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Keywords = quantitative composition-activity relationships

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17 pages, 3371 KB  
Article
Simultaneous Quantitative Analysis of Polymorphic Impurities in Canagliflozin Tablets Utilizing Near-Infrared Spectroscopy and Partial Least Squares Regression
by Mingdi Liu, Rui Fu, Guiyu Xu, Weibing Dong, Huizhi Qi, Peiran Dong and Ping Song
Molecules 2026, 31(2), 230; https://doi.org/10.3390/molecules31020230 - 9 Jan 2026
Viewed by 166
Abstract
Canagliflozin (CFZ), a sodium–glucose cotransporter 2 (SGLT2) inhibitor, is extensively utilized in the management of type 2 diabetes. Among its various polymorphic forms, the hemi-hydrate (Hemi-CFZ) has been selected as the active pharmaceutical ingredient (API) for CFZ tablets due to its superior solubility. [...] Read more.
Canagliflozin (CFZ), a sodium–glucose cotransporter 2 (SGLT2) inhibitor, is extensively utilized in the management of type 2 diabetes. Among its various polymorphic forms, the hemi-hydrate (Hemi-CFZ) has been selected as the active pharmaceutical ingredient (API) for CFZ tablets due to its superior solubility. However, during the production, storage, and transportation of CFZ tablets, Hemi-CFZ can undergo transformations into anhydrous (An-CFZ) and monohydrate (Mono-CFZ) forms under the influence of environmental factors such as temperature, humidity, and pressure, which may adversely impact the bioavailability and clinical efficacy of CFZ tablets. Therefore, it is imperative to develop rapid, accurate, non-destructive, and non-contact methods for quantifying An-CFZ and Mono-CFZ content in CFZ tablets to control polymorphic impurity levels and ensure product quality. This research evaluated the feasibility and reliability of using near-infrared spectroscopy (NIR) combined with partial least squares regression (PLSR) for simultaneous quantitative analysis of An-CFZ and Mono-CFZ in CFZ tablets, elucidating the quantifying mechanisms of the quantitative analysis model. Orthogonal experiments were designed to investigate the effects of different pretreatment methods and ant colony optimization (ACO) algorithms on the performance of quantitative models. An optimal PLSR model for simultaneous quantification of An-CFZ and Mono-CFZ in CFZ tablets was established and validated over a concentration range of 0.0000 to 10.0000 w/w%. The resulting model, YAn-CFZ/Mono-CFZ = 0.0207 + 0.9919 X, achieved an R2 value of 0.9919. By analyzing the relationship between the NIR spectral signals selected by the ACO algorithm and the molecular structure information of An-CFZ and Mono-CFZ, we demonstrated the feasibility and reliability of the NIR-PLSR approach for quantifying these polymorphic forms. Additionally, the mechanism of PLSR quantitative analysis was further explained through the variance contribution rates of latent variables (LVs), the correlations between LVs loadings and tablets composition, and the relationships between LV scores and An-CFZ/Mono-CFZ content. This study not only provides a robust method and theoretical foundation for monitoring An-CFZ and Mono-CFZ content in CFZ tablets throughout production, processing, storage, and transportation, but also offers a reliable methodological reference for the simultaneous quantitative analysis and quality control of multiple polymorphic impurities in other similar drugs. Full article
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26 pages, 15152 KB  
Article
Influence of Processing and Mix Design Factors on the Water Demand and Strength of Concrete with Recycled Concrete Fines
by Leonid Dvorkin, Vadim Zhitkovsky, Nataliya Lushnikova and Vladyslav Rudoi
Materials 2026, 19(2), 237; https://doi.org/10.3390/ma19020237 - 7 Jan 2026
Viewed by 231
Abstract
The study examines how crushed and sieved concrete rubble—recycled concrete fines (RCF) and the ways of their reactivity activation—affect processing, mix design, and properties of cement-based concrete. Based on the relationship to mass loss during crushing, the compressive strength of the concrete fines [...] Read more.
