Molecules

25 pages, 5103 KB

Open AccessArticle

Evaluation of Nucleation and Growth Kinetics of Li₃PO₄ Reactive Crystallization from Low-Concentration Lithium-Rich Brine

by Jie Fan, Xiaoxiang He, Wanxia Ma, Chaoliang Zhu, Guowang Xu, Zhenghua He, Yifei Shi, Bo Li and Xiaochuan Deng

Molecules 2026, 31(2), 392; https://doi.org/10.3390/molecules31020392 - 22 Jan 2026

Viewed by 365

Abstract

Li₃PO₄ is a promising raw material for the low-cost synthesis of high-performance LiFePO₄. Reactive crystallization from low-concentration lithium-rich brine is a key process for the efficient preparation of high-quality Li₃PO₄ products. The effect of operating [...] Read more.

Li₃PO₄ is a promising raw material for the low-cost synthesis of high-performance LiFePO₄. Reactive crystallization from low-concentration lithium-rich brine is a key process for the efficient preparation of high-quality Li₃PO₄ products. The effect of operating conditions (temperature/supersaturation/impurities/ultrasonic) on the induction time was investigated using a focused beam reflectance measurement. The evaluation of the primary nucleation, growth kinetics, and parameters for the extraction of Li₃PO₄ from low-concentration lithium-rich brine was conducted using an induction time method. The dominant mechanisms at different stages were inferred through online monitoring of the particle size distribution during the Li₃PO₄ crystallization process. Results show that induction time decreases with increasing operating conditions (temperature/supersaturation/ultrasonic frequency), indicating that their increases all promote nucleation. Impurities (NaCl/KCl) did not significantly affect the induction time, whereas Na₂SO₄ and Na₂B₄O₇ significantly increased it, with Na₂B₄O₇ showing the most notable effect. Classical nucleation theory was applied to determine kinetic parameters (nucleation activation energy/interfacial tension/contact angle/critical nucleus size/surface entropy factor). Results indicate that Li₃PO₄ mainly nucleates through heterogeneous nucleation, with a temperature increase weakening the role of heterogeneous nucleation. Fitted models indicate that Li₃PO₄ predominantly follows the secondary nucleation and spiral growth mechanism. Our findings are crucial for crystallization design and control in producing high-quality Li₃PO₄ from lithium-rich brines. Full article

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16 pages, 965 KB

Open AccessArticle

Electrochemical Synthesis of 3-Selenyl-Chromones via Domino C(sp²)-H Bond Selenylation/Annulation of Enaminones

by João M. Brito, Isabella M. e Oliveira, Cassio A. O. Moraes, Alex R. Schneider, Tiago E. A. Frizon, Giancarlo V. Botteselle, Vijay P. Singh, André L. Stein, Gleison A. Casagrande, Giuseppe A. Camara, Antonio L. Braga, Jamal Rafique and Sumbal Saba

Molecules 2026, 31(2), 391; https://doi.org/10.3390/molecules31020391 - 22 Jan 2026

Viewed by 583

Abstract

Herein, we disclose a highly efficient pathway toward 3-selenylated chromone derivatives via electrosynthesis domino C(sp²)-H bond selenylation/cyclization/deamination of 2-hydroxyaryl enaminones with diselenides. This method showed mild conditions, easy operation, a wide substrate scope, and good functional group tolerance. Furthermore, this electrosynthesis [...] Read more.

Herein, we disclose a highly efficient pathway toward 3-selenylated chromone derivatives via electrosynthesis domino C(sp²)-H bond selenylation/cyclization/deamination of 2-hydroxyaryl enaminones with diselenides. This method showed mild conditions, easy operation, a wide substrate scope, and good functional group tolerance. Furthermore, this electrosynthesis strategy was amenable to scaling up the reaction. Additionally, the preliminary experiments revealed that this reaction probably proceeded via a cation pathway instead of a radical pathway. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Electrochemistry)

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19 pages, 3234 KB

Open AccessArticle

Designing Natural Rubber Shape Stabilized Phase Change Materials: Impact of Matrix Network on Thermophysical Properties

by Marc Neira-Viñas, Nicolas Candau and Ana Inés Fernández

Molecules 2026, 31(2), 390; https://doi.org/10.3390/molecules31020390 - 22 Jan 2026

Viewed by 406

Abstract

Shape-stabilized phase change materials (SSPCMs) have been a promising thermal energy storage (TES) solution to combine the high energy density of solid-to-liquid (SL) PCMs and the structural stability of solid–solid PCMs. Although polymeric matrices have been used for their reduced cost and ease [...] Read more.

Shape-stabilized phase change materials (SSPCMs) have been a promising thermal energy storage (TES) solution to combine the high energy density of solid-to-liquid (SL) PCMs and the structural stability of solid–solid PCMs. Although polymeric matrices have been used for their reduced cost and ease of processability, few have evaluated the use of crosslinked natural rubber (NR). In this study, we evaluate by differential scanning calorimetry (DSC) the preparation of room-temperature tailorable SSCPMs by the design of NR matrices with different crosslink density vulcanized by dicumyl peroxide (DCP) or sulphur, with special focus on the quantification of the content of PCM. The results indicate that the amount of PCM stable in the NR matrix is low, with PCM contents between 16 and 24% and enthalpies between 16 and 20 J·g⁻¹. Likewise, it is well-known that thermophysical properties of the PCMs vary upon confinement in a small-scale porous matrix. The confinement of the PCM in the rubber network results in a measured enthalpy below the expected value, and a melting point depression of up to 23.6 °C, dependent on crosslink density. These results highlight the structural complexity of NR-PCM composites and the need for further investigation. Full article

(This article belongs to the Special Issue Advances in European Materials Chemistry)

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29 pages, 1095 KB

Open AccessReview

Lactic Acid Bacteria for Fungal Control and Shelf-Life Extension in Fresh Pasta: Mechanistic Insights and Clean-Label Strategies

by Noor Sehar, Roberta Pino, Michele Pellegrino and Monica Rosa Loizzo

Molecules 2026, 31(2), 389; https://doi.org/10.3390/molecules31020389 - 22 Jan 2026

Cited by 1 | Viewed by 695

Abstract

The global food industry is undergoing a major shift driven by increasing consumer demand for clean-label and naturally preserved foods. Fresh pasta is highly vulnerable to fungal damage because of its high water activity (a_w > 0.85), typically ranging between 0.92 and [...] Read more.

The global food industry is undergoing a major shift driven by increasing consumer demand for clean-label and naturally preserved foods. Fresh pasta is highly vulnerable to fungal damage because of its high water activity (a_w > 0.85), typically ranging between 0.92 and 0.97, moderate to near-neutral pH (around 5.0–7.0), and nutrient-rich composition, all of which create favorable conditions for fungal growth during refrigeration, mainly by genera such as Penicillium and Aspergillus. Fungal contamination results in significant economic losses due to reduced product quality and poses potential health risks associated with mycotoxin production. Although conventional chemical preservatives are relatively effective in preventing spoilage, their use conflicts with clean-label trends and faces growing regulatory and consumer scrutiny. In this context, antifungal lactic acid bacteria (LAB) have emerged as a promising natural alternative for biopreservation. Several LAB strains, particularly those isolated from cereal-based environments (e.g., Lactobacillus plantarum and L. amylovorus), produce a broad spectrum of antifungal metabolites, including organic acids, phenylalanine-derived acids, cyclic dipeptides, and volatile compounds. These metabolites act synergistically to inhibit fungal growth through multiple mechanisms, such as cytoplasmic acidification, energy depletion, and membrane disruption. However, the application of LAB in fresh pasta production requires overcoming several challenges, including the scale-up from laboratory to industrial processes, the maintenance of metabolic activity within the complex pasta matrix, and the preservation of desirable sensory attributes. Furthermore, regulatory approval (GRAS/QPS status), economic feasibility, and effective consumer communication are crucial for successful commercial implementation. This review analyzes studies published over the past decade on fresh pasta spoilage and the antifungal activity of lactic acid bacteria (LAB), highlighting the progressive refinement of LAB-based biopreservation strategies. The literature demonstrates a transition from early descriptive studies to recent research focused on strain-specific mechanisms and technological integration. Overall, LAB-mediated biopreservation emerges as a sustainable, clean-label approach for extending the shelf life and safety of fresh pasta, with future developments relying on targeted strain selection and synergistic preservation strategies. Full article

