/tailings is considered bad for the environment. An environmentally friendly procedure that can stabilize sulfur emissions from mine waste without endangering the environment is bioleaching. In the present study, sequential oxidative (Oxi) and reductive (Red) bioleaching of acid-pretreated copper smelter slag using iron-oxidizing/reducing Acidithiobacillus ferrooxidans was applied to investigate critical minerals’ recovery for the dissolution of copper smelter slag. In this batch flask experiment, up to 55% Cu was recovered on day 11 during the Oxi stage, which increased to 80% during the Red stage on day 20. A sequential oxidative and reductive bioleaching of an acid-pretreated copper smelter slag at pH (1.8) and 30 °C positively affects the extraction of Cu (80%), Zn (77.1%), and Al (65.3%). In contrast to the aerobic bioleaching experiment, the reduction of Fe3+ iron under anaerobic conditions resulted in a more significant release of Fe2+ and sulfate, limiting the development of jarosite, surface passivation, and the subsequent loss of metal recovery due to co-precipitation with Fe3+. Overall, the Oxi-Red bioleaching process combined with acid pretreatment showed promising results toward creating a method for recovering valuable metals from metallurgical waste that is economical and environmentally beneficial.
Limits for the Identification of Smectites Mixed with Common Minerals Based on Short-Wave Infrared Spectroscopy
Authors: Santamaría-López Ángel , Suárez Mercedes
Published: October 2024

The identification of minerals, particularly clay minerals, using visible, near-infrared, and short-wave infrared (VNIR-SWIR) spectroscopy has gained prominence due to its efficiency and the advancement of remote hyperspectral sensors. However, identifying minerals in polymineralic samples remains challenging due to overlapping absorption features. This study prepared systematic binary mixtures of two smectites (dioctahedral and trioctahedral) with common non-clay minerals (calcite, dolomite, gypsum, quartz, and feldspar). Spectra from these mixtures were obtained using the ASD FieldSpec 4 Hi-Res spectroradiometer and analyzed with continuum removal and second derivative preprocessing to define detection limits. These limits indicate the minimum percentage of each mineral required for clear identification in various smectite–non-clay combinations. After continuum removal, smectites are identified at ≥5%–10% in mixtures with carbonates, quartz, and feldspar, but ≥70% is needed for gypsum. Non-clay minerals have detection limits of ≥70% for calcite and 20% for gypsum in the presence of smectites, while dolomite remains undetectable. The second derivative improves these limits, enabling smectite identification at 5% in carbonate mixtures and 5%–15% in gypsum mixtures. Calcite detection limits are 65%, and dolomite can be identified at ≥65% and ≥85% with dioctahedral and trioctahedral smectites, respectively. Gypsum detection limits are reduced to 10%, while quartz and feldspar cannot be identified due to lacking absorption features.
Solvent Effect on Cation⊗3π Interactions: A First-Principles Study
Authors: Mu Liuhua , Jiang Jie , Li Xiao-Yan , Sheng Shiqi
Published: October 2024

Cation⊗3π interactions play a special role in the behaviors of biological molecules and carbon-based materials in aqueous solutions, yet the effects of solvation on these interactions remain poorly understood. This study examines the sequential attachment of water molecules to cation⊗3π systems (cation = Li⁺, Na⁺, K⁺), revealing that solvation influences interaction strengths in opposing ways: solvation of the metal cation decreases the strengths of cation⊗3π interactions, while the solvation of the benzene molecule increases the strengths of cation⊗3π interactions, compared with the strengths of cation⊗3π interactions in the gas phase. The mechanism analyses revealed that in the presence of surrounding water molecules, the stability of cation⊗3π systems is generally enhanced by cation–π, π–π, water–π, and water–ion interactions, while water–water interactions typically have a destabilizing effect. In addition, the primary effect of water molecules at different adsorption sites is to modulate the Coulombic multipole–multipole interactions and the overlap between monomeric charge distributions, thereby influencing the changes in strengths of cation⊗3π interactions. Moreover, AIMD simulations further underscore the practical significance of cation⊗3π interactions. These findings provide valuable insights into the structures and the strengths of cation⊗3π interactions with the effect of solvation.
Effects of Phenolic Acids Produced from Food-Derived Flavonoids and Amino Acids by the Gut Microbiota on Health and Disease
Authors: Kiriyama Yoshimitsu , Tokumaru Hiroshi , Sadamoto Hisayo , Kobayashi Suguru , Nochi Hiromi
Published: October 2024

