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Search Results (707)

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Keywords = O(3, 2) group

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21 pages, 4988 KiB  
Article
Ozone Exposure Induces Prediabetic Symptoms Through Hepatic Glycogen Metabolism and Insulin Resistance
by Yuchai Tian, Xiaoyun Wu, Zhihua Gong, Xiaomin Liang, Huizhen Zhu, Jiyue Zhang, Yangcheng Hu, Bin Li, Pengchong Xu, Kaiyue Guo and Huifeng Yue
Toxics 2025, 13(8), 652; https://doi.org/10.3390/toxics13080652 - 31 Jul 2025
Viewed by 299
Abstract
(1) Background: Epidemiological studies link ozone (O3) exposure to diabetes risk, but mechanisms and early biomarkers remain unclear. (2) Methods: Female mice exposed to 0.5/1.0 ppm O3 were assessed for glucose tolerance and HOMA (homeostasis model assessment) index. Genes related [...] Read more.
(1) Background: Epidemiological studies link ozone (O3) exposure to diabetes risk, but mechanisms and early biomarkers remain unclear. (2) Methods: Female mice exposed to 0.5/1.0 ppm O3 were assessed for glucose tolerance and HOMA (homeostasis model assessment) index. Genes related to impaired glucose tolerance and insulin resistance were screened through the Comparative Toxicogenomics Database (CTD), and verified using quantitative real-time PCR. In addition, liver histopathological observations and the determination of basic biochemical indicators were conducted, and targeted metabolomics analysis was performed on the liver to verify glycogen levels and gene expression. In vitro validation was conducted with HepG2 and Min6 cell lines. (3) Results: Fasting blood glucose and insulin resistance were elevated following O3 exposure. Given that the liver plays a critical role in glucose metabolism, we further investigated hepatocyte apoptosis and alterations in glycogen metabolism, including reduced glycogen levels and genetic dysregulation. Metabolomics analysis revealed abnormalities in fructose metabolism and glycogen synthesis in the livers of the O3-exposed group. In vitro studies demonstrated that oxidative stress enhances both liver cell apoptosis and insulin resistance in pancreatic islet β cells. (4) Conclusions: O3 triggers prediabetes symptoms via hepatic metabolic dysfunction and hepatocyte apoptosis. The identified metabolites and genes offer potential as early biomarkers and therapeutic targets. Full article
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13 pages, 615 KiB  
Article
Euthyroid Sick Syndrome as an Index of Prognosis in Severe COVID-19 Disease
by Lambros Athanassiou, Ifigenia Kostoglou-Athanassiou, Georgia Kaiafa, Sofia Nikolakopoulou, Alexandra Konstantinou, Olga Mascha, Charilaos Samaras, Christos Savopoulos, Yehuda Shoenfeld and Panagiotis Athanassiou
Medicina 2025, 61(8), 1372; https://doi.org/10.3390/medicina61081372 - 29 Jul 2025
Viewed by 227
Abstract
Background and Objectives: Euthyroid sick syndrome, or non-thyroidal illness syndrome, has been observed in severely ill patients and has been found to be an index of prognosis. It has been detected in patients with severe infectious diseases, e.g., those with severe COVID-19 [...] Read more.
Background and Objectives: Euthyroid sick syndrome, or non-thyroidal illness syndrome, has been observed in severely ill patients and has been found to be an index of prognosis. It has been detected in patients with severe infectious diseases, e.g., those with severe COVID-19 infection. Prognostic indicators of the outcome of severe COVID-19 disease are important for the prognosis of individual as well as groups of patients. The aim of this study was to identify euthyroid sick syndrome in patients admitted for severe COVID-19 disease and its relationship to disease severity and outcome. Materials and Methods: In a cohort of patients admitted to hospital for severe COVID-19 disease, thyroid function in patients requiring hospitalization was evaluated by measuring TSH, FreeT3 (FT3), and FreeT4 (FT4) levels. Patients were classified into four groups: a group with uncompromised respiratory function (pO2 > 70 mmHg, without need of oxygen supplementation) (disease severity 1); a group with mild respiratory insufficiency (pO2 50–60 mmHg, in need of oxygen supplementation with nasal cannula) (disease severity 2); a group with severe respiratory insufficiency (pO2 < 50 mmHg, in need of oxygen supplementation with high flow oxygen) (disease severity 3); and a group with severe respiratory insufficiency requiring intubation (pO2 < 60 mmHg on high flow oxygen supplementation) (disease severity 4). Results: In this cohort, euthyroid sick syndrome was diagnosed in 57.1% of the patients. The presence of euthyroid sick syndrome was related to increased disease severity and adverse disease outcome, i.e., death. FT3 levels were inversely related to CRP levels. Conclusions: Euthyroid sick syndrome may be observed in severe COVID-19 disease and is related to increased disease severity and adverse outcomes. Measurement of thyroid hormones in patients hospitalized for severe COVID-19 infection may aid in the prognosis of the disease. Full article
(This article belongs to the Section Epidemiology & Public Health)
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11 pages, 272 KiB  
Article
Analytical and Clinical Validation of the ConfiSign HIV Self-Test for Blood-Based HIV Screening
by Hyeyoung Lee, Ae-Ran Choi, Hye-Sun Park, JoungOk Kim, Seo-A Park, Seungok Lee, Jaeeun Yoo, Ji Sang Yoon, Sang Il Kim, Yoon Hee Jun, Younjeong Kim, Yeon Jeong Jeong and Eun-Jee Oh
Diagnostics 2025, 15(14), 1833; https://doi.org/10.3390/diagnostics15141833 - 21 Jul 2025
Viewed by 379
Abstract
Background/Objectives: Since the World Health Organization (WHO) recommended HIV self-testing as an alternative to traditional facility-based testing in 2016, it has been increasingly adopted worldwide. This study aimed to evaluate the performance of the ConfiSign HIV Self-Test (GenBody Inc., Republic of Korea), [...] Read more.