The study examines how crushed and sieved concrete rubble—recycled concrete fines (RCF) and the ways of their reactivity activation—affect processing, mix design, and properties of cement-based concrete. Based on the relationship to mass loss during crushing, the compressive strength of the concrete fines processed from rubble was initially determined. The morphology of the particles as well as the chemical and mineralogical composition of RCF were ascertained using XRD, SEM, and EDS characterization tests. Certain RCF surface area (fineness) and type of treatment are associated with specific pozzolanic activity of RCF. Using the approaches of factorial experimental design, tests were planned by varying six factors: RCF specific surface area, RCF content, thermal treatment temperature of RCF, cement content, superplasticizer dosage, and hardening accelerator (Na2SiF6) content in concrete containing RCF. Statistical processing of the research results data provided adequate polynomial regression models for the water demand of the concrete and the compressive strength of hardened concrete at 7 and 28 days. The models were quantitatively analyzed to evaluate the influence of the studied factors on the output parameters and to rank them according to their impact. The greatest increase in water demand was attributed to cement content change, in particular above 400 kg/m3, and to RCF content. It was established that the addition of a superplasticizer compensated for additional water demand and the reduction in compressive strength caused by partial replacement of cement with RCF. Increasing the specific surface area of RCF up to a specific surface area of 250 m2/kg improved compressive strength but further grinding caused strength reduction due to increased water demand. The positive effect of the superplasticizer on RCF-modified concrete strength was enhanced by the introduction of a chemical activator (hardening accelerator) and thermal treatment of RCF. The obtained models of water demand and compressive strength of concrete with RCF can be applied for the optimization of the mix design. This paper proposes a method of mix design and provides an example of calculation. Full article
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31 pages, 2477 KB  
Article
Comparative Chromatographic Analysis of Polyphenolic Compounds in Comfrey Leaf and Root with Determination of Their In Vitro Antioxidant and Anti-Inflammatory Activity
by Katarzyna Kimel, Mirosława Krauze-Baranowska, Justyna Ośko, Małgorzata Grembecka, Barbara Sparzak-Stefanowska and Sylwia Godlewska
Antioxidants 2026, 15(1), 46; https://doi.org/10.3390/antiox15010046 - 30 Dec 2025
Viewed by 387
Abstract
Symphytum officinale L. (Boraginaceae) is a plant with proven anti-inflammatory and analgesic activity on the musculoskeletal system. The traditional use of comfrey primarily refers to its roots, although some literature also mentions the leaves as an alternative plant material. Comparing the therapeutic potential [...] Read more.
Symphytum officinale L. (Boraginaceae) is a plant with proven anti-inflammatory and analgesic activity on the musculoskeletal system. The traditional use of comfrey primarily refers to its roots, although some literature also mentions the leaves as an alternative plant material. Comparing the therapeutic potential of both plant materials requires additional data on the chemical composition of S. officinale leaves and their biological properties. The aim of the study was to analyze polyphenols in comfrey leaves of different origins and to assess their antioxidant and anti-inflammatory potential against comfrey roots, also collected from different sources. Polyphenol profiles were recognized by 2D TLC and HPLC-DAD-ESI-MS methods, and quantitative analysis was performed by the HPLC-UV/Vis (high performance liquid chromatograph with-ultraviolet/visible detection) method. The antioxidant activity was assessed using DPPH (2,2-diphenyl-1-picrylhydrazyl), FRAP (ferric reducing antioxidant power), and ABTS (2,2′-azino-bis(3-ethylbenzothiazoline- 6-sulfonic acid) diammonium salt) assays, and for leaves also using the TLC-DB (thin layer chromatography-direct bioautography) technique with the DPPH radical. Chemometric analysis to assess the relationship between the antioxidant activity and the origin of comfrey plant raw materials was performed. Factor analysis (FA) confirmed that geographic origin and cultivation conditions influenced the antioxidant content of both plant raw materials. The study results indicate that comfrey leaves can substitute for comfrey roots containing not only caffeic acid derivatives but also flavonoids, and exhibiting stronger antioxidant activity. Full article
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9 pages, 306 KB  
Article
Functionality, Anthropometric Measurements, and Handgrip Strength in Community-Dwelling Older Adults
by Daiane Pereira Santos, Claudinéia Matos de Araújo Gesteira, Claudio Henrique Meira Mascarenhas, Helen Cristiny Tedoro Couto Ribeiro, Tatiane Dias Casimiro Valença, Elaine dos Santos Santana and Luciana Araújo dos Reis
Healthcare 2026, 14(1), 30; https://doi.org/10.3390/healthcare14010030 - 22 Dec 2025
Viewed by 251
Abstract
Introduction: Functionality, anthropometric measurements (BMI, arm circumference), and handgrip strength (HGS) are crucial for assessing the health of older adults, as HGS is a strong predictor of frailty and independence, correlating with muscle mass loss (sarcopenia) and the risk of falls. Background/Objectives [...] Read more.
