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Keywords = molecular cages

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19 pages, 6238 KB  
Article
Transcriptional and Metabolic Networks Underlying Melanin Deposition in Silkie Chicken Muscle: A Multi-Omics Insights
by Yuxian Pan, Lin Zhang, Xin Yue, Zhen Sun, Huaiyong Zhang, Xuemeng Si, Rui Zheng, Wen Chen, Meng Zhang and Yanqun Huang
Animals 2026, 16(2), 252; https://doi.org/10.3390/ani16020252 - 14 Jan 2026
Viewed by 90
Abstract
Silkie (SK) chickens, valued for dark meat, serve as a model to study melanin deposition in muscle. Integrated transcriptomics and metabolomics of SK vs. Arbor Acres (AA) broiler pectoralis were used to identify key molecular drivers of meat color. All birds were cage-raised [...] Read more.
Silkie (SK) chickens, valued for dark meat, serve as a model to study melanin deposition in muscle. Integrated transcriptomics and metabolomics of SK vs. Arbor Acres (AA) broiler pectoralis were used to identify key molecular drivers of meat color. All birds were cage-raised under standardized temperature and light conditions with free access to feed and water. Pectoralis muscle samples were collected from 24-day-old healthy SK and AA chickens (n = 6). Transcriptome profiling identified 488 differentially expressed genes in SK chickens, with seven conserved melanogenesis genes (TYRP1, MLANA, TYR, MLPH, EDNRB2, PMEL, GPNMB) consistently upregulated across dark-pectoralis breeds, and melanogenesis and WNT pathways were activated. Co-expression network analysis highlighted SOX10 as a key hub regulator. Metabolomics quantified 129 differentially abundant metabolites. A critical finding was the significant depletion of L-tyrosine and its derivatives in SK muscle, despite upregulated melanogenesis genes. It indicates intense metabolic flux toward pigment synthesis. Integrated analyses converged on tyrosine metabolism and redox pathways: oxidized glutathione and p-coumaric acid correlated negatively with pigment deposition, while ADP-ribose and pyridoxal correlated positively. Additionally, novel inhibitors PNMT and HIBADH may modulate melanin deposition. These findings reveal a trade-off between pigment deposition and redox balance, providing molecular markers for poultry melanin-related trait improvement. Full article
(This article belongs to the Special Issue Livestock and Poultry Genetics and Breeding Management)
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17 pages, 3911 KB  
Article
Ovarian Developmental Characteristics and Hypothalamic Transcriptomic Analysis of P. leopardus Under Different Aquaculture Modes
by Jingjing Ding, Xin Zhang, Tianyu Jiang, Feng Tang, Liangtao Zheng, Yafeng Tan, Mengmeng Zhang, Jian Luo and Xin Wen
Fishes 2026, 11(1), 30; https://doi.org/10.3390/fishes11010030 - 5 Jan 2026
Viewed by 221
Abstract
Two rearing systems are used for Plectropomus leopardus: sea-cage culture and the land-based flow-through aquaculture system. Cages approximate natural conditions and yield many high-quality eggs but offer limited control over ovarian development; the land-based system is highly controllable yet ovaries develop slowly [...] Read more.
Two rearing systems are used for Plectropomus leopardus: sea-cage culture and the land-based flow-through aquaculture system. Cages approximate natural conditions and yield many high-quality eggs but offer limited control over ovarian development; the land-based system is highly controllable yet ovaries develop slowly and seldom reach full maturity. We compared these systems by analyzing growth–gonad relationships, monthly hormone profiles (GnRH, E2, GnIH), and hypothalamic transcriptomes in 14- and 18-month-old females. Within each system, body weight did not predict gonadal stage and energy allocation was size-independent. In cages, ovaries reached full maturity with normal histology; in tanks, gonads of all sizes remained at stage III, indicating arrested development. Serum GnRH and E2 displayed parallel increases from 12 to 14 months, declined at 16 months and surged at 18 months in both systems, while GnIH fluctuated inversely, suggesting antagonistic control. Transcriptome analysis identified fshr, cyp11a1 and sox17 as key down-regulated genes in tank-reared fish. KEGG (Kyoto Encyclopedia of Genes and Genomes) pathway enrichment implicated GnRH, oxidative phosphorylation, ribosome and Wnt pathways in ovarian progression. These findings elucidate reproductive constraints under artificial conditions and provide molecular targets for controllable breeding of P. leopardus. Full article
(This article belongs to the Special Issue Advances in Fish Reproductive Physiology)
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22 pages, 4414 KB  
Review
Vimentin Dynamics in Viral Infection: Shield or Sabotage?