Background/Objectives: Since the World Health Organization (WHO) recommended HIV self-testing as an alternative to traditional facility-based testing in 2016, it has been increasingly adopted worldwide. This study aimed to evaluate the performance of the ConfiSign HIV Self-Test (GenBody Inc., Republic of Korea), a newly developed blood-based immunochromatographic assay for the qualitative detection of total antibodies (IgG and IgM) against HIV-1/HIV-2. Methods: The evaluation included four components: (1) retrospective analysis of 1400 archived serum samples (400 HIV-positive and 1000 HIV-negative samples), (2) prospective self-testing by 335 participants (112 HIV-positive participants and 223 individuals with an unknown HIV status, including healthy volunteers), (3) assessment using seroconversion panels and diverse HIV subtypes, and (4) analytical specificity testing for cross-reactivity and interference. The Elecsys HIV combi PT and Alinity I HIV Ag/Ab Combo assays were used as reference assays. Results: In retrospective testing, the ConfiSign HIV Self-Test achieved a positive percent agreement (PPA) of 100%, a negative percent agreement (NPA) of 99.2%, and a Cohen’s kappa value of 0.986, showing excellent agreement with the reference assays. In the prospective study, the test showed 100% sensitivity and specificity, with a low invalid result rate of 1.8%. All HIV-positive samples, including those with low signal-to-cutoff (S/Co) values in the Alinity I assay, were correctly identified. The test also reliably detected early seroconversion samples and accurately identified a broad range of HIV-1 subtypes (A, B, C, D, F, G, CRF01_AE, CRF02_AG, and group O) as well as HIV-2. No cross-reactivity or interference was observed with samples that were positive for hepatitis viruses, cytomegalovirus, Epstein–Barr virus, varicella zoster virus, influenza, HTLV-1, HTLV-2, or malaria. Conclusions: The ConfiSign HIV Self-Test demonstrated excellent sensitivity, specificity, and robustness across diverse clinical samples, supporting its reliability and practicality as a self-testing option for HIV-1/2 antibody detection. Full article
(This article belongs to the Section Diagnostic Microbiology and Infectious Disease)
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14 pages, 1078 KiB  
Article
Studies on a New 1,3,4-Oxadiazole Bixin Dimer for Potential Application in Dye-Sensitized Solar Cells
by Afonso Santine M. M. Velez, Daniela Pinheiro, Carlos Serpa, Rosane Nora Castro, Marco Edilson Freire de Lima and Otávio Augusto Chaves
Reactions 2025, 6(3), 39; https://doi.org/10.3390/reactions6030039 - 13 Jul 2025
Viewed by 364
Abstract
Dye-sensitized solar cells (DSSCs) have emerged as a promising technology for converting sunlight into electricity at a low cost; however, it is still necessary to find a photostable, low-cost, and efficient photosensitizer. In this sense, the natural product bixin (Dye 1) [...] Read more.