Introduction: Functionality, anthropometric measurements (BMI, arm circumference), and handgrip strength (HGS) are crucial for assessing the health of older adults, as HGS is a strong predictor of frailty and independence, correlating with muscle mass loss (sarcopenia) and the risk of falls. Background/Objectives: To analyze the relationship between functional capacity, anthropometric measurements, and handgrip strength in community-dwelling older adults. Methods: A descriptive, exploratory, cross-sectional study with a quantitative approach was conducted with 225 older adults monitored at two Family Health Units, using the Barthel Scale, Lawton and Brody Scale, anthropometric measurements (body mass index, waist, calf, and brachial circumferences), and dynamometry as instruments. Spearman’s test was used for correlations, with interpretation by shared variance and comparison of magnitudes by Steiger r-to-z method. A higher frequency of females (65.8%) was observed, in the age range between 60 and 68 years (51.1%), independent in Basic Activities of Daily Living (76.9%) and dependent in Instrumental Activities of Daily Living (99.1%). The analysis revealed that waist circumference showed a significant correlation with waist-to-hip ratio (ρ-value 0.604; p-value < 0.01) and body mass index (ρ-value = 0.696; p-value < 0.01). These associations showed shared variances of 36.5% (waist circumference and waist-to-hip ratio) and 48.4% (waist circumference and body mass index). Waist-to-hip ratio showed a significant positive correlation with waist-to-hip ratio (ρ-value = 0.256; p-value < 0.01) and body mass index (ρ-value = 0.198; p-value < 0.01). However, these relationships showed lower shared variances at 6.5% with waist-to-hip ratio and 3.9% with BMI. The Lawton scale showed a statistically significant negative correlation with hand grip strength (ρ-value = −0.176; p-value < 0.01). Conclusions: There is a significant relationship between functional capacity, anthropometric measurements, and hand grip strength in community-dwelling older adults, reflecting the interaction between physical performance, body composition, and autonomy. Full article
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25 pages, 5358 KB  
Article
Forty-Year Landscape Fragmentation and Its Hydro–Climate–Human Drivers Identified Through Entropy and Gray Relational Analysis in the Tuwei River Watershed, China
by Yuening Huo, Jinxuan Wang, Yan Wu, Fan Wang and Ze Fan
Land 2026, 15(1), 24; https://doi.org/10.3390/land15010024 - 22 Dec 2025
Viewed by 251
Abstract
Landscapes in semiarid regions are highly sensitive to climate change and anthropogenic activities, and their evolution directly influences ecosystem services and regional ecological security. Although previous research has examined land use changes, systematic quantitative analyses of long-term evolutionary trends and driving mechanisms, particularly [...] Read more.
Landscapes in semiarid regions are highly sensitive to climate change and anthropogenic activities, and their evolution directly influences ecosystem services and regional ecological security. Although previous research has examined land use changes, systematic quantitative analyses of long-term evolutionary trends and driving mechanisms, particularly the comprehensive relationships between key hydrological elements and landscape pattern evolution in water-scarce, semiarid watersheds, remain limited. To address the research gap in long-term, multifactor, and hydro–landscape integrated analysis, China’s Tuwei River watershed was selected as the study area in this study, and methods such as landscape pattern indices and gray relational analysis were employed to quantitatively reveal the spatiotemporal evolution of watershed landscape fragmentation from 1980 to 2020 and identify its dominant driving forces. The results revealed that (1) over the 40-year period, the land use structure of the watershed underwent significant restructuring, with developed land expanding by 1282%, cropland and bare land areas decreasing by 14.2% and 32.01%, respectively, and grassland and forestland areas increasing by 24.5% and 14.9%, respectively; (2) land-scape fragmentation continued to intensify, with the landscape fragmentation composite index (FCI) increasing by 37.6%, patch density (PD) continuously increasing, edge density (ED) and landscape shape index (LSI) increasing significantly, and landscape connectivity weakening; (3) natural and socioeconomic factors jointly drove landscape evolution, with temperature and mean annual flow contributing the most among natural factors and the urbanization rate and secondary industry output value serving as the core drivers among socioeconomic factors; and (4) the trend of landscape fragmentation was synchronized with changes in annual rainfall and runoff and exhibited a significant negative correlation with the groundwater level. In summary, through long-term, multifactor comprehensive analysis, the evolution characteristics and driving mechanisms of landscape patterns in the Tuwei River watershed were systematically revealed in this study. These findings not only deepen the understanding of landscape fragmentation processes under the dual pressures of climate change and anthropogenic activities but also provide scientific evidence for the sustainable management of landscapes and associated ecosystems in semiarid watersheds. Full article
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22 pages, 5875 KB  
Article
Experimental Investigation on Factors Influencing the Early-Age Strength of Geopolymer Paste, Mortar, and Concrete
by Shiyu Yang, Jamal A. Abdalla, Rami A. Hawileh, Jianhua Liu, Yaqin Yu and Zhigang Zhang
Materials 2025, 18(24), 5648; https://doi.org/10.3390/ma18245648 - 16 Dec 2025
Viewed by 307
Abstract
This study systematically investigates the key parameters governing the mechanical performance of fly ash-based geopolymer across paste, mortar, and concrete scales. Comprehensive mechanical testing, combined with SEM and MIP analyses, elucidated the relationships between activator composition, pore structure, and strength development. A key [...] Read more.