by Ying Ling, Xuanyi Ling and Zaixin Liu
Int. J. Mol. Sci. 2026, 27(1), 388; https://doi.org/10.3390/ijms27010388 - 30 Dec 2025
Viewed by 276
Abstract
Vimentin is a type III intermediate filament protein that maintains cellular integrity, organelle positioning, and resilience to mechanical stress, but it is increasingly recognized for its dynamic change in viral infection. Viral infection causes vimentin filament disassembly into soluble oligomers with hydrophobic and [...] Read more.
Vimentin is a type III intermediate filament protein that maintains cellular integrity, organelle positioning, and resilience to mechanical stress, but it is increasingly recognized for its dynamic change in viral infection. Viral infection causes vimentin filament disassembly into soluble oligomers with hydrophobic and acidic interfaces conducive to viral binding. These oligomers are recruited to the cell surface, where they act as viral co-receptors, facilitating viral attachment and entry. Upon entry, the viral protein induces post-translational modifications in intracellular vimentin filaments undergoing rearrangement processes, including disassembly into oligomers and then reassembly into cage-like structures that encapsulate viral replication complexes. Whether these structures promote viral replication or represent a host-imposed defense remains open. Our findings highlight the pro-viral “shield” and anti-viral “sabotage” role, a context-dependent role of vimentin during viral infection. Importantly, we offer a perspective encompassing structural biology and molecular and cellular signaling insights into vimentin dynamics, an approach that has not been explored in the current literature. We further propose that targeting vimentin is an innovative strategy for anti-viral intervention. Full article
(This article belongs to the Section Molecular Microbiology)
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10 pages, 1135 KB  
Article
Helical Molecular Cages with sp-Conjugated Linkages
by Wei Wu, Takahiro Kojima and Hiroshi Sakaguchi
Organics 2026, 7(1), 2; https://doi.org/10.3390/org7010002 - 25 Dec 2025
Viewed by 235
Abstract
A conjugated helical cage, comprising two 1,3,5-tris(phenylethynyl)benzene units connected by diyne linkers, was successfully synthesized. X-ray crystallography revealed helical molecular structures with large twisted angles and a 1:1 mixture of P- and M-enantiomers. Variable-temperature-NMR measurement indicated the racemization process between the enantiomers [...] Read more.
A conjugated helical cage, comprising two 1,3,5-tris(phenylethynyl)benzene units connected by diyne linkers, was successfully synthesized. X-ray crystallography revealed helical molecular structures with large twisted angles and a 1:1 mixture of P- and M-enantiomers. Variable-temperature-NMR measurement indicated the racemization process between the enantiomers occurs rapidly on the NMR timescale. The rapid interconversion is attributed to the flexible diyne linkages, even though they were believed to be rigid. Full article
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38 pages, 1428 KB  
Review
Germanium in Carbon Fullerenes: Quantum-Chemical Insights into Substitution, Adsorption, and Encapsulation Phenomena
by Monika Zielińska-Pisklak, Adrianna Jakubiec, Łukasz Szeleszczuk and Marcin Gackowski
Int. J. Mol. Sci. 2025, 26(24), 12067; https://doi.org/10.3390/ijms262412067 - 15 Dec 2025
Viewed by 329
Abstract
Germanium (Ge) incorporation profoundly modifies the structural and electronic characteristics of carbon fullerenes, giving rise to a diverse landscape of substitutional, exohedral, and endohedral Ge–fullerene architectures. Although experimental studies demonstrate that Ge can be introduced into fullerene matrices through nuclear recoil implantation and [...] Read more.