(This article belongs to the Special Issue The Chemistry of Food Quality Changes During Processing and Storage)

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20 pages, 1761 KB

Open AccessArticle

Valorization of Turnip Greens (Brassica rapa subsp. sylvestris) Wastes: Investigation on the Sustainable Recovery of Bioactive Extracts with Antioxidant and Antibiofilm Properties

by Anna Maria Maurelli, Davide Coniglio, Francesco Milano, Sara Mancarella, Barbara Laddomada, Vincenzo De Leo, Francesco Longobardi, Francesca Coppola, Florinda Fratianni, Michelangelo Pascale, Filomena Nazzaro and Lucia Catucci

Molecules 2026, 31(2), 388; https://doi.org/10.3390/molecules31020388 - 22 Jan 2026

Viewed by 605

Abstract

The valorization of agri-food residues is crucial for advancing circular bioeconomy strategies and mitigating environmental impacts. Turnip greens (Brassica rapa subsp. sylvestris) are a traditional vegetable cultivated in southern Italy. While the edible portions include flower sprouts, buds, and young leaves, [...] Read more.

The valorization of agri-food residues is crucial for advancing circular bioeconomy strategies and mitigating environmental impacts. Turnip greens (Brassica rapa subsp. sylvestris) are a traditional vegetable cultivated in southern Italy. While the edible portions include flower sprouts, buds, and young leaves, the more leathery leaves and stems are typically discarded. These wastes represent valuable sources of compounds with antioxidant and antimicrobial potential. This study aims to develop the extraction of phenolic compounds from turnip green residues using two techniques: silent maceration and ultrasound-assisted extraction (UAE). Ethanol was selected over methanol as a food-safe alternative solvent, with preliminary tests confirming equivalent efficiency. A Design of Experiments (DoE) approach was applied to both leaves and stems to assess the effects of solvent composition, solvent-to-matrix ratio, and extraction time on Total Phenolic Content and Trolox Equivalent Antioxidant Capacity. DoE results identified UAE as the most effective method for stems, while for leaves, the solvent-to-dry-mass ratio was the key parameter. HPLC-DAD analysis was performed to identify and quantify the phenolic acids in selected extracts. The antibacterial activity of these extracts against biofilms of six pathogenic strains was evaluated using crystal violet and MTT assays, confirming efficacy in both biofilm formation and mature stages. Full article

(This article belongs to the Special Issue Phytochemicals from Agricultural Production By-Products and Wastes and Their Re-Use)

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13 pages, 2928 KB

Open AccessArticle

Preparation and Characterization of Carboxymethyl Hydroxypropyl Cellulose

by Meng He, Yanmei Lin, Yujia Huang, Xiuxing Ma, Yuanqiang Guo, Yuliang Ke, Huazhen Lai, Zhaopeng Wang, Zhanhua Chen, Xiaofang Zhang, Hangyu Dai, Mengna Feng, Yunhui Fang and Xiaopeng Xiong

Molecules 2026, 31(2), 387; https://doi.org/10.3390/molecules31020387 - 22 Jan 2026

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Abstract

Carboxymethyl hydroxypropyl cellulose (CMHPC) combines the advantages of both carboxymethyl and hydroxypropyl substitutions, exhibiting superior solubility, viscosity characteristics, and enhanced salt tolerance compared to carboxymethyl cellulose (CMC). This study presents an optimized synthesis route for CMHPC through homogeneous hydroxypropylation of CMC under alkaline [...] Read more.

Carboxymethyl hydroxypropyl cellulose (CMHPC) combines the advantages of both carboxymethyl and hydroxypropyl substitutions, exhibiting superior solubility, viscosity characteristics, and enhanced salt tolerance compared to carboxymethyl cellulose (CMC). This study presents an optimized synthesis route for CMHPC through homogeneous hydroxypropylation of CMC under alkaline conditions. The effects of key reaction parameters, including propylene oxide amount and reaction time, on the structure and resulting properties were systematically investigated. The resulting CMHPC were comprehensively characterized using FTIR, solid state ¹³C NMR, and scanning electron microscopy (SEM), etc., confirming the successful hydroxypropyl group incorporation and morphological changes. In our findings, the suitable concentrations for NaOH and CMC were 5% and 4%, respectively, which could balance the yield and solution fluidity. CMHPC exhibited a much faster dissolution speed (3–5 min) than that of CMC (>30 min), indicating markedly enhanced hydrophilicity and solubility. Moreover, CMHPC also exhibited improved salt and acidity tolerance due to the steric hindrance of hydroxypropyl groups. CMHPC was also used to modify recycled coarse aggregate (RCA), and the results indicated that CMHPC could enhance the surface compactness and structural integrity of RCA. Moreover, CMHPC effectively improved the water resistance of RCA by constructing a physical barrier and optimizing the pore structure of the aggregate. This research provides valuable insights into the fabrication of modified cellulose ethers in homogeneous systems and offers a practical pathway for producing high-value cellulose derivatives with tailored properties, particularly for potential construction applications. Full article

(This article belongs to the Special Issue Bio-Based Polymers for Sustainable Future)

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1 pages, 117 KB

Open AccessRetraction

RETRACTED: Xiao et al. TTF1, in the Form of Nanoparticles, Inhibits Angiogenesis, Cell Migration and Cell Invasion In Vitro and In Vivo in Human Hepatoma through STAT3 Regulation. Molecules 2016, 21, 1507

by Bin Xiao, Dongjing Lin, Xuan Zhang, Meilan Zhang and Xuewu Zhang

Molecules 2026, 31(2), 386; https://doi.org/10.3390/molecules31020386 - 22 Jan 2026

Viewed by 328

Abstract

The journal retracts the article titled, “TTF1, in the Form of Nanoparticles, Inhibits Angiogenesis, Cell Migration and Cell Invasion In Vitro and In Vivo in Human Hepatoma through STAT3 Regulation” [...] Full article

9 pages, 2231 KB

Open AccessCommunication

Computational Analysis of the Asymmetric Hydrogenation of γ-Ketoacids: Weak Interactions and Kinetics

by Ivan S. Golovanov and Evgeny V. Pospelov

Molecules 2026, 31(2), 385; https://doi.org/10.3390/molecules31020385 - 22 Jan 2026

Viewed by 308

Abstract

A computational study of the mechanism of asymmetric hydrogenation of γ-keto acids with the Ni(S,S)-QuinoxP* system was conducted. The main steps of the reaction mechanism were determined, including the formation of the NiH(S,S-QuinoxP*)⁺ complex starting from a γ-keto acid molecule and the [...] Read more.

A computational study of the mechanism of asymmetric hydrogenation of γ-keto acids with the Ni(S,S)-QuinoxP* system was conducted. The main steps of the reaction mechanism were determined, including the formation of the NiH(S,S-QuinoxP*)⁺ complex starting from a γ-keto acid molecule and the involvement of the hydrogen “metathesis” step. The rate-limiting and stereo-determining step of the reaction was identified as the transfer of a hydrogen atom from the catalytic particle to the carbonyl group of the substrate molecule. The stereochemical outcome of the process was calculated. The influence of weak interactions on the stereoselectivity of the process was demonstrated using NCI and sobEDAw analyses. Full article

(This article belongs to the Special Issue Current Development of Asymmetric Catalysis and Synthesis)

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18 pages, 2671 KB

Open AccessArticle

Combined Neutron and X-Ray Diffraction Study of Ibuprofen and Atenolol Adsorption in Zeolite Y

by Annalisa Martucci, Maura Mancinelli, Tatiana Chenet, Luca Adami, Caterina D’anna, Emmanuelle Suard and Luisa Pasti

Molecules 2026, 31(2), 384; https://doi.org/10.3390/molecules31020384 - 22 Jan 2026

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Abstract

The widespread occurrence of pharmaceutical residues in aquatic environments necessitates the development of advanced porous materials for efficient remediation. This study investigates the adsorption mechanisms of ibuprofen and atenolol within the high-silica zeolite Y. Batch adsorption experiments demonstrated significant uptake, with loading capacities [...] Read more.