Dye-sensitized solar cells (DSSCs) have emerged as a promising technology for converting sunlight into electricity at a low cost; however, it is still necessary to find a photostable, low-cost, and efficient photosensitizer. In this sense, the natural product bixin (Dye 1) has previously been reported as a potential photosensitizer. Thus, the present work reports the full synthesis of diester and diacid hybrids (Dyes 2 and 3, respectively, with corresponding yields of 93% and 52%) using the natural product bixin as a starting material and 1,3,4-oxadiazole ring as a connected point. The hydrolysis step of Dye 2 aims to obtain Dye 3 with a structural capacity to anchor the titanium dioxide (TiO2) nanofilms via the carboxylic acid group. Both compounds (Dyes 1 and 3) can be adsorbed via pseudo-first order on the surface of TiO2 nanofilms, reaching saturation after 10 and 6 min of exposure in an organic solution (1 × 10−5 M), respectively, with adsorption kinetics of the semisynthetic compound almost twofold higher than the natural product. Contrary to expectations, Dye 3 had spectral behavior similar to Dye 1, but with better frontier molecular orbital (FMO) parameters, indicating that Dye 3 will probably behave very similarly or have slightly better photovoltaic performance than Dye 1 in future DSSC measurements. Full article
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36 pages, 2877 KiB  
Article
Dual-Oriented Targeted Nanostructured SERS Label-Free Immunosensor for Detection, Quantification, and Analysis of Breast Cancer Biomarker Concentrations in Blood Serum
by Mohammad E. Khosroshahi, Christine Gaoiran, Vithurshan Umashanker, Hayagreev Veeru and Pranav Panday
Biosensors 2025, 15(7), 447; https://doi.org/10.3390/bios15070447 - 11 Jul 2025
Viewed by 398
Abstract
In clinical applications of surface-enhanced Raman spectroscopy (SERS) immunosensors, accurately determining analyte biomarker concentrations is essential. This study presents a non-invasive approach for quantifying various breast cancer biomarkers—including human epidermal growth factor receptor II (HER-II) (2+, 3+ (I), 3+ (II), 3+ (III), and [...] Read more.
In clinical applications of surface-enhanced Raman spectroscopy (SERS) immunosensors, accurately determining analyte biomarker concentrations is essential. This study presents a non-invasive approach for quantifying various breast cancer biomarkers—including human epidermal growth factor receptor II (HER-II) (2+, 3+ (I), 3+ (II), 3+ (III), and positive IV) and CA 15-3—using a directional, plasmonically active, label-free SERS sensor. Each stage of sensor functionalization, conjugation, and biomarker interaction was verified by UV–Vis spectroscopy. Atomic force microscopy (AFM) characterized the morphology of gold nanourchin (GNU)-immobilized printed circuit board (PCB) substrates. An enhancement factor of ≈ 0.5 × 105 was achieved using Rhodamine 6G as the probe molecule. Calibration curves were initially established using standard HER-II solutions at concentrations ranging from 1 to 100 ng/mL and CA 15-3 at concentrations from 10 to 100 U/mL. The SERS signal intensities in the 620–720 nm region were plotted against concentration, yielding linear sensitivity with R2 values of 0.942 and 0.800 for HER-II and CA15-3, respectively. The same procedure was applied to breast cancer serum (BCS) samples, allowing unknown biomarker concentrations to be determined based on the corresponding calibration curves. SERS data were processed using the filtfilt filter from scipy.signal for smoothing and then baseline-corrected with the Improved Asymmetric Least Squares (IASLS) algorithm from the pybaselines.Whittaker library. Principal Component Analysis (PCA) effectively distinguished the sample groups and revealed spectral differences before and after biomarker interactions. Key Raman peaks were attributed to functional groups including N–H (primary and secondary amines), C–H antisymmetric stretching, C–N (amines), C=O antisymmetric stretching, NH3+ (amines), carbohydrates, glycine, alanine, amides III, C=N stretches, and NH2 in primary amides. Full article
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17 pages, 7952 KiB  
Article
Achyrophanite, (K,Na)3(Fe3+,Ti,Al,Mg)5O2(AsO4)5, a New Mineral with the Novel Structure Type from Fumarolic Exhalations of the Tolbachik Volcano, Kamchatka, Russia
by Igor V. Pekov, Natalia V. Zubkova, Natalia N. Koshlyakova, Dmitry I. Belakovskiy, Marina F. Vigasina, Atali A. Agakhanov, Sergey N. Britvin, Anna G. Turchkova, Evgeny G. Sidorov, Pavel S. Zhegunov and Dmitry Yu. Pushcharovsky
Minerals 2025, 15(7), 706; https://doi.org/10.3390/min15070706 - 2 Jul 2025
Viewed by 301
Abstract
The new mineral achyrophanite (K,Na)3(Fe3+,Ti,Al,Mg)5O2(AsO4)5 was found in high-temperature sublimates of the Arsenatnaya fumarole at the Second scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, [...] Read more.