The gut microbiota metabolizes flavonoids, amino acids, dietary fiber, and other components of foods to produce a variety of gut microbiota-derived metabolites. Flavonoids are the largest group of polyphenols, and approximately 7000 flavonoids have been identified. A variety of phenolic acids are produced from flavonoids and amino acids through metabolic processes by the gut microbiota. Furthermore, these phenolic acids are easily absorbed. Phenolic acids generally represent phenolic compounds with one carboxylic acid group. Gut microbiota-derived phenolic acids have antiviral effects against several viruses, such as SARS-CoV-2 and influenza. Furthermore, phenolic acids influence the immune system by inhibiting the secretion of proinflammatory cytokines, such as interleukin-1β and tumor necrosis factor-α. In the nervous systems, phenolic acids may have protective effects against neurodegenerative diseases, such as Alzheimer’s and Parkinson’s diseases. Moreover, phenolic acids can improve levels of blood glucose, cholesterols, and triglycerides. Phenolic acids also improve cardiovascular functions, such as blood pressure and atherosclerotic lesions. This review focuses on the current knowledge of the effects of phenolic acids produced from food-derived flavonoids and amino acids by the gut microbiota on health and disease.
Palladium-Catalyzed C-H Functionalization and Flame-Retardant Properties of Isophosphinolines
Authors: Mengue Me Ndong Karen-Pacelye , Hariri Mina , Mwande-Maguene Gabin , Lebibi Jacques , Darvish Fatemeh , Safi Christine , Abdelli Kouceila , Daïch Adam , Negrell Claire , Sonnier Rodolphe , Dumazert Loic , Issaka Ibrahim Abdou Rachid , Tidjani Ilagouma Amadou , Virieux David , Ayad Tahar , Pirat Jean-Luc
Published: October 2024

C-H activation is a powerful strategy for forming C-C bonds without the need for prefunctionalization. In this paper, we present a general, direct, and regioselective palladium-catalyzed functionalization of a phosphorus heterocycle, 2-phenyl-1H-isophosphinoline 2-oxide. The mild reaction conditions enabled the introduction of various functionalized alkenes. Moreover, the flame-retardant properties of selected products clearly highlighted the synergy between the phosphine oxide and another heteroatom-based group, even in the condensed phase.
Cordyceps Polysaccharides: A Review of Their Immunomodulatory Effects
Authors: Chen Liping , Liu Xiao , Zheng Kaiyue , Wang Yang , Li Minglong , Zhang Yuyu , Cui Yuan , Deng Sichun , Liu Shiqi , Zhang Gaoju , Li Ling , He Yuxin
Published: October 2024

Cordyceps primarily consists of ascomycetes, a parasitic fungus that infects insects and arthropods. Recently, Cordyceps has been shown to manifest a diverse range of pharmacological activities, rendering it applicable for the treatment and mitigation of various diseases, such as diabetes, acute liver injury, and colitis. Many active constituents have been identified from Cordyceps sinensis, including cordycepin, adenosine, sterols, and polysaccharides. Polysaccharides constitute a primary active component of Cordyceps, exhibiting immunomodulatory effects. We searched the Web of Science database with the keywords of cordyceps, polysaccharide, and immune modulation; collected related studies from 2004 to 2024; and eliminated articles with low influence and workload. A review of the research advancements regarding the immunomodulatory effects of Cordyceps polysaccharides was conducted with the aim of furnishing valuable reference information. Research indicates that polysaccharides exhibiting immunomodulatory activity are predominantly sourced from Cordyceps sinensis and Cordyceps militaris. Immunological experimental results demonstrate that Cordyceps polysaccharides can augment the activities of macrophages, lymphocytes, and dendritic cells while fostering the expression of immune-active substances such as cytokines and chemokines. Furthermore, animal experiments have substantiated the immunomodulatory effects of Cordyceps polysaccharides. These effects encompass ameliorating immune suppression induced by drugs or radiation, enhancing immune organ indices, elevating the expression of immunoreactive substances, and mitigating immune evasion prompted by tumors. In conclusion, Cordyceps polysaccharides exhibit significant immunomodulatory activity and merit further investigation.
Synthesis and Docking Studies of Novel Spiro[5,8-methanoquinazoline-2,3′-indoline]-2′,4-dione Derivatives
Authors: Faragó Tünde , Mészáros Rebeka , Wéber Edit , Palkó Márta
Published: October 2024