The widespread occurrence of pharmaceutical residues in aquatic environments necessitates the development of advanced porous materials for efficient remediation. This study investigates the adsorption mechanisms of ibuprofen and atenolol within the high-silica zeolite Y. Batch adsorption experiments demonstrated significant uptake, with loading capacities of 191.6 mg/g for ibuprofen and 273.0 mg/g for atenolol, confirming the material’s effectiveness. Using a combination of neutron and X-ray powder diffraction, complemented by Rietveld refinement and simulated annealing algorithms, we achieved the exact localization of the guest molecules. While the pristine zeolite maintains cubic symmetry

F d \bar{3}

, the incorporation of pharmaceutical molecules induces significant residual nuclear density and anisotropic lattice distortions. To accurately model these perturbations, a systematic symmetry reduction to the acentric triclinic space group F1 was implemented. This approach enabled an ab initio refinement of the structure, revealing that drug uptake of each guest is governed by distinct chemical drivers. Ibuprofen is stabilized via steric confinement and long-range dispersive interactions. In contrast, atenolol stability is governed by electrostatic charge compensation within the zeolitic voids. Our results suggest that the final adsorption geometry is dictated by the spatial orientation of functional groups and host–guest proximity rather than molecular chirality. These results provide a microscopic model describing the fundamental host–guest interactions in FAU zeolites. This structural understanding is an essential step towards the potential use of zeolitic materials in environmental remediation and complex guest sequestration. Full article

(This article belongs to the Special Issue Hybrid and Hierarchical Zeolite-Based Platforms for Sustainable Remediation and Resource Recovery)

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26 pages, 2866 KB

Open AccessArticle

Red and White Grape Pomace Possess Cardioprotective Effects by Modulating Inflammation and Oxidative Stress in Experimental Ischemic Heart Disease

by Dan Claudiu Măgureanu, Raluca Maria Pop, Veronica Sanda Chedea, Paul-Mihai Boarescu, Mădălina Luciana Gherman, Ștefan Horia Roșian, Floricuța Ranga, Ioana Sorina Giurca, Elena Mihaela Jianu, Adriana Florinela Cătoi, Anca Dana Buzoianu and Ioana Corina Bocsan

Molecules 2026, 31(2), 383; https://doi.org/10.3390/molecules31020383 - 21 Jan 2026

Viewed by 482

Abstract

Background: Cardiac ischemia (CI) remains a leading cause of death worldwide, prompting an ongoing search for new treatment options. This study explored and compared the preventive cardioprotective effects of polyphenols extracted from red (RGP) and white grape pomace (WGP) against isoproterenol (ISO)-induced myocardial [...] Read more.

Background: Cardiac ischemia (CI) remains a leading cause of death worldwide, prompting an ongoing search for new treatment options. This study explored and compared the preventive cardioprotective effects of polyphenols extracted from red (RGP) and white grape pomace (WGP) against isoproterenol (ISO)-induced myocardial ischemia, with a focus on their antioxidant and anti-inflammatory properties. Materials and Methods: Fifty male Wistar rats were divided into five groups: I—Saline, II—Saline+ISO, III—Ramipril+ISO, IV—WGP+ISO, and V—RGP+ISO. CI was induced in Groups II–V with ISO (45 mg/kg, on day 13), a dose widely used to reproducibly induce myocardial ischemic injury in experimental models. Electrocardiographic parameters, serum oxidative markers, cytokines, and tissue homogenates from the liver and heart were analyzed on day 14. Results: ISO significantly shortened the RR interval and increased the ventricular rate, without significant modulation by any treatment. The reduction in R-wave amplitude caused by ISO was lessened in all treated groups, with RGP showing values closer to Saline (RGP+ISO vs. Saline, p = 0.329). No differences were found among groups for PR segment, QRS duration, QT, or QTc intervals. Furthermore, all treated groups (III–V) showed significant improvements in oxidative and inflammatory markers compared to Saline+ISO (p < 0.05), with RGP demonstrating the strongest antioxidant activity by maintaining MDA and NO levels close to Saline (RGP+ISO vs. Saline, p > 0.05), while WGP exhibited superior anti-inflammatory effects in cardiac tissue by preserving IL-6 and IL-1β levels comparable to controls (WGP+ISO vs. Saline, p > 0.05). Conclusions: Grape pomace, especially RGP, may offer cardioprotection by decreasing oxidative stress, while WGP more effectively reduces inflammation. The complementary antioxidant and anti-inflammatory effects observed suggest that combining GP extracts may represent a promising hypothesis for future cardiovascular research. Full article

(This article belongs to the Special Issue Bioactive Compounds as Modulators of Antioxidant Activity and Inflammatory Processes in Related Diseases)

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15 pages, 2570 KB

Open AccessArticle

Repeatable Perming via Thiol–Michael Click Reaction: Using Amide Derived from Maleic Acid and Cystine

by Zezhi Liu, Ling Ma, Timson Chen, Zhizhen Li, Ya Chen, Jinhua Li, Kuan Chang and Jing Wang

Molecules 2026, 31(2), 382; https://doi.org/10.3390/molecules31020382 - 21 Jan 2026

Viewed by 461

Abstract

Conventional perming relies on oxidative agents that significantly damage hair. The thiol–Michael click perming strategy derived from linear aliphatic diols and diamines has been developed to avoid oxidative damage, but lacks repeatable perming capabilities. In this study, a novel thiol–Michael click perming molecule [...] Read more.

Conventional perming relies on oxidative agents that significantly damage hair. The thiol–Michael click perming strategy derived from linear aliphatic diols and diamines has been developed to avoid oxidative damage, but lacks repeatable perming capabilities. In this study, a novel thiol–Michael click perming molecule was proposed for repeatable perming while avoiding oxidative damage. N,N′-bis(maleoyl)-l-cystine (MA2-CySS) was synthesized and characterized through Raman spectroscopy and ¹H NMR with MTT assay demonstrated no cytotoxicity up to 1000 μg/mL. Click reactivity analysis revealed that the reaction reached a plateau after 30 min, with alkaline pH and elevated temperatures significantly enhancing reactivity. MA2-CySS perming achieved efficiency comparable to oxidative perming, exceeding 1300% across three perming cycles. MA2-CySS perming significantly reduced both color change and cuticle damage, as demonstrated by color difference measurements and SEM, while maintaining superior mechanical properties as revealed by tensile property tests. Raman spectroscopy demonstrated that MA2-CySS perming better preserves hair keratin’s secondary structure, maintaining superior α-helix content at 27.50% versus 24.35%, exhibiting higher disulfide bond retention at 85% versus 72%, and showing gauche–gauche–gauche to trans–gauche–trans conformational conversion at 9% versus 6%. This study demonstrates that repeatable perming via thiol–Michael click reaction represents a significant advancement in perming methodology. Full article

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17 pages, 6012 KB

Open AccessArticle

Effects of pH and Temperature on the Structure and Function of Pea Albumin

by Xinxin Li, Guozhi Ji, Bingyu Chen, Wenhui Li, Xiaomin Li, Jie Liu, Zhishen Mu, Ziyuan Wang and Hongzhi Liu

Molecules 2026, 31(2), 381; https://doi.org/10.3390/molecules31020381 - 21 Jan 2026

Viewed by 708

Abstract

Pea albumin is a high-quality plant-based protein with growing relevance in food applications, yet the effects of pH and thermal treatment on its structural and functional properties remain insufficiently understood. This study investigated the effects of environmental factors, namely pH (3, 5, 7, [...] Read more.