The new mineral achyrophanite (K,Na)3(Fe3+,Ti,Al,Mg)5O2(AsO4)5 was found in high-temperature sublimates of the Arsenatnaya fumarole at the Second scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, Russia. It is associated with aphthitalite-group sulfates, hematite, alluaudite-group arsenates (badalovite, calciojohillerite, johillerite, nickenichite, hatertite, and khrenovite), ozerovaite, pansnerite, arsenatrotitanite, yurmarinite, svabite, tilasite, katiarsite, yurgensonite, As-bearing sanidine, anhydrite, rutile, cassiterite, and pseudobrookite. Achyrophanite occurs as long-prismatic to acicular or, rarer, tabular crystals up to 0.02 × 0.2 × 1.5 mm, which form parallel, radiating, bush-like, or chaotic aggregates up to 3 mm across. It is transparent, straw-yellow to golden yellow, with strong vitreous luster. The mineral is brittle, with (001) perfect cleavage. Dcalc is 3.814 g cm–3. Achyrophanite is optically biaxial (+), α = 1.823(7), β = 1.840(7), γ = 1.895(7) (589 nm), 2V (meas.) = 60(10)°. Chemical composition (wt.%, electron microprobe) is: Na2O 3.68, K2O 9.32, CaO 0.38, MgO 1.37, MnO 0.08, CuO 0.82, ZnO 0.48, Al2O3 2.09, Fe2O3 20.42, SiO2 0.12, TiO2 7.35, P2O5 0.14, V2O5 0.33, As2O5 51.88, SO3 1.04, and total 99.40. The empirical formula calculated based on 22 O apfu is Na1.29K2.15Ca0.07Mg0.34Mn0.01Cu0.11Zn0.06Al0.44Fe3+2.77Ti1.00Si0.02P0.02S0.14V0.04As4.90O22. Achyrophanite is orthorhombic, space group P2221, a = 6.5824(2), b = 13.2488(4), c = 10.7613(3) Å, V = 938.48(5) Å3 and Z = 2. The strongest reflections of the PXRD pattern [d,Å(I)(hkl)] are 5.615(59)(101), 4.174(42)(022), 3.669(31)(130), 3.148(33)(103), 2.852(43)(141), 2.814(100)(042, 202), 2.689(29)(004), and 2.237(28)(152). The crystal structure of achyrophanite (solved from single-crystal XRD data, R = 4.47%) is unique. It is based on the octahedral-tetrahedral M-T-O pseudo-framework (M = Fe3+ with admixed Ti, Al, Mg, Na; T = As5+). Large-cation A sites (A = K, Na) are located in the channels of the pseudo-framework. The achyrophanite structure can be described as stuffed, with the defect heteropolyhedral pseudo-framework derivative of the orthorhombic Fe3+AsO4 archetype. The mineral is named from the Greek άχυρον, straw, and φαίνομαι, to appear, in allusion to its typical straw-yellow color and long prismatic habit of crystals. Full article
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21 pages, 2738 KiB  
Article
Effects of Fire on Soil Bacterial Communities and Nitrogen Cycling Functions in Greater Khingan Mountains Larch Forests
by Yang Shu, Wenjie Jia, Pengwu Zhao, Mei Zhou and Heng Zhang
Forests 2025, 16(7), 1094; https://doi.org/10.3390/f16071094 - 2 Jul 2025
Viewed by 357
Abstract
Investigating the effects of fire disturbance on soil microbial diversity and nitrogen cycling is crucial for understanding the mechanisms underlying soil nitrogen cycling. This study examined the fire burn site of the Larix gmelinii forest in the Greater Khingan Mountains, Inner Mongolia, to [...] Read more.
Investigating the effects of fire disturbance on soil microbial diversity and nitrogen cycling is crucial for understanding the mechanisms underlying soil nitrogen cycling. This study examined the fire burn site of the Larix gmelinii forest in the Greater Khingan Mountains, Inner Mongolia, to analyze the impact of varying fire intensities on soil nitrogen, microbial communities, and the abundance of nitrogen cycle-related functional genes after three years. The results indicated the following findings: (1) Soil bulk density increased significantly following severe fires (7.06%~10.84%, p < 0.05), whereas soil water content decreased with increasing fire intensity (6.62%~19.42%, p < 0.05). The soil total nitrogen and ammonium nitrogen levels declined after heavy fires but increased after mild fires; (2) Mild fire burning significantly increased soil bacterial diversity, while heavy fire had a lesser effect. Dominant bacterial groups included Xanthobacteraceae, norank_o_norank_c_AD3, and norank_o_Elsterales. Norank_o_norank_c_AD3 abundance decreased with burn intensity (7.90% unburned, 3.02% mild fire, 2.70% heavy fire). Conversely, norank_o_Elsterales increased with burning (1.23% unburned, 5.66% mild fire, 5.48% heavy fire); (3) The abundance of nitrogen-fixing nifH functional genes decreased with increasing fire intensity, whereas nitrification functional genes amoA-AOA and amoA-AOB exhibited the opposite trend. Light-intensity fires increased the abundance of denitrification functional genes nirK, nirS, and nosZ, while heavy fires reduced their abundance; (4) The correlation analysis demonstrated a strong association between soil bacteria and denitrification functional genes nifH and amoA-AOA, with soil total nitrogen being a key factor influencing the nitrogen cycle-related functional genes. The primary bacterial groups involved in soil nitrogen cycling were Proteobacteria, Actinobacteria, and Chloroflexi. These findings play a critical role in promoting vegetation regeneration and rapid ecosystem restoration in fire-affected areas. Full article
(This article belongs to the Section Forest Soil)
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27 pages, 27131 KiB  
Review
Effects of Nitro-Oxidative Stress on Biomolecules: Part 2—Reactive Molecular Dynamics Simulations
by Zhaonan Chai, Yawei Feng, Tong Zhao, Xiaolong Wang, Maksudbek Yusupov, Maryam Ghasemitarei, Tayebeh Ghorbi, Annemie Bogaerts and Yuantao Zhang
Biomolecules 2025, 15(7), 952; https://doi.org/10.3390/biom15070952 - 30 Jun 2025
Viewed by 586
Abstract
In this review article, statistical mechanisms of oxidative modification reactions in various organic compounds under the influence of reactive oxygen species (ROS) generated by cold atmospheric plasma (CAP) are investigated and analyzed based on reactive molecular dynamics (MD) simulations. As an efficient and [...] Read more.