In this study, a set of spiro[5,8-methanoquinazoline-2,3′-indoline]-2′,4-dione derivatives 3a–p were synthesized starting from unsubstituted and N-methyl-substituted diendo- and diexo-2-aminonorbornene carboxamides, as well as various substituted isatins. The typical method involves a condensation reaction of alicyclic aminocarboxamide and isatin in the presence of a catalyst, using a solvent and an acceptable temperature. We developed a cost-effective and ecologically benign high-speed ball milling (HSBM), microwave irradiation (MW), and continuous flow (CF) technique to synthesize spiroquinazolinone molecule 3a. The structures of the synthesized compounds 3a–p were determined using 1D and 2D NMR spectroscopies. Furthermore, docking studies and absorption, distribution, metabolism, and toxicity (ADMET) predictions were used in this work. In agreement with the corresponding features found in the case of both the SARS-CoV-2 main protease (RCSB Protein Data Bank: 6LU7) and human mast cell tryptase (RCSB Protein Data Bank: 2ZA5) based on the estimated total energy and binding affinity, H bonds, and hydrophobicity in silico, compound 3d among our 3a–g, 3i–k, and 3m derivatives was found to be our top-rated compound.
Method for Valorization of Coffee Cherry Waste via Hydrothermal Valorization Using Organic and Inorganic Acids as Catalysts
Authors: Lozano Pérez Alejandra Sophia , Romero Mahecha Valentina , Guerrero Fajardo Carlos Alberto
Published: October 2024

The valorization of coffee cherry waste through hydrothermal carbonization (HTC) was investigated using various organic and inorganic acid catalysts to produce platform chemicals. This study aimed to evaluate the effectiveness of these catalysts for enhancing reaction rates, improving yields, and promoting selectivity. The results showed that sulfuric acid and adipic acid were the most effective, each resulting in a 20% increase in the total yield, demonstrating the potential of organic acids as efficient catalysts in HTC. Other catalysts, such as benzoic acid and phenylacetic acid, also showed promising results, while butyric acid significantly decreased the total yield. The most abundantly produced platform chemicals were sugars, followed by formic acid, levulinic acid, HMF, and furfural. These findings highlight the potential of coffee cherry waste as a valuable resource for producing key chemicals, and the feasibility of hydrothermal carbonization as a sustainable approach for biomass valorization. This study emphasizes the importance of selecting the appropriate catalysts to optimize the conversion process and maximize the extraction of valuable chemicals. The environmental and economic implications of these findings are significant, as they can contribute to the development of sustainable and efficient biomass utilization technologies that could transform agricultural waste into high-value products while reducing waste and promoting a circular economy.
Versatility of the Templated Surface Assembly of Nanoparticles from Water-in-Oil Microemulsions in Equivalent Hybrid Nanostructured Films
Authors: Fortes Martín Rebeca , Rüstig Sibylle , Bald Ilko , Koetz Joachim
Published: October 2024