This study systematically investigates the key parameters governing the mechanical performance of fly ash-based geopolymer across paste, mortar, and concrete scales. Comprehensive mechanical testing, combined with SEM and MIP analyses, elucidated the relationships between activator composition, pore structure, and strength development. A key innovation is the development of a cross-scale quantitative framework linking mortar strength to concrete compressive strength, enabling preliminary predictive capability across material scales. Grey relational analysis identified curing temperature as the most influential factor, followed by SiO2/Na2O and H2O/Na2O ratios. Thermal curing accelerates strength development and temperatures of 70~80 °C markedly enhance reaction rates. Both compressive and flexural/splitting tensile strengths increase and then decrease with NaOH concentration or sodium silicate modulus, with optimal performance at 24~26% NaOH and SiO2/Na2O ratio of 1.2~1.4, while increasing H2O/Na2O reduces strength nearly linearly, constrained by workability. Concrete compressive strength rises with coarse aggregate content up to 60~70% before declining. SEM and MIP confirm that optimal activator formulations produce a dense, homogeneous gel matrix with lower porosity and fewer unreacted particles. Strong square-root correlations between compressive and tensile-related strengths were observed across all material systems. Overall, this work establishes a quantitative foundation for geopolymer mix design and provides actionable guidance for developing high-performance, low-carbon geopolymer concrete. Full article
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20 pages, 6970 KB  
Article
Electrochemical Immunosensor Based on CS@AuNPs/ZIF-8/rGO Composite for Detecting CA15-3 in Human Serum
by Yuanyue Lu, Yong Mei, Yingying Gu, Ye Tao, Yuhan Yang, Jiao Yu, Yang Zhang, Lin Liu and Xin Li
Sensors 2025, 25(24), 7462; https://doi.org/10.3390/s25247462 - 8 Dec 2025
Viewed by 502
Abstract
An electrochemical immunosensor was fabricated to identify CA15-3, a biomarker for breast cancer (BC). A composite sensor substrate made of “zeolitic imidazolate framework-8” (ZIF-8) and “reduced graphene oxide” (rGO) was chosen and its conductivity was further improved by the addition of chitosan (CS)-doped [...] Read more.
An electrochemical immunosensor was fabricated to identify CA15-3, a biomarker for breast cancer (BC). A composite sensor substrate made of “zeolitic imidazolate framework-8” (ZIF-8) and “reduced graphene oxide” (rGO) was chosen and its conductivity was further improved by the addition of chitosan (CS)-doped gold nanoparticles (AuNPs). The CS@AuNPs are able to conjugate with antibodies via the strong Au-S interaction, which offers multiple active sites for antibody immobilization and enhances the sensor performance. This immunosensor is capable of ultrasensitive detection of CA15-3 by specific antigen–antibody –interactions. In healthy people, normal serum CA15-3 is up to 25 U/mL. Under optimized experimental conditions, the alteration in the signal intensity measured by the sensor was related to the CA15-3 activity. The quantitative relationship was linear over 0.001–400 U/mL with a limit of detection (LOD) of 0.0031 U/mL at a “signal-to-noise ratio” (S/N) of 3 and a “correlation coefficient” (r2) of 0.9983. The developed immunosensor showed great accuracy, stability, and selectivity, and was able to detect CA15-3 in human serum samples. These results validate its potential as a reliable analytical platform for BC diagnosis and early clinical screening. Full article
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25 pages, 2839 KB  
Article
Organ-Specific Distribution of Antimycobacterial Neolignans in Piper rivinoides and UHPLC-HRMS/MS Analysis of Its Extracts
by Jéssica Sales Felisberto, Thayssa Ferreira Fagundes, Lorraynne Oliveira-Souza, Bruno Henrique Gomes de Souza, Daniel Machado de Brito, Jeferson Adriano Assunção, Samik Lourenço Massau, Marlon H. de Araújo, Michelle Frazão Muzitano, Sanderson Dias Calixto, Thatiana Lopes Biá Ventura Simão, Andre Mesquita Marques, Ygor Jessé Ramos and Davyson de Lima Moreira
Molecules 2025, 30(24), 4682; https://doi.org/10.3390/molecules30244682 - 6 Dec 2025
Viewed by 356
Abstract
This multidisciplinary study investigates Piper rivinoides, a Brazilian medicinal species, focusing on its chemical composition and antimycobacterial potential. UHPLC-HRMS/MS of leaves, stems, branches, and roots revealed 58 compounds, including neolignans, lignanamides, triterpenes, flavonoids, and carotenoids. Fourteen metabolites, notably benzofuran neolignans and pentacyclic [...] Read more.
This multidisciplinary study investigates Piper rivinoides, a Brazilian medicinal species, focusing on its chemical composition and antimycobacterial potential. UHPLC-HRMS/MS of leaves, stems, branches, and roots revealed 58 compounds, including neolignans, lignanamides, triterpenes, flavonoids, and carotenoids. Fourteen metabolites, notably benzofuran neolignans and pentacyclic triterpenes are annotated here for the first time. Quantitative analyses by HPLC-DAD-UV showed that eupomatenoid-5, eupomatenoid-6, and conocarpan were most abundant in leaves, reaching amounts approximately twice those found in branches and stems and about ten times higher than in roots, supporting the optimal defense theory and organ-specific accumulation of bioactive metabolites. Biological assays against Mycobacterium tuberculosis strains H37Rv and M299 revealed strong inhibitory activity for the leaf extract and isolated neolignans. Eupomatenoid-5 and eupomatenoid-6 achieved inhibition comparable to rifampicin, with low MIC50 values, while conocarpan exhibited moderate activity. Antimycobacterial effects were more pronounced against the H37Rv strain, although relevant inhibition was also observed for the hypervirulent M299 strain. These findings highlight P. rivinoides as a rich source of benzofuran neolignans and promising antimycobacterial properties. The integration of advanced mass spectrometric analyses with bioassays demonstrates the value of combining chemical and biological approaches to uncover novel natural products. The putative identification of new neolignans and triterpenes, along with the confirmation of potent antimycobacterial activity, provides a robust foundation for further studies on biosynthesis, structure–activity relationships, and potential biotechnological applications. Full article
(This article belongs to the Section Natural Products Chemistry)
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17 pages, 3073 KB  
Article
Bridging the Heterogeneity of Myasthenia Gravis Scores as a Foundational Step Towards the Construction of a Digital Twin
by Marc Garbey, Quentin Lesport and Henry J. Kaminski
Biomedicines 2025, 13(12), 2920; https://doi.org/10.3390/biomedicines13122920 - 28 Nov 2025
Viewed by 450
Abstract
Background/Objectives: Myasthenia gravis (MG) is a rare autoimmune neuromuscular disease. Clinical trials with rigorously collected data provide valuable opportunities for mathematical modeling of patient outcomes over time. However, for rare diseases such as MG, combining data across multiple trials presents challenges due [...] Read more.