In this review article, statistical mechanisms of oxidative modification reactions in various organic compounds under the influence of reactive oxygen species (ROS) generated by cold atmospheric plasma (CAP) are investigated and analyzed based on reactive molecular dynamics (MD) simulations. As an efficient and hygienic advanced oxidation technology, CAP demonstrates tremendous potential in fields such as biomedicine and environmental protection. Through simulations, this paper provides a detailed analysis of the interaction mechanisms between ROS and components of biological tissues and environmental toxins. In this paper, we review the reactions involving four major ROS (OH radicals, O atoms, O3 molecules, and H2O2 molecules) and organic compounds, including proteins, DNA, polysaccharides, fatty acids, antibiotics, and mycotoxins. Atomic-level analysis reveals various oxidative modification reactions induced by ROS and their resulting products, including dehydrogenation reactions, bond-formation reactions, oxygen-addition reactions, and bond-cleavage reactions. Additionally, the study elucidates the role of active functional groups in various organic compounds, the presence of special elements, and the specific reactive nature of H2O2. Furthermore, the influence of different ROS species and concentrations on reaction types is explored, aiming to provide a solid theoretical foundation for the application of CAP technology in biomedicine and environmental remediation. Full article
(This article belongs to the Section Molecular Biophysics: Structure, Dynamics, and Function)
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17 pages, 4438 KiB  
Article
Y5F3[AsO3]4 and Y5Cl3[AsO3]4: Two Non-Isostructural Yttrium Halide Oxoarsenates(III) and Their Potential as Hosts for Luminescent Eu3+- and Tb3+-Doping
by Ralf J. C. Locke, Martina Mikuta, Florian Ledderboge, Frank C. Zimmer, Henning A. Höppe and Thomas Schleid
Crystals 2025, 15(7), 611; https://doi.org/10.3390/cryst15070611 - 30 Jun 2025
Viewed by 283
Abstract
Y5F3[AsO3]4 crystallizes needle-shaped in the tetragonal space group P4/ncc with the lattice parameters a = 1143.80(8) pm, c = 1078.41(7) pm and c/a = 0.9428 for Z = 4. The yttrium-fluoride substructure [...] Read more.
Y5F3[AsO3]4 crystallizes needle-shaped in the tetragonal space group P4/ncc with the lattice parameters a = 1143.80(8) pm, c = 1078.41(7) pm and c/a = 0.9428 for Z = 4. The yttrium-fluoride substructure linked via secondary contacts forms a three-dimensional network 3{[Y5F3]12+} and the remaining part consists of ψ1-tetrahedral [AsO3]3− units, which leave lone-pair channels along [001]. In contrast, platelet-shaped Y5Cl3[AsO3]4 crystals adopt the monoclinic space group C2/c with the lattice parameters a = 1860.56(9) pm, b = 536.27(3) pm, c = 1639.04(8) pm and β = 105.739(3)° for Z = 4. Condensation of [(Y1,2)O8]13− polyhedra via four common edges each leads to fluorite-like 2 {[(Y1,2)O e8/2 ]5−} layers spreading out parallel to the (100) plane. Their three-dimensional linkage occurs via the (Y3)3+ cations with their Cl ligands on the one hand and the As3+ cations with their lone-pairs of electrons on the other, which also form within [AsO3]3− anions lone-pair channels along [010]. Both colorless compounds can be obtained by solid-state reactions from corresponding mixtures of the binaries (Y2O3, As2O3 and YX3 with X = F and Cl) at elevated temperatures of 825 °C, most advantageously under halide-flux assistance (CsBr for Y5F3[AsO3]4 and ZnCl2 for Y5Cl3[AsO3]4). By replacing a few percent of YX3 with EuX3 or TbX3, Eu3+- or Tb3+-doped samples are accessible, which show red or green luminescence upon excitation with ultraviolet radiation. Full article
(This article belongs to the Special Issue Synthesis and Crystal Structure of Rare-Earth Metal Compounds)
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15 pages, 4430 KiB  
Article
Synthesis, Characterization, and Properties of Novel Coplanar Bicyclic Compounds Based on Triazolofurazane Compounds
by Mei-Qi Xu, Wen-Shuai Dong, Qamar-un-Nisa Tariq, Chao Zhang, Cong Li, Zu-Jia Lu, Bin-Shan Zhao, Qi-Yao Yu and Jian-Guo Zhang
Molecules 2025, 30(13), 2803; https://doi.org/10.3390/molecules30132803 - 29 Jun 2025
Viewed by 306
Abstract
In this study, a C-C bond-linked triazole-fused oxadiazole energetic compound, 4-amino-5-(4-amino-1,2,5-oxadiazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one (1), was successfully designed and efficiently synthesized. Following nitration, a functional group-modified nitramine energetic compound (2) was obtained, and its energetic ionic salt (3) [...] Read more.