Water-in-oil microemulsions, as stable colloidal dispersions from quasi-ternary mixtures, have been used in diverse applications, including nanoreactors for confined chemical processes. Their use as soft templates not only includes nanomaterial synthesis but also the interfacial assembly of nanoparticles in hybrid nanostructures. Especially the hierarchical arrangement of different types of nanoparticles over a surface in filament networks constitutes an interesting bottom-up strategy for facile and tunable film coating. Herein, we demonstrate the versatility of this surface assembly from microemulsion dispersions. Transmission and Scanning Electron Microscopy, in addition to UV–Vis Transmittance Spectroscopy, proved the assembly tunability after solvent evaporation under different conditions: the nanostructured films can be formed over different surfaces, using different compositions of liquid phases, as well as with the incorporation of different nanoparticle materials while keeping equivalent surface functionalization. This offers the possibility of adapting different components and conditions for coating tuning on a larger scale with simple procedures.
In Silico Design of Novel EpCAM-Binding Aptamers for Targeted Delivery of RNA Therapeutics
Authors: Driscoll Julia , Gondaliya Piyush , Ziemer Abbye , Yan Irene K. , Gupta Yash , Patel Tushar
Published: October 2024

Aptamers are short DNA or RNA sequences that adopt 3D structures and can bind to protein targets with high binding affinity and specificity. Aptamers exhibit excellent tissue penetration, are inexpensive to produce, and can be internalized by cells. Therefore, aptamers are attractive targeting ligands to direct the delivery of theranostic agents to the desired cells. Epithelial cell adhesion molecule (EpCAM) is a tumor-associated antigen that is aberrantly overexpressed on many epithelial-derived cancers, including on cholangiocarcinoma (CCA) cells. Its expression on treatment-resistant cancer stem cells, along with its abundance in the CCA tumor microenvironment, highlights the need to develop EpCAM-targeted therapies for CCA. Herein, an in silico approach was used to design and screen DNA aptamers capable of binding to the EpCAM monomer and homodimer. Two aptamers, PLD01 and PLD02, met the selection criteria and were validated in vitro. Both aptamers exhibited high affinity for EpCAM+ CCA cells, with negligible binding to EpCAM- leukemia cells. Modified versions of PLD01 and PLD02 were successfully incorporated into the membranes of milk-derived nanovesicles. PLD01-functionalized nanovesicles enabled EpCAM-targeted delivery of the therapeutic cargo to CCA cells. In summary, these EpCAM-targeting aptamers can be utilized to direct the delivery of theranostic agents to EpCAM-expressing cells.
Three-Dimensional (3D) Surface-Enhanced Raman Spectroscopy (SERS) Substrates for Sensing Low-Concentration Molecules in Solution
Authors: Mukherjee Ashutosh , Wackenhut Frank , Meixner Alfred J. , Mayer Hermann A. , Brecht Marc
Published: October 2024

The use of surface-enhanced Raman spectroscopy (SERS) in liquid solutions has always been challenging due to signal fluctuations, inconsistent data, and difficulties in obtaining reliable results, especially at very low analyte concentrations. In our study, we introduce a new method using a three-dimensional (3D) SERS substrate made of silica microparticles (SMPs) with attached plasmonic nanoparticles (NPs). These SMPs were placed in low-concentration analyte solutions for SERS analysis. In the first approach to perform SERS in a 3D environment, glycerin was used to immobilize the particles, which enabled high-resolution SERS imaging. Additionally, we conducted time-dependent SERS measurements in an aqueous solution, where freely suspended SMPs passed through the laser focus. In both scenarios, EFs larger than 200 were achieved, which enabled the detection of low-abundance analytes. Our study demonstrates a reliable and reproducible method for performing SERS in liquid environments, offering significant advantages for the real-time analysis of dynamic processes, sensitive detection of low-concentration molecules, and potential applications in biomolecular interaction studies, environmental monitoring, and biomedical diagnostics.
Solar Light Elimination of Bacteria, Yeast and Organic Pollutants by Effective Photocatalysts Based on Ag/Cr-TiO2 and Pd/Cr-TiO2
Authors: Hernández-Laverde Mónica , Morante Nicola , Gutiérrez Blanca Liliana , Murcia Julie Joseane , Monzillo Katia , Sannino Diana , Vaiano Vincenzo
Published: October 2024