Germanium (Ge) incorporation profoundly modifies the structural and electronic characteristics of carbon fullerenes, giving rise to a diverse landscape of substitutional, exohedral, and endohedral Ge–fullerene architectures. Although experimental studies demonstrate that Ge can be introduced into fullerene matrices through nuclear recoil implantation and arc-discharge synthesis, only exohedral germylated derivatives have been structurally confirmed to date. Substitutional germanium-doped fullerene (Ge-C60) species remain experimentally elusive, with available evidence relying largely on radiochemical signatures and indirect spectroscopic data. In contrast, computational investigations provide a detailed and coherent picture of germanium doping across fullerene sizes, showing that Ge induces significant cage distortion, breaks local symmetry, narrows the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap, and enhances charge localization at the dopant site. These electronic perturbations strongly increase the affinity of Ge-doped fullerenes for external guest molecules, leading to enhanced adsorption energies and distinct optical and transport responses in exohedral complexes. Theoretical studies of endohedral systems further indicate that Ge atoms or small clusters could form stable encapsulated species with unique electronic properties. Collectively, current evidence positions germanium-doped fullerenes as electronically versatile nanostructures with potential applications in sensing, optoelectronics, catalysis, and nanomedicine, while highlighting the need for definitive experimental synthesis and structural validation of substitutional Ge-fullerene derivatives. Full article
(This article belongs to the Special Issue Structure, Properties, and Applications of Carbon Materials)
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18 pages, 9223 KB  
Article
Transport Vehicles as a Vector of Goose Parvovirus Infections (GPV)
by Wojciech Kozdruń, Paweł Olszowiec, Karolina Piekarska and Jowita S. Niczyporuk
Animals 2025, 15(24), 3572; https://doi.org/10.3390/ani15243572 - 11 Dec 2025
Viewed by 323
Abstract
One of the greatest epizootic threats to waterfowl is infection with goose parvovirus (GPV), which is the etiological agent of Derzsy’s disease (DD). Despite the use of prophylactic vaccinations, the disease still occurs in waterfowl. The aim of this study was to conduct [...] Read more.
One of the greatest epizootic threats to waterfowl is infection with goose parvovirus (GPV), which is the etiological agent of Derzsy’s disease (DD). Despite the use of prophylactic vaccinations, the disease still occurs in waterfowl. The aim of this study was to conduct a preliminary assessment of the presence of GPV genetic material in transport vehicles based on the results of molecular testing of samples collected from the vehicles between 2017 and 2020. In selected disinfected transport vehicles transporting geese from hatcheries to farms and from farms to slaughterhouses, swabs were collected from transport cages and transport kennel equipment. Samples were collected between 2017 and 2020. Total DNA was then isolated, and PCR amplification was performed to detect the presence of GPV genetic material. The resulting PCR products were sequenced. Based on PCR results, the presence of genetic material from GPV strains originating from disinfected waterfowl transport vehicles was confirmed. From the collected materials, 13 strain sequences were obtained from 2017 to 2020. Based on molecular studies conducted between 2017 and 2020, it should be concluded that despite preventive vaccinations and disinfection of transport vehicles, GPV infection remains a serious epizootic problem in waterfowl flocks in Poland. Full article
(This article belongs to the Section Poultry)
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25 pages, 336 KB  
Review
Research Progress in Microscopic Mechanisms and Cross-Scale Simulation of Seepage Behavior in Porous Media
by Zhaoliang Dou, Shuang Li and Fengbin Liu
Processes 2025, 13(12), 4005; https://doi.org/10.3390/pr13124005 - 11 Dec 2025
Viewed by 313
Abstract
With the advancement of aerospace equipment toward high-speed and heavy-duty applications, conventional forced lubrication systems are facing significant challenges in terms of reliability and adaptability to complex operating conditions. Porous medium materials, owing to their unique self-lubricating and oil-retention capabilities, are regarded as [...] Read more.