In this study, a C-C bond-linked triazole-fused oxadiazole energetic compound, 4-amino-5-(4-amino-1,2,5-oxadiazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one (1), was successfully designed and efficiently synthesized. Following nitration, a functional group-modified nitramine energetic compound (2) was obtained, and its energetic ionic salt (3) was further prepared. A comprehensive characterization of the structures of these three compounds was conducted, resulting in the successful elucidation of the single-crystal structures of compound 2·Ca2+·6H2O and compound 3·MeOH. Compound 2 exhibited a positive formation enthalpy (56.2 kJ·mol−1) and moderate mechanical sensitivity (FS = 120 N, IS = 12 J). Due to the presence of the nitramine group, compound 2 exhibited a relatively low thermal decomposition temperature (Tdec = 94 °C). However, the thermal stability of compound 3 was significantly improved (Tdec = 233 °C), which is attributed to salt formation. Compound 3 exhibits a positive formation enthalpy (121.0 kJ·mol−1), along with excellent detonation performance (D = 8120 m·s−1, P = 32.1 GPa) and reduced mechanical sensitivity (FS = 224 N, IS = 24 J). Therefore, the multi-heterocyclic compound, joined via C-C bond linkage, demonstrates outstanding performance, offering a new avenue for the design and synthesis of energetic materials. Full article
(This article belongs to the Section Applied Chemistry)
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21 pages, 601 KiB  
Article
Cladolosides of Groups S and T: Triterpene Glycosides from the Sea Cucumber Cladolabes schmeltzii with Unique Sulfation; Human Breast Cancer Cytotoxicity and QSAR
by Alexandra S. Silchenko, Elena A. Zelepuga, Ekaterina A. Chingizova, Ekaterina S. Menchinskaya, Kseniya M. Tabakmakher, Anatoly I. Kalinovsky, Sergey A. Avilov, Roman S. Popov, Pavel S. Dmitrenok and Vladimir I. Kalinin
Mar. Drugs 2025, 23(7), 265; https://doi.org/10.3390/md23070265 - 25 Jun 2025
Cited by 1 | Viewed by 506
Abstract
Four new minor monosulfated triterpene penta- and hexaosides, cladolosides S (1), S1 (2), T (3), and T1 (4), were isolated from the Vietnamese sea cucumber Cladolabes schmeltzii (Sclerodactylidae, Dendrochirotida). The structures of the [...] Read more.
Four new minor monosulfated triterpene penta- and hexaosides, cladolosides S (1), S1 (2), T (3), and T1 (4), were isolated from the Vietnamese sea cucumber Cladolabes schmeltzii (Sclerodactylidae, Dendrochirotida). The structures of the compounds were established based on extensive analysis of 1D and 2D NMR spectra as well as HR-ESI-MS data. Cladodosides S (1), S1 (2) and T (3), T1 (4) are two pairs of dehydrogenated/hydrogenated compounds that share identical carbohydrate chains. The oligosaccharide chain of cladolosides of the group S is new for the sea cucumber glycosides due to the presence of xylose residue attached to C-4 Xyl1 in combination with a sulfate group at C-6 MeGlc4. The oligosaccharide moiety of cladolosides of the group T is unique because of the position of the sulfate group at C-3 of the terminal sugar residue instead of the 3-O-Me group. This suggests that the enzymatic processes of sulfation and O-methylation that occur during the biosynthesis of glycosides can compete with each other. This can presumably occur due to the high level of expression or activity of the enzymes that biosynthesize glycosides. The mosaicism of glycoside biosynthesis (time shifting or dropping out of some biosynthetic stages) may indicate a lack of compartmentalization inside the cells of organism producers, leading to a certain degree of randomness in enzymatic reactions; however, this also offers the advantage of providing chemical diversity of the glycosides. Analysis of the hemolytic activity of a series of 26 glycosides from C. schmeltzii revealed some patterns of structure–activity relationships: the presence or absence of 3-O-methyl groups has no significant impact, hexaosides, which are the final products of biosynthesis and predominant compounds of the glycosidic fraction of C. schmeltzii, are more active than their precursors, pentaosides, and the minor tetraosides, cladolosides of the group A, are weak membranolytics and therefore are not synthesized in large quantities. Two glycosides from C. schmeltzii, cladolosides D (18) and H1 (26), display selectivity of cytotoxic action toward triple-negative breast cancer cells MDA-MB-231, while remaining non-toxic in relation to normal mammary cells MCF-10A. Quantitative structure–activity relationships (QSAR) were calculated based on the correlational analysis of the physicochemical properties and structural features of the glycosides and their hemolytic and cytotoxic activities against healthy MCF-10A cells and cancer MCF-7 and MDA-MB-231 cell lines. QSAR highlighted the complexity of the relationships as the cumulative effect of many minor contributions from individual descriptors can have a significant impact. Furthermore, many structural elements were found to have different effects on the activity of the glycosides against different cell lines. The opposing effects were especially pronounced in relation to hormone-dependent breast cancer cells MCF-7 and triple-negative MDA-MB-231 cells. Full article
(This article belongs to the Special Issue Novel Biomaterials and Active Compounds from Sea Cucumbers)
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22 pages, 3675 KiB  
Article
Study and Evaluation of Equivalent Conductivities of [SiO(OH)3] and [SiO2(OH)2]2− in NaOH-Na2SiO3-H2O Solutions at 277.85 K to 308.45 K
by Kai Yang, Guang Ye and Geert De Schutter
Materials 2025, 18(13), 2996; https://doi.org/10.3390/ma18132996 - 24 Jun 2025
Viewed by 332
Abstract
The equivalent conductivities of two aqueous silicate species, SiOOH3 and SiO2OH22, are fundamental to understanding many physico-chemical phenomena of silicate materials in electrolyte solutions. These phenomena include diffusion, adsorption, and phase transformations. But [...] Read more.