This study focused on searching for more effective nanomaterials for environmental remediation and health protection; thus, coliform bacteria, yeast and the organic food dye sunset yellow were selected as target pollutants to be eliminated under solar light by Ag/Cr-TiO2 and Pd/Cr-TiO2. Firstly, Cr3+ was in situ incorporated into the anatase crystalline lattice by the sol-gel method; then, Ag or Pd nanoparticles were deposited on Cr-TiO2 by chemical photoreduction. The scientific challenge addressed by the development of these composites was to analyse the recovery of Cr, to be employed in photocatalyst formulation and the enhancement of the TiO2 photocatalytic activity by addition of other noble metals. By extensive characterization, it was found that after TiO2 doping with chromium, the parameters of the crystal lattice slightly increased, due to the incorporation of Cr ions into the lattice. The TiO2 band gap decreased after Cr addition, but an increase in the optical absorptions towards the visible region after noble metals deposition was also observed, which was dependent of the Ag or Pd loading. Generally, it was observed that the noble metals type is a factor that strongly influenced the effectiveness of the photocatalysts concerning each substrate studied. Thus, by using Ag(0.1%)/Cr-TiO2, the complete elimination of E. coli from samples of water coming from a highly polluted river was achieved. Pd(0.5%)/Cr-TiO2 showed the highest efficiency in the elimination of S. cerevisiae from a lab prepared strain. On the other hand, the Pd(0.1%)/Cr-TiO2 sample shows the highest dye degradation rate, achieving 92% of TOC removal after 180 min.
MAPLE-Deposited Perylene Diimide Derivative Based Layers for Optoelectronic Applications
Authors: Breazu Carmen , Girtan Mihaela , Stanculescu Anca , Preda Nicoleta , Rasoga Oana , Costas Andreea , Catargiu Ana Maria , Socol Gabriel , Stochioiu Andrei , Popescu-Pelin Gianina , Iftimie Sorina , Petre Gabriela , Socol Marcela
Published: October 2024

Nowadays, the development of devices based on organic materials is an interesting research challenge. The performance of such devices is strongly influenced by material selection, material properties, design, and the manufacturing process. Usually, buckminsterfullerene (C60) is employed as electron transport material in organic photovoltaic (OPV) devices due to its high mobility. However, considering its low solubility, there have been many attempts to replace it with more soluble non-fullerene compounds. In this study, bulk heterojunction thin films with various compositions of zinc phthalocyanine (ZnPc), a perylene diimide derivative, or C60 were prepared by matrix-assisted pulsed laser evaporation (MAPLE) technique to assess the influence of C60 replacement on fabricated heterostructure properties. The investigations revealed that the optical features and the electrical parameters of the organic heterostructures based on this perylene diimide derivative used as an organic acceptor were improved. An increase in the JSC value (4.3 × 10−4 A/cm2) was obtained for the structures where the perylene diimide derivative acceptor entirely replaced C60 compared to the JSC value (7.5 × 10−8 A/cm2) for the heterostructure fabricated only with fullerene. These results are encouraging, demonstrating the potential of non-fullerene compounds as electron transport material in OPV devices.
First Molecular Characterization of Small Ruminant Lentiviruses in Hungarian Goat Population
Authors: Ózsvári László , Bárdos Krisztina , Moroz-Fik Agata , Biernacka Kinga , Mickiewicz Marcin , Nowek Zofia , Abril Carlos Eduardo , Bertoni Giuseppe , Stuen Snorre , Petkevičius Saulius , Kaba Jarosław , Czopowicz Michał
Published: October 2024