With the advancement of aerospace equipment toward high-speed and heavy-duty applications, conventional forced lubrication systems are facing significant challenges in terms of reliability and adaptability to complex operating conditions. Porous medium materials, owing to their unique self-lubricating and oil-retention capabilities, are regarded as an ideal lubrication solution. However, their seepage behavior is governed by the strong coupling effects of microscopic pore structures and fluid physicochemical properties, the mechanisms of which remain inadequately understood, thereby severely constraining the design and application of high-performance lubricating materials. To address this, this paper systematically reviews recent research progress on seepage behavior in porous media, with the aim of establishing a correlation between microstructural characteristics and macroscopic performance. Starting from the characterization of porous media, this work comprehensively analyzes the structure–seepage relationships in porous polymers, metal foams, and porous ceramics, and constructs a multi-scale theoretical framework encompassing macroscopic continuum theories, mesoscopic lattice Boltzmann methods (LBM), pore network models, and microscopic molecular dynamics. The advantages and limitations of experimental measurements and numerical simulation approaches are also compared. In particular, this study critically highlights the current neglect of key interfacial parameters such as surface wettability and pore roughness, and proposes an in-depth investigation into the seepage mechanisms of polyimide porous cage materials based on LBM. Furthermore, the potential application of emerging research paradigms such as data-driven approaches and intelligent computing in seepage studies is discussed. Finally, it is emphasized that future efforts should focus on developing deeply integrated cross-scale simulation methodologies, strengthening multi-physics coupling and artificial intelligence-assisted research, and advancing the development of intelligent porous lubricating materials with gradient structures or stimulus-responsive characteristics. This is expected to provide a solid theoretical foundation and technical pathway for the rational design and optimization of high-performance lubrication systems. Full article
15 pages, 1121 KB  
Article
Comprehensive Assessment of Silver Bioaccumulation and DNA Damage Effects in Coturnix coturnix japonica via Blood, Feather, and Egg Using Two Different Sources
by Hanan Al-Khalaifah, Nudrat Fatima, Shabana Naz, Babar Maqbool, Rifat Ullah Khan, Ankqash Ayyub, Muhammad Usama, Swaira Ashfaq, Hifza Shehzadi, Sania Satti, Ala Abudabos and Ibrahim A. Alhidary
Animals 2025, 15(23), 3370; https://doi.org/10.3390/ani15233370 - 21 Nov 2025
Viewed by 432
Abstract
This study examined the effects of Ag-NPs and AgNO3 on silver accumulation in the blood, feathers, eggshells, and egg contents of Japanese quails, as well as their potential to cause DNA damage. A total of 480 (fourteen-day-old) quails were divided into five [...] Read more.
This study examined the effects of Ag-NPs and AgNO3 on silver accumulation in the blood, feathers, eggshells, and egg contents of Japanese quails, as well as their potential to cause DNA damage. A total of 480 (fourteen-day-old) quails were divided into five groups of 96 birds each, arranged into six replicates of sixteen birds with a sex ratio of four males to twelve females. Birds were housed in cages measuring 120 × 60 × 50 cm, and the trial lasted for 65 days. At the end of the trial, six birds per replicate (36 birds per group) were randomly selected and slaughtered for sample collection. Blood was collected via wing vein puncture, feathers were plucked from the breast region, and eggs were collected daily for analysis of eggshell and internal contents. The first group served as a control and was fed a basal diet, while the second and third groups received Ag-NPs at doses of 10 mg/kg and 20 mg/kg, respectively. The fourth and fifth groups were given AgNO3 at the same concentrations. The results showed that the highest silver accumulation occurred in all tissues in quails fed the higher dose of Ag-NPs. The greatest accumulation was observed in the eggshells, likely due to their porous structure, which facilitates metal deposition. Both Ag-NPs (20 mg/kg) and AgNO3 (10 and 20 mg/kg) induced DNA damage, although the damage was more severe in the groups exposed to Ag-NO3. A positive correlation was observed between treatment groups and comet assay parameters, indicating increased DNA fragmentation in exposed birds. In conclusion, the study demonstrated that although Ag-NPs resulted in higher silver accumulation, they caused less DNA damage compared to silver nitrate. These findings highlight that nanoparticulate silver may present a less genotoxic alternative to ionic silver forms for use in poultry systems. Future studies should focus on long-term exposure effects, molecular pathways of oxidative stress and DNA repair, and the safe threshold levels of Ag-NPs to optimize their use in animal nutrition. Full article
(This article belongs to the Collection Nanotechnology in Animal Science)
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23 pages, 13591 KB  
Article
Cage-Farming Causes Histopathological Alterations in the Renal Tissues of the Rainbow Trout Oncorhynchus mykiss (Walbaum, 1792)
by Marina Ugrin, María Fernandez Godoy, Ivana Restović, Jerko Hrabar, Nives Kević and Ivana Bočina
Int. J. Mol. Sci. 2025, 26(22), 10876; https://doi.org/10.3390/ijms262210876 - 9 Nov 2025
Viewed by 636
Abstract
Fish are widely recognized as effective bioindicators in ecotoxicological studies due to their repeated exposure to aquatic pollutants that accumulate in metabolically active organs, often leading to histopathological changes. In aquaculture, cage-farmed fish experience continuous environmental and culture-related stress, which can affect renal [...] Read more.