Pea albumin is a high-quality plant-based protein with growing relevance in food applications, yet the effects of pH and thermal treatment on its structural and functional properties remain insufficiently understood. This study investigated the effects of environmental factors, namely pH (3, 5, 7, 9) and temperature (40, 60, 80, 100 °C), on the structural behavior and functionality of pea albumin. Structural changes were characterized through particle size, Zeta potential, surface hydrophobicity, and intrinsic fluorescence. Functional properties, including solubility, foaming ability, and emulsifying capacity, were evaluated and compared with untreated controls. Under alkaline conditions (pH 9), stronger electrostatic repulsion led to a 29.5% reduction in particle size, a 76.47% increase in Zeta potential, enhanced protein unfolding, and a 19.06% increase in surface hydrophobicity. At this pH, solubility increased by 24.8%, accompanied by notable improvements in foaming and emulsifying performance. Moderate heating (40, 60 °C) induced partial unfolding, resulting in decreased particle size and enhanced solubility, which further contributed to improved functional behavior. Pearson correlation analysis demonstrated significant associations between structural indicators (particle size, Zeta potential, surface hydrophobicity) and functional properties, highlighting the structure–function relationship of pea albumin. This work provides a comprehensive understanding of environmental factor-induced changes in pea albumin and offers valuable insights for its optimized application in plant-based foods. Full article

(This article belongs to the Special Issue Bioactive Molecules in Foods: From Sources to Functional Applications)

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22 pages, 1209 KB

Open AccessReview

Advances in Integrated Lignin Valorization Pathways for Sustainable Biorefineries

by Mbuyu Germain Ntunka and Shadana Thakor Vallabh

Molecules 2026, 31(2), 380; https://doi.org/10.3390/molecules31020380 - 21 Jan 2026

Viewed by 594

Abstract

Lignin, the most abundant renewable source of aromatic compounds, plays a pivotal role in advancing sustainable biorefineries and reducing dependence on fossil resources. Recent progress in integrated lignin valorization pathways has unlocked opportunities to convert this complex biopolymer into high-value chemicals, materials, and [...] Read more.

Lignin, the most abundant renewable source of aromatic compounds, plays a pivotal role in advancing sustainable biorefineries and reducing dependence on fossil resources. Recent progress in integrated lignin valorization pathways has unlocked opportunities to convert this complex biopolymer into high-value chemicals, materials, and energy carriers, despite its structural heterogeneity and recalcitrance posing major challenges. This review highlights the significant advancements in depolymerization strategies, including catalytic, oxidative, and biological approaches, which are reinforced by innovations in catalyst design and reaction engineering that enhance selectivity and efficiency. It also discusses emerging technologies, such as hybrid chemo-enzymatic systems, solvent fractionation, and continuous-flow reactors, for their potential to improve scalability and sustainability. Furthermore, this review examines the integration of lignin valorization with upstream pretreatment and downstream recovery, emphasizing process intensification, co-product synergy, and techno-economic optimization to achieve commercial viability. Despite these developments, critical gaps remain in understanding the molecular complexity of lignin, developing universally applicable catalytic systems, and optimizing economic and environmental performance. To guide future research, it poses two key questions: how to design catalysts for selective depolymerization across diverse lignin sources, and how to configure biorefineries for maximum lignin utilization while ensuring sustainability? Addressing these challenges will be essential for lignin’s role in next-generation biorefineries and a circular bioeconomy. Full article

(This article belongs to the Special Issue Lignin Valorization in Biorefineries)

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17 pages, 1467 KB

Open AccessArticle

Integrated Biomimetic 2D-LC and Permeapad^® Assay for Profiling the Transdermal Diffusion of Pharmaceutical Compounds

by Ilaria Neri, Craig Stevens, Giacomo Russo and Lucia Grumetto

Molecules 2026, 31(2), 379; https://doi.org/10.3390/molecules31020379 - 21 Jan 2026

Viewed by 366

Abstract

A comprehensive two-dimensional liquid chromatography platform (LC × LC) was developed and validated for dermal permeability studies. In this implementation, the two separation dimensions were applied to mimic the layered structure of human skin: a ceramide-like stationary phase in the first dimension ( [...] Read more.

A comprehensive two-dimensional liquid chromatography platform (LC × LC) was developed and validated for dermal permeability studies. In this implementation, the two separation dimensions were applied to mimic the layered structure of human skin: a ceramide-like stationary phase in the first dimension (¹D) to simulate the lipid-rich epidermis, and an immobilized artificial membrane (IAM) phase in the second (²D) to emulate the dermis. Experimental conditions were optimised to reflect the microenvironment of the in vivo skin. For validation purposes, 43 pharmaceutical and cosmetic compounds whose transdermal permeability coefficients (log K_p) were known from the scientific literature were selected as model solutes. A good degree of separation was achieved across the whole dataset, and affinity profiles correlated with transdermal passage properties, suggesting that retention within specific chromatographic ranges may be predictive of skin permeation. To complement this approach, mass diffusion measurements were also conducted using Permeapad^® 96-well plates and LC was performed on a narrow bore column in MS-friendly conditions. These log K_p values were compared against both in vivo and chromatographic retention data. The combined use of these techniques offers a strategic framework for profiling new chemical entities for their dermal absorption in a manner that is both ethically compliant and eco-sustainable. Full article

(This article belongs to the Special Issue Recent Developments in Chromatographic Applications in Medicine)

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23 pages, 7078 KB

Open AccessReview

Progress on Suzuki–Miyaura Cross-Coupling Reactions Promoted by Palladium–Lanthanide Coordination Polymers as Catalytic Systems

by Fu Ding, Ileana Dragutan, Lixin You, Yaguang Sun and Valerian Dragutan

Molecules 2026, 31(2), 378; https://doi.org/10.3390/molecules31020378 - 21 Jan 2026

Viewed by 752

Abstract

Lanthanide coordination polymers have been developed at a fast rate during the past two decades due to their appealing applications in the modern field of materials science and emerging technologies like luminescence, magnetism, sensing, gas adsorption, and catalysis. The role of lanthanides in [...] Read more.

Lanthanide coordination polymers have been developed at a fast rate during the past two decades due to their appealing applications in the modern field of materials science and emerging technologies like luminescence, magnetism, sensing, gas adsorption, and catalysis. The role of lanthanides in imparting specific properties to the coordination polymers has been fully documented in extensive studies carried out by numerous research groups. It has been shown that because lanthanide(III) ions possess a variable coordination number, they readily build two-dimensional and three-dimensional architectures with definite channels, permanent pores, and distinct surface areas. Due to their strong oxophilic propensity and hard Lewis acid character, lanthanides favor the construction of stable coordination polymers and MOF configurations by strongly binding the coordinating groups of the organic linkers. Associated with palladium complexes, the lanthanide ions provide synergistic effects with Lewis acid sites, beneficial to the catalytic activity. These attractive characteristics of lanthanides enabled them to be fruitfully applied in Pd-Ln coordination polymers with catalytic properties. This review covers an array of Pd-Ln coordination polymers applied as heterogeneous catalysts in Suzuki–Miyaura C(sp²)-C(sp²) cross-coupling reactions. The activity and chemoselectivity of Pd(II) ions and Pd nanoparticles associated in coordination polymers with different lanthanides from a selected array of rare earth elements (Eu, Sm, Eu, Gd, Pr, Nd, Ce, La, or Tb) is discussed. High yields (>99%) are attained under optimized reaction conditions. The specific role of lanthanides and organic ligands in creating sustainable and recyclable heterogeneous Pd catalysts is evidenced. Mechanistic aspects of the C(sp²)-C(sp²) cross-coupling reactions are considered. The synergistic interaction between lanthanides and palladium as well as with the organic ligands is highlighted. Full article

(This article belongs to the Special Issue Cross-Coupling Strategies for the Synthesis of Functionalized Organic Compounds)

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22 pages, 1381 KB

Open AccessArticle

Impact of the Addition of Disaccharides on the Encapsulation of Chokeberry Polyphenols on Rice and Pea Proteins

by Mirela Kopjar, Ivana Buljeta, Dubravko Pichler, Josipa Krezić, Nela Nedić Tiban and Anita Pichler

Molecules 2026, 31(2), 377; https://doi.org/10.3390/molecules31020377 - 21 Jan 2026

Viewed by 333

Abstract

Promising approach for the expansion of the functional food sector is combining various ingredients with potential health benefits. The aim of this study was to create protein aggregates by freeze-drying encapsulation. Rice or pea proteins were used as carriers for encapsulation of chokeberry [...] Read more.