Background/Objectives: Myasthenia gravis (MG) is a rare autoimmune neuromuscular disease. Clinical trials with rigorously collected data provide valuable opportunities for mathematical modeling of patient outcomes over time. However, for rare diseases such as MG, combining data across multiple trials presents challenges due to heterogeneity in outcome measures. This study aims to address these challenges by investigating relationships among commonly used MG outcome measures to support the development of a standardized “Myasthenia Gravis Portrait.” Methods: We integrated three primary data types from multiple clinical studies: (i) laboratory and medication data, (ii) Electronic Health Record (EHR) data (e.g., age, sex, years since diagnosis, BMI), and (iii) disease severity scores. We examined the relationships among several MG-specific scoring systems, including Activities of Daily Living (MG-ADL), Quantitative Myasthenia Gravis (QMG), MG Composite (MG-CE), and MG Quality of Life-15 (MGQOL-15), to evaluate consistency and comparability across studies. Results: Preliminary analyses revealed variable correlations among the different scoring systems, indicating that, while some measures capture overlapping aspects of disease progression, others reflect distinct patient- or clinician-centered perspectives. These findings highlight the need for a harmonized framework that captures both functional and clinical dimensions of MG severity. Conclusions: The proposed “Myasthenia Gravis Portrait” provides a standardized approach for representing patient outcomes across diverse clinical datasets. This framework will facilitate the creation of virtual populations of digital twins, enabling a machine-learning-based modeling of MG progression and prediction of individualized disease trajectories. Full article
(This article belongs to the Section Biomedical Engineering and Materials)
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29 pages, 11546 KB  
Article
Evolutionary Characteristics, Improvement Strategies and Driving Mechanisms of the Human Settlement Environment in Chinese Traditional Villages Based on Historical Hydrological Resilience Assessment
by Haobing Wang, Pengcheng Liu, Yong Shan, Junxue Zhang and Sisi Xia
Buildings 2025, 15(23), 4264; https://doi.org/10.3390/buildings15234264 - 25 Nov 2025
Viewed by 406
Abstract
(1) Background: In the context of rapid urbanization and climate change, Chinese traditional villages are facing severe challenges such as deterioration of hydrological environment, weakened social resilience, and degradation of cultural heritage. (2) Methods: This paper took Baoyan Village in Zhenjiang City, Jiangsu [...] Read more.
(1) Background: In the context of rapid urbanization and climate change, Chinese traditional villages are facing severe challenges such as deterioration of hydrological environment, weakened social resilience, and degradation of cultural heritage. (2) Methods: This paper took Baoyan Village in Zhenjiang City, Jiangsu Province as the research object and constructs a research framework of “assessment of historical hydrological resilience–diagnosis of current problems–construction of enhancement strategies”, aiming to explore the paths and driving mechanisms for enhancing the resilience of traditional villages. The spatio-temporal evolution of historical hydrological resilience in Baoyan Village was quantitatively evaluated by establishing a three-dimensional resilience index system of “ecological governance–social adaptation–cultural continuity”, combined with the Analytic Hierarchy Process (AHP) and GIS spatial overlay technology. (3) Results: The study found that ① The hydrological resilience zoning of Baoyan Village presented spatial differentiation characteristics of “core vulnerability-marginal resilience”, and the high-risk area was concentrated in the cultural building density area along the old Tongji River in the historical town area, indicating that this area requires key flood protection and resilience construction; ② this paper constructed a composite evaluation system of “Ecological Governance–cultural inheritance–social adaptation”, and the total score after evaluation was 0.67, indicating that the overall HHRI of Baoyan Village has declined. Specifically, the scores for Ecological Governance Resilience and Cultural Heritage Resilience were 0.48 and 0.46, respectively, reflecting a significant decrease compared to historical scenarios. Conversely, the score for Social Adaptation Resilience was recorded at 1.05, suggesting an improvement in this dimension. This enhancement can be attributed to advancements in water infrastructure and increased levels of community organizational support, which have bolstered the village’s capacity to withstand flooding events. ③ The integrity of weir fields, the transmission of