The equivalent conductivities of two aqueous silicate species, SiOOH3 and SiO2OH22, are fundamental to understanding many physico-chemical phenomena of silicate materials in electrolyte solutions. These phenomena include diffusion, adsorption, and phase transformations. But significant inconsistencies have been presented in published equivalent conductivities of the two silicate aqueous ions. Also, little work has so far been undertaken to discuss how aspects, such as temperature and solution composition, may influence electrolytic conductivity of silicate aqueous solutions. This work presents the equivalent conductivities of the two silicate species, measured with electrochemical impedance spectroscopy (EIS) from 277.85 K to 308.45 K. A conductivity model for mixed electrolytes of high alkaline was first established. This model was then verified with the electrolyte conductivities of NaOH-H2O solutions and NaOH-Na2CO3-H2O solutions. Next, the equivalent conductivities of SiOOH3 and SiO2OH22, were calculated by solving the overdetermined equation groups for different temperatures, based on electrolyte conductivities of NaOH-Na2SiO3-H2O solutions. The accuracy of both calculations and measurements are examined in depth from various viewpoints. This work presents essential inputs for quantitatively understanding multiple physico-chemical properties of silicate materials in electrolyte solutions. Full article
(This article belongs to the Section Materials Chemistry)
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15 pages, 2256 KiB  
Brief Report
Tear Cytokine Changes up to One Year After Allogeneic Hematopoietic Stem Cell Transplant: Effect of Daily Topical Cyclosporine-A 0.1% Emulsion
by Louis Tong, Yu-Chi Liu, Sharon Wan Jie Yeo, Chang Liu, Isabelle Xin Yu Lee, Yeh Ching Linn, Aloysius Ho, Hein Than, Jeffrey Kim Siang Quek, William Ying Khee Hwang, Francesca Lorraine Wei Inng Lim and Li Lim
Int. J. Mol. Sci. 2025, 26(12), 5915; https://doi.org/10.3390/ijms26125915 - 19 Jun 2025
Viewed by 603
Abstract
Purpose: To profile tear cytokine changes in Allogeneic Hematopoietic Stem Cell Transplant (HSCT) patients after instillation of daily topical cyclosporine-A 0.1% cationic emulsion. Methods: Participants in a longitudinal study were given cyclosporine eyedrops daily from 3 to 5 weeks before and 3 months, [...] Read more.