Promising approach for the expansion of the functional food sector is combining various ingredients with potential health benefits. The aim of this study was to create protein aggregates by freeze-drying encapsulation. Rice or pea proteins were used as carriers for encapsulation of chokeberry juice polyphenols. Additionally, disaccharides (sucrose and trehalose) were added to explore possible enhancement of encapsulation of polyphenols. Two methods were employed for complexation of ingredients prior to freeze-drying: one based on complexation of all ingredients at the same time and the other on complexation first of proteins with disaccharides and then with chokeberry juice. All parameters affected the binding of polyphenols on proteins. Total polyphenols, proanthocyanidins, individual polyphenols, and antioxidant potentials of created protein aggregates were determined. When rice protein was the main carrier, the addition of disaccharides caused a decrease in total polyphenols and proanthocyanindins contents (22.41–24.01 mg GAE/g and 6.36–7.28 mg PB2E/g, respectively) in comparison to aggregates without their addition (28.03 mg GAE/g and 8.57 mg PB2E/g, respectively). In the case of pea proteins, a different trend was observed. Aggregates without disaccharide addition had a lower amount of total polyphenols and proanthocyanindins (21.25 mg GAE/g and 5.56 mg PB2E/g, respectively) than those with disaccharide addition (21.42–26.44 mg GAE/g and 6.37–9.45 mg PB2E/g, respectively). Interactions between compounds were proven through IR spectra, and they included changes in amid structures, as well as hydrogen bonds and hydrophobic interactions. Such formulated plant-based protein aggregates can be used in the food industry for the enrichment of foods with polyphenols, incensement of antioxidant potential, and prolonging stability of products. Full article

(This article belongs to the Special Issue Food Chemistry and Bioactive Compounds in Relation to Health, 2nd Edition)

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24 pages, 3361 KB

Open AccessArticle

Nitroxide Hormesis in Yeast: 4-Hydroxy-TEMPO Modulates Aging, and Cell Cycle

by Mateusz Mołoń, Patrycja Kielar, Eliza Molestak, Agnieszka Mołoń, Ewelina Kuna, Marek Biesiadecki, Przemysław Grela, Alan González-Ibarra and Sabina Galiniak

Molecules 2026, 31(2), 376; https://doi.org/10.3390/molecules31020376 - 21 Jan 2026

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Abstract

4-hydroxy-TEMPO is a water-soluble nitroxide radical with potent antioxidant and redox-modulating properties. Its small molecular weight and membrane permeability enable it to act as a superoxide dismutase mimetic, efficiently scavenging reactive oxygen species and mitigating oxidative damage. In this study, we investigated the [...] Read more.

4-hydroxy-TEMPO is a water-soluble nitroxide radical with potent antioxidant and redox-modulating properties. Its small molecular weight and membrane permeability enable it to act as a superoxide dismutase mimetic, efficiently scavenging reactive oxygen species and mitigating oxidative damage. In this study, we investigated the physiological and transcriptomic effects of 4-hydroxy-TEMPO in Saccharomyces cerevisiae, using wild-type and mutant strains deficient in key redox and DNA repair pathways (sod1Δ, sod2Δ, yap1Δ, rad52Δ). RNA-Seq analysis revealed widespread transcriptional reprogramming. Treatment with 4-hydroxy-TEMPO impaired cell growth, induced accumulation of cells with 1C (G1 phase) DNA content, and modulated chronological aging in a strain-dependent manner. Notably, low concentrations delayed aging in wild-type, yap1Δ, and rad52Δ strains, while accelerating it in sod1Δ mutants, consistent with a hormetic response. Unlike TEMPO, 4-hydroxy-TEMPO exhibited markedly reduced translational toxicity, preserved polysome structure at high doses, and triggered a non-canonical, redox-dependent transcriptional program characterized by induction of stress-response genes together with unexpected up-regulation of multiple ribosomal protein genes. This was accompanied by a biphasic, genotype-specific hormetic response and a measurable genoprotective effect. RT-qPCR confirmed key transcriptional changes, linking transcriptome remodeling to functional outcomes. Full article

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13 pages, 2455 KB

Open AccessArticle

Structural Characteristics and Direct Liquefaction Performance of Macerals in Yili Coal from Xinjiang

by Yongpan Wang, Xiaohui Li, Lang Liu, Xiaodong Zhou, Ting Liu, Guangjun Li, Jingxian Han and Yourlani Abudurgman

Molecules 2026, 31(2), 375; https://doi.org/10.3390/molecules31020375 - 21 Jan 2026

Viewed by 366

Abstract

Effectively separating and utilizing macerals based on their properties is crucial for the efficient and high-value utilization of coal. This study enhances the traditional screening method by employing primary and stepwise crushing techniques to separate Yili coal (YLC) into inertinite-rich (YLI) and vitrinite-rich [...] Read more.

Effectively separating and utilizing macerals based on their properties is crucial for the efficient and high-value utilization of coal. This study enhances the traditional screening method by employing primary and stepwise crushing techniques to separate Yili coal (YLC) into inertinite-rich (YLI) and vitrinite-rich (YLV) concentrates. The structural characteristics and direct coal liquefaction (DCL) performance of YLC, YLV and YLI are subsequently studied. The results indicate that YLV exhibits the highest yield of oil, asphaltene and gas, a finding closely linked to its elevated content of highly active functional groups and its long aliphatic and bridge chains. Furthermore, the liquefaction oil from YLV contains the highest content of alkanes and phenols, which is attributed to its high content of aliphatic hydrocarbons and phenolic hydroxyl groups. In contrast, YLI exhibits the lowest product yield relative to YLC and YLV, with the highest contents of aromatics, esters, and ketones in its oil, due to its high contents of aromatic and carbonyl carbon. The separation, structural characteristics and DCL studies of macerals from Yili coal offer valuable insights for the efficient separation and utilization of macerals. Full article

(This article belongs to the Section Molecular Structure)

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3 pages, 148 KB

Open AccessEditorial

Natural Products Chemistry: Advances in Synthetic, Analytical and Bioactivity Studies, Volume II

by Giovanni Ribaudo

Molecules 2026, 31(2), 374; https://doi.org/10.3390/molecules31020374 - 20 Jan 2026

Viewed by 483

Abstract

The idea of collecting novel contributions relating to the chemistry of natural compounds in this Special Issue stemmed from the success of the first edition of the collection entitled “Natural Products Chemistry: Advances in Synthetic, Analytical and Bioactivity Studies”, which was published in [...] Read more.

The idea of collecting novel contributions relating to the chemistry of natural compounds in this Special Issue stemmed from the success of the first edition of the collection entitled “Natural Products Chemistry: Advances in Synthetic, Analytical and Bioactivity Studies”, which was published in Molecules in 2023 [...] Full article

(This article belongs to the Special Issue Natural Products Chemistry: Advances in Synthetic, Analytical and Bioactivity Studies, Volume II)

11 pages, 1142 KB

Open AccessArticle

Design and Characterization of a New Phenoxypyridine–Bipyridine-Based Tetradentate Pt(II) Complex Toward Stable Blue Phosphorescent Emitters

by Da-Gyung Lim, Ju-Hee Lim, Chan Hee Ryu, Kang Mun Lee and Youngjin Kang

Molecules 2026, 31(2), 373; https://doi.org/10.3390/molecules31020373 - 20 Jan 2026

Viewed by 529

Abstract

Although various phosphorescent organic light-emitting diodes (PhOLEDs) have been developed, their lifetimes remain shorter than those of fluorescent OLEDs. In this study, a novel Pt(II) complex featuring a tetradentate ligand composed of bipyridine and phenoxypyridine, referred to as LL-O, was synthesized and [...] Read more.