traditional disaster prevention knowledge, and the stability of natural river channels are the main factors hindering the improvement of resilience systems. (4) Conclusions: Based on the assessment results, this study proposed the resilience enhancement path of “ecological space reconstruction-traditional water management wisdom activation–cultural resilience empowerment” for this case, and constructed a four-pronged driving mechanism consisting of government guidance, community participation, technology empowerment, and industrial synergy for implementation. Practice has shown that through specific strategies such as restoring the weir and field system, constructing sponge village units, and developing the rain and flood cultural experience industry, the key obstacle factors of the village can be effectively addressed, and the goals of flood safety and cultural inheritance can be achieved in a coordinated manner. This case provides an empirical reference that combines historical wisdom with modern technology for understanding the evolution of human–water relationships and the enhancement of resilience in traditional villages, and its research framework and methods are also of reference value for similar villages. Full article
(This article belongs to the Section Architectural Design, Urban Science, and Real Estate)
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28 pages, 4222 KB  
Article
Effect of Polyphenols Extracted from Rosa roxburghii Tartt Pomace with Different Particle Sizes on Quality and Biological Activity of Noodles: A View of Molecular Interaction
by Keying Lin, Junjie Huang, Jichun Zhao, Xiaojuan Lei, Jian Ming and Fuhua Li
Foods 2025, 14(21), 3679; https://doi.org/10.3390/foods14213679 - 28 Oct 2025
Viewed by 830
Abstract
The retention of polyphenols in thermally processed noodles is constrained by interactions with starch and glutenin, critically impacting functional properties (antioxidant activity, starch digestibility modulation) and quality attributes. Current understanding lacks quantitative links between initial pomace particle size, polyphenol behavior throughout processing, and [...] Read more.
The retention of polyphenols in thermally processed noodles is constrained by interactions with starch and glutenin, critically impacting functional properties (antioxidant activity, starch digestibility modulation) and quality attributes. Current understanding lacks quantitative links between initial pomace particle size, polyphenol behavior throughout processing, and the resulting noodle properties. This study systematically investigated how Rosa roxburghii pomace particle size (0.1–250 μm), fractionated into five ranges, governs polyphenol extractability, retention in fresh/boiled noodles, and their functional and quality outcomes. Mathematical modeling established quantitative particle size–property relationships. The results indicated that polyphenol release was maximized at the 1–10 μm particle size. Total phenolic retention in boiled noodles was highest with 0.1–1 μm pomace, while the retention of specific phenolics peaked with 60–80 μm pomace. Fresh noodle hardness and gumminess decreased significantly, particularly with extracts from 1 to 40 μm pomace, whereas boiled noodles showed increased chewiness/adhesiveness. All polyphenol-enriched noodles exhibited suppressed starch digestibility and enhanced antioxidant capacity. Robust quadratic regression models predicted key properties based on particle size. Molecular interactions (hydrogen bonding, hydrophobic contacts, π–cation stacking, salt bridges) between key phenolics (EGCG, hydroxybenzoic acid, gallic acid, quercetin, and isoquercitrin) and the gluten–starch matrix, critically involving residues Arg-86 and Arg-649, were identified as the underlying mechanism. These results demonstrate that precise control of pomace particle size regulates extract composition and molecular binding dynamics, providing a strategic approach to optimize functional noodle design. Full article
(This article belongs to the Special Issue Fruit By-Products and Their Applications in Food Industry)
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21 pages, 2365 KB  
Article
Suppressed Expression of Allergenic Transcripts in Different Tomato Cultivars Are Linked with Increased Antioxidant Capacity
by Katarzyna Włodarczyk, Egli C. Georgiadou, Iwona Majak, Beata Smolińska and Vasileios Fotopoulos
Int. J. Mol. Sci. 2025, 26(19), 9446; https://doi.org/10.3390/ijms26199446 - 27 Sep 2025
Viewed by 1243
Abstract
Food allergies are an increasing concern in modern society. Tomatoes as an important component of a healthy diet, are being rich in vitamins and antioxidants; however, they also contain allergens that trigger allergic reactions in approximately 2–10% of the European population. This study [...] Read more.