Fish are widely recognized as effective bioindicators in ecotoxicological studies due to their repeated exposure to aquatic pollutants that accumulate in metabolically active organs, often leading to histopathological changes. In aquaculture, cage-farmed fish experience continuous environmental and culture-related stress, which can affect renal integrity. The kidney, a central osmoregulatory organ, is particularly sensitive to such conditions. Renal tissues were collected from different growth stages of cage-farmed rainbow trout. Hematoxylin and eosin staining was performed to detect morphological alterations, while transmission electron microscopy was used to assess cellular damage at the ultrastructural level. The expression of fibronectin and caspase-3, markers of extracellular matrix remodeling and apoptosis, respectively, was also evaluated. TEM examination showed pronounced alterations in both the glomeruli and renal tubules, accompanied by increased expression of fibronectin and caspase-3, indicating ongoing tissue remodeling and cellular stress. This study demonstrates that cage-farmed rainbow trout exhibit progressive ultrastructural kidney alterations that appear to be associated with environmental confinement, nutritional practices, and prophylactic treatments. These conditions collectively contribute to renal stress and the onset of nephropathic changes in aquaculture settings. Further research should focus on molecular marker expression to better understand renal adaptation and injury progression under intensive farming conditions. Full article
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16 pages, 1031 KB  
Article
Modular Stereoselective Synthesis of Sex Pheromone of Lambdina fiscellaria lugubrosa (Hulst) and Discovery of Cross-Species Attraction in Semiothisa cinerearia (Bremer & Grey)
by Yun Zhou, Jionglin Wang, Yueru Zhang, Xiaochen Fu, Xiaoyang Li, Jianan Wang, Xianchang Wang, Jianhua Zhang, Yanbing Gu, Jinlong Han, Jiangchun Zhong and Chenggang Shan
Molecules 2025, 30(21), 4216; https://doi.org/10.3390/molecules30214216 - 28 Oct 2025
Cited by 1 | Viewed by 651 | Correction
Abstract
The western hemlock looper, Lambdina fiscellaria lugubrosa (Hulst) is a destructive defoliator of coniferous forests and a major cause of economic losses in forestry. A novel and efficient stereoselective synthesis of the sex pheromone of the western hemlock looper (1, 2 [...] Read more.
The western hemlock looper, Lambdina fiscellaria lugubrosa (Hulst) is a destructive defoliator of coniferous forests and a major cause of economic losses in forestry. A novel and efficient stereoselective synthesis of the sex pheromone of the western hemlock looper (1, 2 and 3) has been successfully achieved. The synthetic strategy integrates several key transformations, including Evans’ chiral auxiliaries, Grignard cross-coupling, hydroboration–oxidation, sulfone alkylation, and hydrogenation, providing an efficient and scalable approach for sex pheromone production. The three synthesized pheromone components were subsequently tested for their ability to attract Semiothisa cinerearia (Bremer & Grey) using both Y-tube and cage bioassays. Notably, compound 1 exhibited a cross-species attractive effect on S. cinerearia, a species that had not previously been documented to respond to the pheromone of L. fiscellaria lugubrosa. This discovery underscores the potential for cross-species attraction, broadens our understanding of pheromone specificity, and emphasizes the value of stereoselectively synthesized pheromones as molecular tools for cross-species pest monitoring and integrated pest management. Full article
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10 pages, 4707 KB  
Brief Report
New Evidence of the Freshwater Sponge Radiospongilla inesi (Nicacio & Pinheiro, 2011) in Net Cage Aquaculture Systems: A Case Study from Southeastern Brazil
by Daercy Maria Monteiro de Rezende Ayroza, Mauro Parolin, Bruna Larissa Maganhe and Eduardo Gomes Sanches
Aquac. J. 2025, 5(4), 20; https://doi.org/10.3390/aquacj5040020 - 21 Oct 2025
Viewed by 567
Abstract
We investigated the occurrence of Radiospongilla inesi in a tilapia aquaculture facility located at the Chavantes Reservoir, Paranapanema River, Brazil. Specimens were collected from both artificial (net cages) and natural substrates along the reservoir margins in October and November 2024. Morphological analyses of [...] Read more.