Although various phosphorescent organic light-emitting diodes (PhOLEDs) have been developed, their lifetimes remain shorter than those of fluorescent OLEDs. In this study, a novel Pt(II) complex featuring a tetradentate ligand composed of bipyridine and phenoxypyridine, referred to as LL-O, was synthesized and fully characterized to evaluate its potential as a dopant for PhOLEDs. Geometry-optimized calculations indicate that LL-O adopts a distorted square–planar structure around the Pt(II) center. The complex displays bluish-green emission with maxima at 490 and 518 nm. However, it exhibits a low photoluminescence quantum yield (4%), primarily due to a dominant non-radiative decay rate that surpasses the radiative decay rate. Natural transition orbital analysis reveals that the emission of LL-O originates from a combination of triplet ligand-centered (³LC), triplet ligand-to-ligand charge-transfer (³LL′CT), and triplet metal-to-ligand charge-transfer (³MLCT) transitions. This compound also demonstrates high thermal stability (decomposition temperature > 340 °C) and an appropriate HOMO energy level (−5.58 eV), making it suitable for use as a dopant in versatile PhOLEDs. Full article

(This article belongs to the Special Issue Metal Complexes for Optical and Electronics Applications)

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12 pages, 1583 KB

Open AccessArticle

Interaction of Lysozyme with Sulfated β-Cyclodextrin: Dissecting Salt and Hydration Contributions

by Jacek J. Walkowiak

Molecules 2026, 31(2), 372; https://doi.org/10.3390/molecules31020372 - 20 Jan 2026

Viewed by 395

Abstract

This article investigates the thermodynamic driving force of the interaction between lysozyme (Lys) and sulfated β-cyclodextrin (β-CDS), with a particular emphasis on the elusive role of hydration during polyelectrolyte–protein binding. Using isothermal titration calorimetry (ITC), the binding affinity was quantified across varying temperatures [...] Read more.

This article investigates the thermodynamic driving force of the interaction between lysozyme (Lys) and sulfated β-cyclodextrin (β-CDS), with a particular emphasis on the elusive role of hydration during polyelectrolyte–protein binding. Using isothermal titration calorimetry (ITC), the binding affinity was quantified across varying temperatures and salt concentrations, employing a recently developed thermodynamic framework that explicitly separates the contributions from counterion release and hydration effects. The study reveals that while counterion release is minimal in the Lys/β-CDS system, hydration effects become a dominant factor influencing the binding free energy ΔG_b, especially as experimental temperature deviates from the characteristic temperature T₀. It demonstrates that hydration contributions can substantially weaken binding at increased salt concentration c_s. The high characteristic temperature T₀ and the salt-dependent heat capacity change indicate a complex interplay of water structure and ion association—significantly departing from commonly linear interpretations of ΔG_b vs. log c_s based solely on counterion release effects. This work advances the understanding of polyelectrolyte–protein interactions by providing the first direct quantification of the hydration effect in such complexes and may have an impact on the rational design of biomolecular assemblies and therapeutic carriers. Full article

(This article belongs to the Special Issue Supramolecular Host/Guest Compounds and Their Prospects for Multifunctional Materials)

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17 pages, 980 KB

Open AccessArticle

Dose-Dependent Effects of Pear (Pyrus communis L.) Juice on Kombucha Polyphenols, Antioxidant Capacity, and Enzyme Inhibition

by Agata Kuraj and Joanna Kolniak-Ostek

Molecules 2026, 31(2), 371; https://doi.org/10.3390/molecules31020371 - 20 Jan 2026

Cited by 1 | Viewed by 433

Abstract

This study investigated the dose-dependent impact of pear juice supplementation on the chemical composition, phenolic profile, and biological activity of kombucha during 14 days of fermentation. Four formulations (0–75% pear juice) were evaluated for changes in (poly)phenols, organic acids, antioxidant capacity, and enzyme [...] Read more.

This study investigated the dose-dependent impact of pear juice supplementation on the chemical composition, phenolic profile, and biological activity of kombucha during 14 days of fermentation. Four formulations (0–75% pear juice) were evaluated for changes in (poly)phenols, organic acids, antioxidant capacity, and enzyme inhibition. UPLC-QToF-MS analysis demonstrated substantial remodeling of the phenolic profile in pear-enriched beverages, with marked increases in chlorogenic acid, arbutin, and flavonols. The total phenolic content increased proportionally with juice addition, reaching its highest level in the 75% juice formulation. Fermentation enhanced the antioxidant potential, with FRAP values more than doubling relative to the control. Pear supplementation also enhanced the inhibitory activity of key metabolic and neuroactive enzymes, including α-glucosidase, acetylcholinesterase, and butyrylcholinesterase. Principal component analysis linked phenolic enrichment to improved functional properties, highlighting the biochemical contribution of fruit-derived substrates to fermentation dynamics. Overall, the results demonstrate that pear juice acts as an effective bioactive modulator of kombucha fermentation, promoting the release, transformation, and accumulation of phenolic compounds and enhancing the antioxidant and enzyme-inhibitory potential of the beverage. These findings provide mechanistic insights into fruit-tea co-fermentation and support the development of phenolic-rich fermented beverages with improved nutritional quality and health benefits. Full article

(This article belongs to the Special Issue Potential of Natural Products as Drug Leads Possessing Antioxidant, Antiaging and Anticancer Properties)

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14 pages, 3174 KB

Open AccessArticle

Fragmentation Resilience Energy Mass Spectrometry (FREMS): Methods Validation and Compound Differentiation

by Alexander Yevdokimov, Kevin Colizza, James L. Smith and Jimmie C. Oxley

Molecules 2026, 31(2), 370; https://doi.org/10.3390/molecules31020370 - 20 Jan 2026

Viewed by 318

Abstract

Fragmentation Resilience Energy Mass Spectrometry (FREMS) builds on the field of energy-resolved mass spectrometry and previously used methods, e.g., Survival Yield. It exploits breakdown energies at near “continuous” ramp (0.2% NCE increments) to offer higher resolution and a reliable method for compound differentiation, [...] Read more.

Fragmentation Resilience Energy Mass Spectrometry (FREMS) builds on the field of energy-resolved mass spectrometry and previously used methods, e.g., Survival Yield. It exploits breakdown energies at near “continuous” ramp (0.2% NCE increments) to offer higher resolution and a reliable method for compound differentiation, contaminant identification and structural elucidation. Implementation of FREMS involves acquiring ion breakdown/formation curves as collision energy is incrementally increased. These curves themselves can be analyzed by several means to give a single metric—Fragmentation Resilience (FR₅₀). This value has been shown to be experimentally interchangeable with the modified-Survival Yield (m-SY₅₀) and the Cross-Intersect (C-I). A full panel of testing on an LTQ-Orbitrap revealed that breakdown energies depend only on three controllable parameters—number of ions inside the ion trap, Maximum Inject time and Activation Time. A fairly linear relationship (R² > 0.95) with proposed FR₅₀, m-SY₅₀ and C-I metrics provides reliable adjustment mechanisms for these variables via calibrations. Consequently, this technique can be applied to ions produced by any atmospheric pressure ionization processes and treated as exclusively in vacuo experiments. Applications of FREMS to 4-chlorobenzylpyridinium ion revealed that under collisional activated dissociation (CAD) conditions, the rate of decomposition of precursor ion is equivalent to the rate of formation of its fragments, i.e., normalized breakdown and formation curves intersect at inflection points. Full article

(This article belongs to the Special Issue Advances in the Mass Spectrometry of Chemical and Biological Samples)

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17 pages, 2190 KB

Open AccessArticle

New Strategy Based on Click Reaction for Preparation of 3-Acyl-4-hydroxycoumarin-Modified Silica as a Perspective Material for the Separation of Rare Earth Elements

by Dzhamilya N. Konshina, Ekaterina S. Spesivaya, Ida A. Lupanova, Anton S. Mazur and Valery V. Konshin

Molecules 2026, 31(2), 369; https://doi.org/10.3390/molecules31020369 - 20 Jan 2026

Viewed by 391

Abstract

The separation of rare earth elements (REEs) with similar chemical properties remains a relevant challenge today, most often addressed using liquid–liquid and solid-phase extraction with various chelating agents. Excellent complexing agents for REEs are 1,3-diketones and their analogs. We have for the first [...] Read more.