Food allergies are an increasing concern in modern society. Tomatoes as an important component of a healthy diet, are being rich in vitamins and antioxidants; however, they also contain allergens that trigger allergic reactions in approximately 2–10% of the European population. This study aimed to analyze and compare the levels of selected allergens and antioxidants in eight different tomato cultivars (four Polish and four Cypriot). Tomato cultivars were selected due to the widespread cultivation and clear differences in fruit traits and biochemical composition. This diversity provided a solid basis for examining variation in allergen expression and antioxidant content, ensuring that the quantitative real-time PCR (RT-qPCR) assay would be broadly applicable. The RT-qPCR assay successfully detected tomato allergens, while the obtained results demonstrated that Polish cultivars exhibited higher acidity, with lycopene and ß-carotene levels varying among all cultivars (p < 0.05). Polish cultivars contained significantly more ß-carotene than Cypriot cultivars (p < 0.05). Antioxidant activity, measured by ferric reducing antioxidant power (FRAP) and 2,2′-azino-bis(3- ethylbenzothiazoline-6-sulphonic acid) (ABTS) assays, revealed that certain Cypriot cultivars displayed higher antioxidant activity (p < 0.05), whereas Polish cultivars exhibited greater variability in antioxidant parameters. Furthermore, statistical analysis of the relationship between allergen concentration and antioxidant activity revealed distinct patterns in Polish and Cypriot cultivars. In Polish tomatoes, a strong positive correlation between antioxidant measures and allergen content was observed, while in Cypriot cultivars, the correlations between antioxidant parameters were less consistent. Full article
(This article belongs to the Special Issue Advances in Tomato Breeding and Molecular Research)
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27 pages, 9269 KB  
Article
Physicochemical Properties of Alkali-Activated Ground-Granulated Blast Furnace Slag (GGBS)/High-Calcium Fly Ash (HCFA) Cementitious Composites
by Yi Si, Hong Wu, Runtao La, Bo Yang, Ting Liu, Yong Huang, Ming Zhou and Meng Li
Buildings 2025, 15(18), 3265; https://doi.org/10.3390/buildings15183265 - 10 Sep 2025
Viewed by 1081
Abstract
This study advances alkali-activated cementitious materials (AACMs) by developing a ground-granulated blast furnace slag/high-calcium fly ash (GGBS/HCFA) composite that incorporates Tuokexun desert sand and by establishing a clear linkage between activator chemistry, mix proportions, curing regimen, and microstructural mechanisms. The innovation lies in [...] Read more.
This study advances alkali-activated cementitious materials (AACMs) by developing a ground-granulated blast furnace slag/high-calcium fly ash (GGBS/HCFA) composite that incorporates Tuokexun desert sand and by establishing a clear linkage between activator chemistry, mix proportions, curing regimen, and microstructural mechanisms. The innovation lies in valorizing industrial by-products and desert sand while systematically optimizing the aqueous glass modulus, alkali equivalent, HCFA dosage, and curing temperature/time, and coupling mechanical testing with XRD/FTIR/SEM to reveal performance–structure relationships under thermal and chemical attacks. The optimized binder (aqueous glass modulus 1.2, alkali equivalent 6%, and HCFA 20%) achieved 28-day compressive and flexural strengths of 52.8 MPa and 9.5 MPa, respectively; increasing HCFA beyond 20% reduced compressive strength, while flexural strength peaked at 20%. The preferred curing condition was 70 °C for 12 h. Characterization showed C-(A)-S-H as the dominant gel; elevated temperature led to its decomposition, acid exposure produced abundant CaSO4, and NaOH exposure formed N-A-S-H, each correlating with strength loss. Quantitatively, acid resistance was weaker than alkali resistance and both deteriorated with concentration: in H2SO4, 28-day mass loss rose from 1.22% to 4.16%, with compressive/flexural strength retention dropping to 75.2%, 71.2%, 63.4%, and 57.4% and 65.3%, 61.6%, 58.9%, and 49.5%, respectively; in NaOH (0.2/0.5/0.8/1.0 mol/L), 28-day mass change was +0.74%, +0.88%, −1.85%, and −2.06%, compressive strength declined in all cases (smallest drop 7.77% at 0.2 mol/L), and flexural strength increased at lower alkalinity, consistent with a pore-filling micro-densification effect before gel dissolution/cracking dominates. Practically, the recommended mix and curing window deliver structural-grade performance while improving high-temperature and acid/alkali resistance relative to non-optimized formulations, offering a scalable, lower-carbon route to utilize regional desert sand and industrial wastes in durable cementitious applications. Full article
(This article belongs to the Collection Sustainable and Green Construction Materials)
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20 pages, 3801 KB  
Article
Structural Study of Metakaolin-Phosphate Geopolymers Prepared with Wide Range of Al/P Molar Ratios
by Martin Keppert, Martina Urbanová, Ivana Šeděnková, Václav Pokorný, Michala Breníková, Jitka Krejsová, Vojtěch Pommer, Eva Vejmelková, Dana Koňáková and Jiří Brus
Polymers 2025, 17(17), 2358; https://doi.org/10.3390/polym17172358 - 30 Aug 2025
Cited by 1 | Viewed by 1447
Abstract
Geopolymers represent an innovative and environmentally sustainable alternative to traditional construction materials, offering significant potential for reducing anthropogenic CO2 emissions. Among these, phosphoric acid-activated metakaolin-based systems have attracted increasing attention for their chemical and thermal resilience. In this study, we present a [...] Read more.