In 2023, a molecular study was conducted on the Hungarian goat population to determine genotypes and subtypes of small ruminant lentiviruses (SRLV) infecting these herds. Ten goat herds seropositive for SRLV infection according to a serosurvey conducted earlier in Hungary were selected, and 135 adult goats (>1 year old) were blood sampled. The two-stage nested real-time PCR (nRT-PCR) was used to detect proviral DNA of SRLV and distinguish between two main viral genotypes (A and B). PCR products were submitted for Sanger dideoxy sequencing, and phylogenetic and molecular evolutionary analyses were conducted on the 200–250 bp-long proviral DNA sequences from the end of long terminal repeat (LTR) region and beginning of gag gene using the MEGA11 software. Reference strains included strains most identical to Hungarian sequences according to the Standard Nucleotide BLAST and prototypic strains for the relevant genotypes and subtypes. Proviral DNA of SRLV was detected in goats from all ten tested herds. A single SRLV genotype was detected in 6 herds—genotype A in three herds and B also in three herds. In four herds, mixed infection with genotypes A and B was confirmed. In total, 110/135 seropositive goats tested positive in the nRT-PCR (81.5%): 49/110 goats (44.5%) for genotype A, 54/110 goats (49.1%) for genotype B, and 7/110 goats (6.4%) for both genotypes. Hungarian sequences belonged to subtypes A1/A18, A2, and subtype B1. This is the first study which shows that Hungarian goats are infected by SRLV belonging to both genotypes A and B.
How AI Could Help Us in the Epidemiology and Diagnosis of Acute Respiratory Infections?
Authors: Epelde Francisco
Published: October 2024

Acute respiratory infections (ARIs) represent a significant global health burden, contributing to high morbidity and mortality rates, particularly in vulnerable populations. Traditional methods for diagnosing and tracking ARIs often face limitations in terms of speed, accuracy, and scalability. The advent of artificial intelligence (AI) has the potential to revolutionize these processes by enhancing early detection, precise diagnosis, and effective epidemiological tracking. This review explores the integration of AI in the epidemiology and diagnosis of ARIs, highlighting its capabilities, current applications, and future prospects. By examining recent advancements and existing studies, this paper provides a comprehensive understanding of how AI can improve ARI management, offering insights into its practical applications and the challenges that must be addressed to realize its full potential.
Exploring Condition-Specific Variability in the Ureteral Stent Microbiome
Authors: Mousavi Ava , Thaker Karan N. , Ackerman James E. , Diaz Niccole , Martin Rick , Tipton Craig D. , Tallman Nick , Henao Lina Marcella , Nassiri Nima , Veale Jeffrey , Ackerman Anne Lenore , Scotland Kymora B.
Published: October 2024

(1) Background: Indwelling ureteral stents are commonly used urological devices to maintain ureteral patency, yet they have been associated with complications such as infections. Some studies have shown that bacteria adhere to and create an antimicrobial-resistant biofilm on stents. One factor that may impact biofilm formation is the original condition informing stent placement, such as kidney stones and renal allografts. Both kidney stones and renal allografts are independently associated with infection, yet the differential stent microbiomes of these populations remain poorly characterized. Our objective was to characterize these microbiomes in order to inform urological health practice and help prevent ureteral stent-associated infections. (2) Methods: Stents were collected from kidney stone and renal transplant recipients undergoing routine cystoscopic stent removal. Microbial DNA was extracted from stents and analyzed using 16S Next Generation Sequencing. Descriptive statistics, alpha diversity, and beta diversity methods were used for statistical analysis. (3) Results: The microbiome of ureteral stents in kidney stone and transplant patients is composed of unique species, each with different biofilm-forming abilities. (4) Conclusions: Our findings demonstrate that the microbiome of stents differs based on preceding condition. It is important to conduct future studies that explore this microbiome further to understand what type of stent-associated infection someone may develop based on their initial condition.
Numerical Verification of a Polarization-Insensitive Electrically Tunable Far Infrared Band-Stop Meta-Surface Filter
Authors: Li Zheng , Lu Yuying , Han Yichi , Li Hanjie , Niu Zhenqi , Liu Xiaomin , Wei Chaoyang , Shao Jianda
Published: October 2024