The separation of rare earth elements (REEs) with similar chemical properties remains a relevant challenge today, most often addressed using liquid–liquid and solid-phase extraction with various chelating agents. Excellent complexing agents for REEs are 1,3-diketones and their analogs. We have for the first time proposed a method for preparing a material consisting of a covalently immobilized 3-acyl-4-hydroxycoumarin ligand on silica. For its synthesis, we employed a strategy based on the “click” reaction of 3-azidopropyl silica with a propargyl-containing coumarin–chalcone conjugate—this approach is the most tolerant and does not affect the coordinationally active fragment of the ligand. The material was characterized by thermal analysis, IR spectroscopy, and ¹³C NMR. The potential of the synthesized material for REE preconcentration was demonstrated at pH 5–5.5: high extraction efficiency for Gd(III), Dy(III), Er(III), Eu(III), Sm(III), and Yb(III) was observed, with fast adsorption kinetics (30 min) and extraction degrees of ~98%. Under unified conditions of static and dynamic extraction for Gd(III), Dy(III), Er(III), Eu(III), Sm(III), and Yb(III), affinity series toward the surface were obtained as a function of the distribution coefficient. It was shown that 10-fold molar excesses of Fe(III), Al(III), Cu(II), Ni(II), and Co(II) allow retention of more than 95% extraction for Dy(III) and Er(III). After adsorption of Dy(III) and Er(III), shifts in the carbonyl group absorption bands are visible in the IR spectra of the material, indicating a chelating mechanism of sorption. Additional studies are required for implementation in analytical and preparative REE separation schemes; however, preliminary data show that the material is a highly active adsorbent. Full article

(This article belongs to the Section Materials Chemistry)

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16 pages, 6138 KB

Open AccessArticle

Influence of Phlai (Zingiber montanum) and Njui (Bombax ceiba) Extracts in Bull Semen Extender on Antioxidant Activity and Sperm Quality

by Jiraporn Laoung-on, Nopparuj Outaitaveep, Jakree Jitjumnong, Sakaewan Ounjaijean and Kongsak Boonyapranai

Molecules 2026, 31(2), 368; https://doi.org/10.3390/molecules31020368 - 20 Jan 2026

Viewed by 628

Abstract

Infertility represents a significant global health issue, and the use of antioxidants in sperm preservation techniques provides an effective strategy to improve sperm quality. This study aims to examine the phytochemical components of Phlai and Njui extracts and their antioxidant effects on enhancing [...] Read more.

Infertility represents a significant global health issue, and the use of antioxidants in sperm preservation techniques provides an effective strategy to improve sperm quality. This study aims to examine the phytochemical components of Phlai and Njui extracts and their antioxidant effects on enhancing the motility of fresh bull semen. Among the extracts, Njui contained the highest levels of total phenolics, total tannins, and lycopene contents along with the strongest DPPH, ABTS, and AOPP inhibition. Phlai contained the highest levels of total flavonoids. Njui and combined extracts showed the strongest AGE inhibition. The motility of sperm in the semen extender supplemented with Phlai, Njui, and their combination exhibited greater total motility, particularly progressive motility, compared to sperm in the normal extender after 48–72 h. Furthermore, there was a reduced generation of ROS compared to sperm in the normal extender and with vitamin E acetate supplementation after 24–72 h. In conclusion, Phlai and Njui extracts, plentiful in bioactive chemicals, showed significant antioxidant activity and enhanced sperm motility by neutralizing free radicals and strengthening antioxidant defenses. The findings indicate that Phlai and Njui, especially in combination, provide advantages for sperm preservation. Full article

(This article belongs to the Special Issue Bioactive Compounds in Plants: Extraction and Application)

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38 pages, 2596 KB

Open AccessReview

Mulberry Leaf-Derived Bioactive Constituents on Diabetes: Structure, Extraction, Quality Analysis, and Hypoglycemic Mechanisms

by Siyue Zhou, Yidong Xu, Yehao Lin, Junyu Liu, Min Zhang, Joseph Buhagiar and Haixia Chen

Molecules 2026, 31(2), 367; https://doi.org/10.3390/molecules31020367 - 20 Jan 2026

Viewed by 997

Abstract

(1) Background: Diabetes mellitus is a chronic metabolic disease with a rising global prevalence. Mulberry leaf (ML), a traditional medicinal and edible plant, possesses notable hypoglycemic effects and has a long history of usage. This review aims to systematically consolidate the research progress [...] Read more.

(1) Background: Diabetes mellitus is a chronic metabolic disease with a rising global prevalence. Mulberry leaf (ML), a traditional medicinal and edible plant, possesses notable hypoglycemic effects and has a long history of usage. This review aims to systematically consolidate the research progress on the hypoglycemic constituents derived from ML, including their chemical structure, extraction methods, quality analysis techniques, and hypoglycemic mechanisms. (2) Methods: Adhering to the Preferred Reporting Items for Systematic Reviews (PRISMA 2020) guidelines, a comprehensive literature search was conducted using Web of Science and PubMed databases to find relevant studies published between 2015 and 2025. (3) Results: This review evaluates both conventional and modern techniques such as water extraction, ultrasound-assisted extraction (UAE), microwave-assisted extraction (MAE), and enzyme-assisted extraction (EAE), highlighting their advantages and limitations when applied on ML. Additionally, this review examines the analytical techniques applied in the quality control of ML and its constituents. This is complemented by a summary of hypoglycemic mechanisms, focusing on the inhibition of oxidative stress, amelioration of insulin resistance, regulation of related enzyme activity, and modulation of gut microbiota. (4) Conclusions: ML demonstrates considerable potential for treating diabetes. However, further studies are needed for new drug discovery based on new ML-derived bioactive constituents, highly efficient extraction methods, quality analysis techniques, and underlying mechanisms. Full article

(This article belongs to the Special Issue Extraction and Analysis of Natural Products in Food—3rd Edition)

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23 pages, 11750 KB

Open AccessArticle

Computational Identification of Blood–Brain Barrier-Permeant Microbiome Metabolites with Binding Affinity to Neurotransmitter Receptors in Neurodevelopmental Disorders

by Ricardo E. Buendia-Corona, María Fernanda Velasco Dey, Lisset Valencia Robles, Hannia Josselín Hernández-Biviano, Cristina Hermosillo-Abundis and Lucila Isabel Castro-Pastrana

Molecules 2026, 31(2), 366; https://doi.org/10.3390/molecules31020366 - 20 Jan 2026

Viewed by 815

Abstract

The gut microbiome produces thousands of metabolites with potential to modulate central nervous system function through peripheral or direct neural mechanisms. Tourette syndrome, attention-deficit/hyperactivity disorder, and autism spectrum disorder exhibit shared neurotransmitter dysregulation and microbiome alterations, yet mechanistic links between microbial metabolites and [...] Read more.