We investigated the occurrence of Radiospongilla inesi in a tilapia aquaculture facility located at the Chavantes Reservoir, Paranapanema River, Brazil. Specimens were collected from both artificial (net cages) and natural substrates along the reservoir margins in October and November 2024. Morphological analyses of 8 sponge samples, including 20 structures per sample (gemmules, megascleres, microscleres and spicules), identified the species as Radiospongilla inesi (Spongillidae). This is the third documented record of R. inesi in Brazil, and the first within the Paraná River Basin and in aquaculture net cage systems. Morphological features were consistent between individuals from natural and artificial substrates, although gemmules were absent in specimens colonizing the cages. The proliferation of R. inesi poses biofouling challenges by obstructing cage mesh openings, reducing water flow and dissolved oxygen levels, and potentially compromising fish welfare and production efficiency. These impacts increase operational costs and highlight the need for sustainable management strategies in freshwater aquaculture. Additionally, this study raises questions regarding the species’ native status in the Paraná Basin versus potential invasive dispersal, emphasizing the need for further ecological and distributional investigations. Potential dispersal mechanisms and possible biofouling impacts are discussed, with recommendations for future quantitative and molecular studies. Full article
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9 pages, 1000 KB  
Communication
Crystal Structure of 3-(Anthracen-2′-yl)-ortho-carborane
by Kyrill Yu. Suponitsky, Akim V. Shmal’ko, Sergey A. Anufriev and Igor B. Sivaev
Molbank 2025, 2025(4), M2071; https://doi.org/10.3390/M2071 - 10 Oct 2025
Viewed by 519
Abstract
Crystal molecular structure of 3-(anthracen-2′-yl)-ortho-carborane was determined by single crystal X-ray diffraction study at 100 K. The asymmetric cell unit contains two enantiomeric pairs of molecules, in one of which the intramolecular dihydrogen bond CH...HB is formed with the participation of [...] Read more.
Crystal molecular structure of 3-(anthracen-2′-yl)-ortho-carborane was determined by single crystal X-ray diffraction study at 100 K. The asymmetric cell unit contains two enantiomeric pairs of molecules, in one of which the intramolecular dihydrogen bond CH...HB is formed with the participation of the C(1)H hydrogen of the anthracene substituent, and in the other with the participation of the C(3)H hydrogen. In all molecules, the polycyclic aromatic and carborane fragments are rotated relative to each other in such a way that the C-C bond of the ortho-carborane cage is approximately parallel to the plane of the aromatic substituent. According to quantum chemical calculations, the minimum energy corresponds to the formation of an intramolecular dihydrogen bond C(1)H...HB(4/7), whereas the C(3)H...HB(4/7) bond is formed rather as a result of intermolecular interactions in the crystal lattice. Full article
(This article belongs to the Section Structure Determination)
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19 pages, 5468 KB  
Article
Molecular Dynamics Simulation of Surface Wettability of Tobermorite Modified by Functionalized Graphene Sheets
by Te Liang, Fenglei Han, Qi Luo, Dongshuai Hou, Xuefu Zhang, Wenbing Yu and Keping Zhang
Coatings 2025, 15(10), 1166; https://doi.org/10.3390/coatings15101166 - 5 Oct 2025
Viewed by 644
Abstract
The durability of cement-based materials can be reduced by the invasion of water and ions from external environments. This can be alleviated by reducing the surface wettability. To evaluate the anti-wetting performances of different graphene-based materials, a molecular dynamics simulation was performed to [...] Read more.
The durability of cement-based materials can be reduced by the invasion of water and ions from external environments. This can be alleviated by reducing the surface wettability. To evaluate the anti-wetting performances of different graphene-based materials, a molecular dynamics simulation was performed to investigate the wetting behaviors of water and NaCl droplets on a tobermorite surface coated with graphene and functionalized graphene (G-NH2 and G-CH3). The results demonstrate that functionalized graphene displays weak surface binding with water and ions, significantly weakening droplet wettability. Moreover, functionalized graphene surfaces exhibit reduced ion immobilization capacity compared with a pristine tobermorite surface. It obviously increases the number of free ionic hydration shells, thus amplifying the influence of ionic cage restriction. Specifically for the G-CH3 surface, the contact angle of the NaCl droplet reaches 94.8°, indicating significant hydrophobicity. Furthermore, the adhesion between functionalized graphene and tobermorite is attributed to the interlocking characteristics of these materials. Hopefully, this study can provide nanoscale insights for the design of functionalized graphene coatings to improve the durability of cement-based materials under harsh environments. Full article
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45 pages, 2132 KB  
Review
A Comprehensive Review of Substitutional Silicon-Doped C60 Fullerenes and Their Endohedral/Exohedral Complexes: Synthetic Strategies and Molecular Modeling Approaches
by Monika Zielińska-Pisklak, Patrycja Siekacz, Zuzanna Stokłosa and Łukasz Szeleszczuk
Molecules 2025, 30(19), 3912; https://doi.org/10.3390/molecules30193912 - 28 Sep 2025
Cited by 2 | Viewed by 1376
Abstract
Silicon-doped C60 fullerenes represent a distinctive class of heterofullerenes with tunable structural, electronic, and chemical properties arising from substitutional incorporation of Si atoms into the carbon cage. This review provides a comprehensive analysis of substitutional Si–C60 systems and their endohedral and [...] Read more.