Geopolymers represent an innovative and environmentally sustainable alternative to traditional construction materials, offering significant potential for reducing anthropogenic CO2 emissions. Among these, phosphoric acid-activated metakaolin-based systems have attracted increasing attention for their chemical and thermal resilience. In this study, we present a comprehensive structural and mechanical evaluation of metakaolin-based geopolymers synthesized across a wide range of Al/P molar ratios (0.8–4.0). Six formulations were systematically prepared and analyzed using X-ray powder diffraction (XRPD), small-angle X-ray scattering (SAXS), Fourier-transform infrared spectroscopy (FTIR), solid-state nuclear magnetic resonance (ssNMR), and complementary mechanical testing. The novelty of this work lies in the integrated mapping of composition–structure–property relationships across the broad Al/P spectrum under controlled synthesis, combined with the rare application of SAXS to reveal composition-dependent nanoscale domains (~18–50 nm). We identify a stoichiometric window at Al/P ≈ 1.5, where complete acid consumption leads to a structurally homogeneous AlVI–O–P network, yielding the highest compressive strength. In contrast, acid-rich systems exhibit divergent flexural and compressive behaviors, with enhanced flexural strength linked to hydrated silica domains arising from metakaolin dealumination, quantitatively tracked by 29Si MAS NMR. XRPD further reveals the formation of uncommon Si–P crystalline phases (SiP2O7, Si5P6O25) under low-temperature curing in acid-rich compositions. Together, these findings provide new insights into the nanoscale structuring, phase evolution, and stoichiometric control of silica–alumino–phosphate geopolymers, highlighting strategies for optimizing their performance in demanding thermal and chemical environments. Full article
(This article belongs to the Section Polymer Processing and Engineering)
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21 pages, 7534 KB  
Article
Investigation of Pharmacological Mechanisms and Active Ingredients of Cichorium intybus L. in Alleviating Renal Urate Deposition via lncRNA H19/miR-21-3p Regulation to Enhance ABCG2 Expression
by Xiaoye An, Yi Xu, Qiuyue Mao, Chengjin Lu, Xiaoyang Yin, Siying Chen, Bing Zhang, Zhijian Lin and Yu Wang
Int. J. Mol. Sci. 2025, 26(16), 7892; https://doi.org/10.3390/ijms26167892 - 15 Aug 2025
Cited by 1 | Viewed by 1053
Abstract
Renal urate deposition is a pathological inflammatory condition characterized by the accumulation of urate crystals in the kidneys, resulting from uric acid supersaturation. Cichorium intybus L. (chicory) is a traditional medicinal herb recognized for its efficacy in treating hyperuricemia and gout; however, its [...] Read more.
Renal urate deposition is a pathological inflammatory condition characterized by the accumulation of urate crystals in the kidneys, resulting from uric acid supersaturation. Cichorium intybus L. (chicory) is a traditional medicinal herb recognized for its efficacy in treating hyperuricemia and gout; however, its effectiveness and underlying mechanisms in mitigating renal urate deposition remain inadequately understood. This study investigates the role of the ATP-binding cassette sub-family G member 2 (ABCG2) transporter and the lncRNA H19/miR-21-3p in renal urate deposition, while also validating the therapeutic effects and mechanisms of chicory extract. Renal urate deposition was induced in rats through the administration of potassium oxonate, adenine, yeast extract, and lipopolysaccharide. The levels of serum uric acid (SUA), urate deposition, inflammation, renal function, and histological changes were analyzed. Dual-luciferase assays, reverse transcription quantitative polymerase chain reaction (RT-qPCR), and immunohistochemistry were utilized to elucidate the relationship among ABCG2, lncRNA H19, and miR-21-3p. The chemical composition and active ingredients of chicory were analyzed using UPLC-LTQ-Orbitrap-MS, along with molecular docking and cell experiments. In rats with renal urate deposition, serum UA levels were elevated, renal UA excretion was reduced, and levels of low inflammatory factors, such as interleukin-6 (IL-6), tumor necrosis factor-alpha (TNF-α), and hypersensitivity C-reactive protein (hs-CRP), were increased. Additionally, significant renal tissue damage accompanied the urate deposition. Notably, these abnormalities were substantially reversed following treatment with chicory extract. A dual-luciferase reporter assay confirmed the regulatory relationships among miR-21-3p, lncRNA H19, and ABCG2. Immunohistochemical analysis and RT-qPCR demonstrated a significant upregulation of miR-21-3p expression, alongside a downregulation of lncRNA H19, ABCG2 mRNA, and ABCG2 expression in the kidney tissue of rats with renal urate deposition. Chicory extract may exert its inhibitory effect on renal urate deposition by regulating the lncRNA H19/miR-21-3p axis to enhance ABCG2 expression. Furthermore, UPLC-LTQ-Orbitrap-MS identified 69 components in the chicory extract, including scopoletin, quercetin-3-O-β-D-glucuronide, 11β,13-dihydrolactucopicrin, and kaempferol-3-O-β-D-glucuronide, which were absorbed into the blood of both normal rats and those with renal urate deposition. Molecular docking and cell experiment further validated the effective regulation of 11β,13-dihydrolactucopicrin in ABCG2 and the lncRNA H19/miR-21-3p axis. The downregulation of ABCG2, mediated by the lncRNA H19/miR-21-3p axis, may represent a critical pathogenic mechanism in renal urate deposition. Chicory alleviates this deposition by modulating the lncRNA H19/miR-21-3p axis to enhance ABCG2 expression, potentially through its component, 11β,13-dihydrolactucopicrin, thereby revealing novel therapeutic insights for renal urate deposition. Full article
(This article belongs to the Section Molecular Pharmacology)
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