The gut microbiome produces thousands of metabolites with potential to modulate central nervous system function through peripheral or direct neural mechanisms. Tourette syndrome, attention-deficit/hyperactivity disorder, and autism spectrum disorder exhibit shared neurotransmitter dysregulation and microbiome alterations, yet mechanistic links between microbial metabolites and receptor-mediated neuromodulation remain unclear. We screened 27,642 microbiome SMILES metabolites for blood–brain barrier permeability using rule-based SwissADME classification and a PyTorch 2.0 neural network trained on 7807 experimental compounds (test accuracy 86.2%, AUC 0.912). SwissADME identified 1696 BBB-crossing metabolites following Lipinski’s criteria, while PyTorch classified 2484 metabolites with expanded physicochemical diversity. Following 3D conformational optimization (from SMILES) and curation based on ≤32 rotatable bonds, molecular docking was performed against five neurotransmitter receptors representing ionotropic (GABRA2, GRIA2, GRIN2B) and metabotropic (DRD4, HTR1A) receptor classes. The top 50 ligands across five receptors demonstrated method-specific BBB classification (44% SwissADME-only, 44% PyTorch-only, 12% overlap), validating complementary prediction approaches. Fungal metabolites from Ascomycota dominated high-affinity top ligands (66%) and menaquinone MK-7 showed broad phylogenetic conservation (71.4% of phylum). Our results establish detailed receptor–metabolite interaction maps, with fungal metabolites dominating high-affinity ligands, challenging the prevailing bacterial focus of the microbiome and providing a foundation for precision medicine and a framework for developing microbiome-targeted therapeutics to address clinical needs in neurodevelopmental disorders. Full article

(This article belongs to the Special Issue Molecular Docking in Drug Discovery, 2nd Edition)

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20 pages, 1685 KB

Open AccessArticle

Nutritional and Antioxidant Profile of Brown Eragrostis tef (Zucc.) Trotter Flour in Blends with Glycine max (L.) Merr. Flour

by Shewangzaw Addisu Mekuria, Kamil Czwartkowski and Joanna Harasym

Molecules 2026, 31(2), 365; https://doi.org/10.3390/molecules31020365 - 20 Jan 2026

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Abstract

The still-growing demand for nutritious gluten-free products necessitates the development of a composite flour that addresses the nutritional deficiencies common in conventional gluten-free formulations. This study aimed to comprehensively characterize brown teff (Eragrostis tef (Zucc.) Trotter) and soybean (Glycine max (L.) [...] Read more.

The still-growing demand for nutritious gluten-free products necessitates the development of a composite flour that addresses the nutritional deficiencies common in conventional gluten-free formulations. This study aimed to comprehensively characterize brown teff (Eragrostis tef (Zucc.) Trotter) and soybean (Glycine max (L.) Merr.) composite flours at 0%, 10%, 20%, 30%, and 40% soybean inclusion levels (w/w) to establish evidence-based formulation guidelines for future products. Proximate composition, antioxidant properties (total polyphenol content—TPC, antioxidant capacity vs. 2,2-diphenyl-1-picrylhydrazyl radical—DPPH and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid radical—ABTS, ferric reducing antioxidant power—FRAP), particle size distribution, pasting properties, color characteristics, and molecular fingerprints (Fourier transform infrared spectroscopy—FTIR) were evaluated. A principal component analysis (PCA) was employed to identify compositional–functional relationships. Soybean inclusion significantly enhanced protein content from 9.93% (pure teff) to 23.07% (60:40 blend, dry matter), fat from 2.14% to 10.47%, and fiber from 3.43% to 6.72%. The antioxidant capacity increased proportionally with soybean content, with a 40% inclusion yielding FRAP values of 5.19 mg FeSO₄/g DM and TPC of 3.44 mg GAE/g DM. However, pasting viscosity decreased notably from 12,198.00 mPa·s (pure teff) to 129.00 mPa·s (60:40 blend), indicating a reduced gel-forming capacity caused by soybean addition. PCA revealed that nutritional composition (PC1: 70.6% variance) and pasting properties (PC2: 21.0% variance) vary independently, suggesting non-additive functional behavior in blends. Brown teff–soybean blends at a 20–30% soybean inclusion optimize the balance between protein enhancement, antioxidant preservation, and the maintenance of functional properties suitable for traditional applications, providing a nutritionally superior alternative for gluten-free product development. Full article

(This article belongs to the Special Issue Plant-Based Food Science: Chemical Composition and Biological Activity—2nd Edition)

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17 pages, 5589 KB

Open AccessReview

Construction and Advanced Utilization of Self-Assembled and Scale-Down Chitin Nanofibers for Polymer Composite Design

by Masayasu Totani and Jun-ichi Kadokawa

Molecules 2026, 31(2), 364; https://doi.org/10.3390/molecules31020364 - 20 Jan 2026

Viewed by 579

Abstract

This review provides a comprehensive overview of recent progress in chitin-based nanomaterials and their composite engineering. Particular focus is placed on techniques for constructing self-assembled chitin nanofibers (ChNFs) with tightly bundled fibrillar structures, as well as strategies for fabricating composites in which the [...] Read more.

This review provides a comprehensive overview of recent progress in chitin-based nanomaterials and their composite engineering. Particular focus is placed on techniques for constructing self-assembled chitin nanofibers (ChNFs) with tightly bundled fibrillar structures, as well as strategies for fabricating composites in which the ChNFs serve as reinforcing components, combined with natural polymeric matrices. In addition, high-crystalline scaled-down (SD-)ChNFs were fabricated through partial deacetylation of the ChNFs, followed by electrostatic repulsive disassembly of the abovementioned bundled fibrils in aqueous acetic acid, which were further used to reinforce composites comprising the other polysaccharides. Mixing the SD-ChNFs with low-crystalline chitin substrates further enabled the fabrication of all-chitin composites (AChCs) that exploit crystallinity contrast to achieve enhanced tensile strength. Moreover, the AChC films exhibited high cell-adhesive properties and promoted the formation of three-dimensional cell-networks, highlighting their potential for biomedical applications. Full article

(This article belongs to the Special Issue Polymeric Systems Loaded with Natural Bioactive Compounds, 2nd Edition)

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28 pages, 7303 KB

Open AccessArticle

Influence of Filler in the Form of Waste Wood Flour and Microcellulose on the Mechanical, Thermal, and Morphological Characteristics of Hierarchical Epoxy Composites

by Anna Sienkiewicz and Piotr Czub

Molecules 2026, 31(2), 363; https://doi.org/10.3390/molecules31020363 - 20 Jan 2026

Viewed by 530

Abstract

In response to growing interest in green additives derived from natural raw materials or post-production waste of natural origin, epoxy compositions containing the additive in the form of waste wood flour and microcellulose were prepared. The research involved the chemical modification of the [...] Read more.

In response to growing interest in green additives derived from natural raw materials or post-production waste of natural origin, epoxy compositions containing the additive in the form of waste wood flour and microcellulose were prepared. The research involved the chemical modification of the additive through a two-stage silanization process using 3-aminopropyltriethoxysilane. Followed by filler’s characterization using Fourier Transformed Infrared Spectroscopy (FT-IR) to analyze the modification in chemical structure, Wide Angle X-Ray Diffraction (WAXD) to detect differences in crystal structure, and Scanning Electron Microscopy (SEM) to observe morphological changes. Next, waste oak flour (WF) and microcrystalline cellulose (MCC) were used in unmodified and silanized form (sil-WF and sil-MCC, respectively) to prepare epoxy composites, followed by testing their influence on the mechanical (hardness, tensile strength, flexural strength, compressive strength, and impact strength), thermal, and morphological characteristics of epoxy composites based on Epidian 6. Comparing the effect of modification on the properties of the analyzed additives, it was found that silanization had a larger impact on increasing the interaction of the waste wood flour with the epoxy matrix than silanization of MCC due to a lesser tendency of the sil-WF than the sil-MCC to agglomerate. An enhanced interaction of sil-WF with the polymer resulted in improved mechanical properties. Composite EP/sil-WF (cured epoxy composite based on low-molecular-weight epoxy resin Epidian 6 filled with 5 wt.% of silanized wood flour) was characterized by improved flexural (61.97 MPa) and compressive properties (69.1 MPa) compared to both EP/WF (cured epoxy composite based on low-molecular-weight epoxy resin Epidian 6 filled with 5 wt.% of unmodified wood flour) (42.39 MPa and 61.0 MPa) and the unfilled reference composition (54.55 MPa and 67.4 MPa, respectively). Moreover, compositions containing a cellulosic additive were characterized by better impact properties than the reference composition. Full article

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