Purpose: To profile tear cytokine changes in Allogeneic Hematopoietic Stem Cell Transplant (HSCT) patients after instillation of daily topical cyclosporine-A 0.1% cationic emulsion. Methods: Participants in a longitudinal study were given cyclosporine eyedrops daily from 3 to 5 weeks before and 3 months, 6 months, and 12 months post-HSCT. The outcomes included tear cytokine concentration assayed by the Proximity Extension Assay O-linked target 96 platform. The patients were divided into two groups: Group 1 (n = 8 conjunctival CD4 cells responding to cyclosporine) and Group 2 (n = 5 conjunctival CD4 cells not suppressed after cyclosporine, where patients were non-compliant with cyclosporine). All participants had a standardized clinical examination, including meibomian gland evaluation and tear breakup times. Results: The levels of 38 cytokines/chemokines showed significant changes (p < 0.05) over time, and in many, the elevation was marked at one year. These include gamma-interferon, CXCL9, CCL3, and CCL4 (all p < 0.0001). For gamma-interferon, there was significant interaction between group and time at 1 year (p = 0.022), where the cytokine was significantly suppressed in Group 1. Four other cytokines showed significant group and time interaction at 1 year: FGF23, FGF5, LIFR, and Enrage (all p < 0.05). All patients had either withdrawal or a reduction in systemic immunomodulation between 6 months and 1 year. We found several cytokines to be associated with changes in tear osmolarity or symptom scores. Conclusions: HSCT induces significant elevation of 38 tear cytokines/chemokines even without the occurrence of ocular graft-versus-host disease when systemic immunosuppression is reduced within the first year. Topical daily cyclosporine eyedrops can reduce some pro-inflammatory tear cytokines. Full article
(This article belongs to the Section Molecular Pathology, Diagnostics, and Therapeutics)
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20 pages, 1295 KiB  
Article
Physiological, Chemical and Metabolite Profiling of Pectobacterium carotovorum-Inoculated Tomato Plants Grown in Nutrient-Amended Soils
by Sandra Maluleke, Udoka Vitus Ogugua, Njabulo Mdluli, Ntakadzeni Edwin Madala and Khayalethu Ntushelo
Plants 2025, 14(12), 1876; https://doi.org/10.3390/plants14121876 - 18 Jun 2025
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Abstract
This study evaluated the effects of a plant pathogenic bacterium Pectobacterium carotovorum strain BD163 inoculation and nutrient solution (CaCO3 (2 mM), NaCl (1 mM) and K2Cr2O7 (0.001 mM)) on the growth, photosynthesis, nutrient uptake and metabolomics of [...] Read more.
This study evaluated the effects of a plant pathogenic bacterium Pectobacterium carotovorum strain BD163 inoculation and nutrient solution (CaCO3 (2 mM), NaCl (1 mM) and K2Cr2O7 (0.001 mM)) on the growth, photosynthesis, nutrient uptake and metabolomics of tomato seedlings. The experiment had four experimental treatments (1. solution + BD163 inoculation, 2. solution alone, 3. BD163 inoculation, 4. control). Plant growth and photosynthesis responses were minimal, and differences in nutrient assimilation and metabolite profiles were clear-cut. Of the photosynthesis parameters, only water use efficiency was impacted; it was higher in the bacterium-only treatment and unchanged in the other treatments. The quantities of boron, bismuth and nickel were affected, accumulating mostly in the “solution + BD163 inoculation” experimental set. Principal component analysis of metabolomics data separated the treatments into three groupings; group 1 was the double treatment, group 2 was the nutrient solution treatment and, finally, group 3 was the P. carotovorum and control treatments. Correlation analysis of the data showed an assumed interdependence of several plant factors. The authors concluded that the interaction between the bacterium, the plant and the nutrient solution is complex and more pronounced at the chemical and metabolite level than at the growth and photosynthesis level. Full article
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14 pages, 9951 KiB  
Article
Magnetocaloric Effect of Gd1-xDyxScO3 (x = 0, 0.1, 0.2 and 1) Polycrystalline Compounds
by Yuwei Li, Xiukun Hu, Qiong Wu, Yi Zhao, Hangfu Yang, Minxiang Pan and Hongliang Ge
Materials 2025, 18(12), 2884; https://doi.org/10.3390/ma18122884 - 18 Jun 2025
Viewed by 356
Abstract
This study systematically investigates the magnetic ordering and magnetocaloric properties of a series of polycrystalline compounds, Gd1-xDyxScO3 (x = 0, 0.1, 0.2 and 1). X-ray powder diffraction (XRD) analysis confirms that all samples exhibit an orthorhombic perovskite structure [...] Read more.
This study systematically investigates the magnetic ordering and magnetocaloric properties of a series of polycrystalline compounds, Gd1-xDyxScO3 (x = 0, 0.1, 0.2 and 1). X-ray powder diffraction (XRD) analysis confirms that all samples exhibit an orthorhombic perovskite structure with a space group of Pbnm. The zero-field cooling and field cooling magnetization curves demonstrate a transition from antiferromagnetic to paramagnetic phases, with Néel temperatures of about 3 K for GdScO3 and 4 K for DyScO3. The doping of Dy3+ weakened long-range antiferromagnetic order and enhanced short-range magnetic disorder in GdScO3, leading to vanished antiferromagnetic transition between 2 and 100 K for the sample of x = 0.2. Using the Arrott–Noakes equation, we constructed Arrott plots to analyze the system’s critical behavior. Both the compounds with x = 0.1 and x = 0.2 conform to the 3D-Heisenberg model. These results indicate the weakened long-range antiferromagnetic order induced by Dy3+ doping. Significant maximal magnetic entropy change (−ΔSMMax) of 36.03 J/kg K at 3 K for the sample Gd0.9Dy0.1ScO3 is achieved as the magnetic field changes from 0 to 50 kOe, which is higher than that of GdScO3 (−ΔSMMax = 34.32 J/kg K) and DyScO3 (−ΔSMMax = 15.63 J/kg K). The considerable magnetocaloric effects (MCEs) suggest that these compounds can be used in the development of low-temperature magnetic refrigeration materials. Full article
(This article belongs to the Section Advanced Nanomaterials and Nanotechnology)
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