Silicon-doped C60 fullerenes represent a distinctive class of heterofullerenes with tunable structural, electronic, and chemical properties arising from substitutional incorporation of Si atoms into the carbon cage. This review provides a comprehensive analysis of substitutional Si–C60 systems and their endohedral and exohedral complexes, with emphasis on synthesis strategies, structural features, and theoretical investigations. Experimental methods, including laser vaporization and arc discharge of Si-containing graphite targets, have enabled the preparation of Si-doped fullerenes, although challenges remain in controlling the dopant number, position, and distribution. Computational studies, dominated by density functional theory and molecular dynamics simulations, elucidate the effects of Si substitution on cage geometry, HOMO–LUMO modulation, charge localization, aromaticity, and finite-temperature stability. Exohedral functionalization and endohedral encapsulation of Si-doped cages significantly enhance their potential for applications in sensing, catalysis, energy storage, and nanomedicine. Si incorporation consistently strengthens adsorption of small molecules, pharmaceuticals, biomolecules, and environmental pollutants, often transforming weak physisorption into strong chemisorption with pronounced electronic and spectroscopic changes. The synergistic insights from experimental and theoretical work establish Si-doped fullerenes as versatile, electronically responsive nanoplatforms, offering a balance between stability, tunability, and reactivity, and highlighting future opportunities for targeted synthesis and application-specific design. Full article
(This article belongs to the Special Issue Crystal and Molecular Structure: Theory and Application)
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13 pages, 759 KB  
Article
Bone Marrow Mononuclear Cells Administration Restore Lysophosphatidic Acid (LPA) Levels and Cellular Signaling Axis in Rats Submitted to Renal Ischemia–Reperfusion
by Paula Mattos-Silva, Sabrina Ribeiro Gonsalez, Lucienne S. Lara and Marcelo Einicker-Lamas
Int. J. Mol. Sci. 2025, 26(18), 9186; https://doi.org/10.3390/ijms26189186 - 20 Sep 2025
Viewed by 697
Abstract
Bone marrow-derived mononuclear cells (BMMCs) have shown beneficial effects on tissue repair, largely attributed to the paracrine action of bioactive mediators such as lysophosphatidic acid (LPA). This study aimed to evaluate the effects of BMMC treatment in a rat model of renal ischemia/reperfusion [...] Read more.
Bone marrow-derived mononuclear cells (BMMCs) have shown beneficial effects on tissue repair, largely attributed to the paracrine action of bioactive mediators such as lysophosphatidic acid (LPA). This study aimed to evaluate the effects of BMMC treatment in a rat model of renal ischemia/reperfusion (I/R) injury, focusing on LPA-related molecular pathways. Male Wistar rats were divided into three groups: control; I/R, subjected to bilateral renal artery clamping for 30 min followed by 24 h of reperfusion; and I/R + BMMC, which received 1 × 106 BMMCs per kidney directly into the renal capsule post-ischemia. During reperfusion, the rats were placed in metabolic cages for urine collection, renal function and protein expression. BMMC treatment did not reverse the I/R-induced increase in urine volume or decrease in glomerular filtration rate, serum potassium, or filtered sodium load. However, it prevented proteinuria, increased blood urea nitrogen, and enhanced urinary potassium excretion. Mechanistically, BMMC treatment prevented I/R-induced upregulation of LPAR1, downregulated LPAR2 and LPAR3, restored plasma LPA levels, and reduced renal autotaxin content. These results suggest that BMMCs modulate harmful LPA-related signaling and may contribute to renal protection through paracrine mechanisms in the setting of acute I/R injury. Full article
(This article belongs to the Special Issue Bioactive Lipids and Their Derivatives in Biomedical Applications)
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