Tunable filters have many potential applications in diverse fields, including high-capacity communications, dynamic beam shaping and spectral imaging. Although providing a high-performance solution for actively tunable devices, metasurface combined with tunable materials faces the great challenges of limited tuning range and modulation depth. Here, we propose a far-infrared tunable band-stop filter based on Fabry-Perot (FP) resonators and graphene surface plasmons. By switching the wavelength of the critical coupling condition of the filter via the gate voltage applied on graphene, achieving the dynamically tunable band-stop filtering at the central wavelengths from 12.4 μm to 14.1 μm with a modulation depth of more than 99%. Due to the symmetry of the proposed meta-atoms, the filter is insensitive to the polarization direction of the incident light. And it can realize more than 85% filtering efficiency within 60° angle of incidence around the vertical direction. By adjusting the geometry of the meta-atoms structure, it is feasible to move the operational range from the near-infrared to terahertz bands.
All-Dielectric Dual-Band Anisotropic Zero-Index Materials
Authors: Sun Baoyin , Mei Ran , Li Mingyan , Xu Yadong , Luo Jie , Liu Youwen
Published: October 2024

Zero-index materials, characterized by near-zero permittivity and/or permeability, represent a distinctive class of materials that exhibit a range of novel physical phenomena and have potential for various advanced applications. However, conventional zero-index materials are often hindered by constraints such as narrow bandwidth and significant material loss at high frequencies. Here, we numerically demonstrate a scheme for realizing low-loss all-dielectric dual-band anisotropic zero-index materials utilizing three-dimensional terahertz silicon photonic crystals. The designed silicon photonic crystal supports dual semi-Dirac cones with linear-parabolic dispersions at two distinct frequencies, functioning as an effective double-zero material along two specific propagation directions and as an impedance-mismatched single-zero material along the orthogonal direction at the two frequencies. Highly anisotropic wave transport properties arising from the unique dispersion and extreme anisotropy are further demonstrated. Our findings not only show a novel methodology for achieving low-loss zero-index materials with expanded operational frequencies but also open up promising avenues for advanced electromagnetic wave manipulation.
The Profile of Phenolic Compounds Identified in Pitaya Fruits, Health Effects, and Food Applications: An Integrative Review
Authors: Coelho Vinicius Serafim , de Moura Daniela Gomes , Aguiar Lara Louzada , Ribeiro Lucas Victor , Silva Viviane Dias Medeiros , da Veiga Correia Vinícius Tadeu , Melo Angelita Cristine , Silva Mauro Ramalho , de Paula Ana Cardoso Clemente Filha Ferreira , de Araújo Raquel Linhares Bello , Melo Julio Onesio Ferreira
Published: October 2024

Objective: This integrative review aimed to identify the phenolic compounds present in pitayas (dragon fruit). Methods: We employed a comprehensive search strategy, encompassing full-text articles published between 2013 and 2023 in Portuguese, English, and Spanish from databases indexed in ScienceDirect, Capes Periodics, Scielo, and PubMed. The study’s selection was guided by the question, “What are the main phenolic compounds found in pitaya fruits?”. Results: After screening 601 papers, 57 met the inclusion criteria. The identified phytochemicals have been associated with a range of health benefits, including antioxidant, anti-inflammatory, and anxiolytic properties. Additionally, they exhibit promising applications in the management of cancer, diabetes, and obesity. These 57 studies encompassed various genera, including Hylocereus, Selenicereus, and Stenocereus. Notably, Hylocereus undatus and Hylocereus polyrhizus emerged as the most extensively characterized species regarding polyphenol content. Analysis revealed that flavonoids, particularly kaempferol and rutin, were the predominant phenolic class within the pulp and peel of these fruits. Additionally, hydroxycinnamic and benzoic acid derivatives, especially chlorogenic acid, caffeic, protocatechuic, synaptic, and ellagic acid, were frequently reported. Furthermore, betalains, specifically betacyanins, were identified, contributing to the characteristic purplish-red color of the pitaya peel and pulp. These betalains hold significant potential as natural colorants in the food industry. Conclusion: Therefore, the different pitayas have promising sources for the extraction of pigments for incorporation in the food industry. We recommend further studies investigate their potential as nutraceuticals.