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Molecules, Volume 31, Issue 4 (February-2 2026) – 175 articles

Cover Story (view full-size image): Nature-inspired enzymatic cascades are reshaping sustainable organic synthesis by translating the spatial and temporal organization of metabolism into integrated catalytic platforms. By minimizing intermediate isolation and maximizing chemo-, regio- and stereoselectivity, these systems offer efficient alternatives to conventional multistep routes. Advanced immobilization on renewable supports enhances stability and recyclability, while hybrid integration with photocatalysis and electrochemistry expands reactivity beyond biological limits. Combined with bioinformatics and AI-driven pathway design, enzymatic cascades emerge as key technologies for renewable feedstock valorization and the synthesis of high-value fine chemicals. View this paper
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22 pages, 8511 KB  
Article
Scaffold Hopping-Guided Design of Novel PIM-1 Inhibitors with Anticancer Activities
by Yabing Xin, Qian Wu, Yitong Gao, Can Xiao, Qidong You, Zhengyu Jiang and Mengchen Lu
Molecules 2026, 31(4), 753; https://doi.org/10.3390/molecules31040753 - 23 Feb 2026
Viewed by 661
Abstract
PIM kinases, as members of the serine/threonine kinase family, regulate key cellular processes such as proliferation, apoptosis, and metabolism by phosphorylating multiple substrates, making them important therapeutic targets for cancer treatment. In this study, we reported a series of structurally novel PIM-1 kinase [...] Read more.
PIM kinases, as members of the serine/threonine kinase family, regulate key cellular processes such as proliferation, apoptosis, and metabolism by phosphorylating multiple substrates, making them important therapeutic targets for cancer treatment. In this study, we reported a series of structurally novel PIM-1 kinase inhibitors based on a scaffold-hopping strategy. After multiple rounds of structural optimization, the highly active compound C2 was obtained, exhibiting an IC50 of 33.02 ± 1.31 nM against PIM-1 kinase. Molecular docking results revealed that compound C2 stably bound to the hydrophobic cavity of the PIM-1 protein and formed hydrogen bond interactions with polar residues in the hinge region, thereby effectively inhibiting kinase activity. In vitro antitumor assessment demonstrated significant proliferation inhibition of the hematological tumor cell line MM.1S (IC50 = 1.87 μM), comparable to the positive control SGI-1776 (IC50 = 1.71 μM). In addition, compound C2 possessed favorable drug-like properties and excellent stability in simulated gastrointestinal fluids and rat plasma. This study provides promising lead compounds for the development of novel PIM-1-targeted anticancer drugs, which can be further optimized. Full article
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17 pages, 2436 KB  
Article
One-Step Fabrication of N,S-Codoped Carbon Dots from Acronicta major Larva: Structural Characterization and Sedative–Hypnotic Mechanisms
by Kai Cheng, Xinrong Tian, Jinyu Ma, Ertong Dai, Ruiyan Liu, Minlong Xia, Bilin Jin, Siqi Wang, Zixuan Lu, Yue Zhang, Hui Kong, Huihua Qu and Yan Zhao
Molecules 2026, 31(4), 752; https://doi.org/10.3390/molecules31040752 - 23 Feb 2026
Viewed by 464
Abstract
The Acronicta major larva is a toxic agricultural pest that poses severe ecological management challenges. This study presents a sustainable strategy to valorize this hazardous biological waste into functional nanotherapeutics for insomnia by leveraging its unique intrinsic chemical composition. Carbon dots derived from [...] Read more.
The Acronicta major larva is a toxic agricultural pest that poses severe ecological management challenges. This study presents a sustainable strategy to valorize this hazardous biological waste into functional nanotherapeutics for insomnia by leveraging its unique intrinsic chemical composition. Carbon dots derived from Acronicta major larva (AM-CDs) were synthesized via one-step pyrolysis, which facilitated the natural molecular pre-assembly of N,S-codoping. Their physicochemical properties and cytotoxicity were evaluated using a series of characterizations and the CCK-8 assay. The sedative and hypnotic effects were assessed in mice with PCPA-induced insomnia through hot plate, Open Field and pentobarbital-induced sleep tests, and their potential mechanism was explored via neurotransmitter detection. The thermal process effectively eliminated intrinsic toxicity while retaining bioactivity via in situ heteroatom doping. AM-CDs exhibited favorable biocompatibility and significant sedative–hypnotic activity, reducing anxiety-related agitation without motor impairment. Mechanistically, AM-CDs effectively restored the GABA/5-HT/glutamate axis. Unlike direct central receptor binding, our findings suggest that this therapeutic effect is likely mediated through a systemic or peripheral regulatory pathway. This study demonstrates the conversion of toxic pests into safe and intrinsically bioactive nanomaterials, providing a dual solution for ecological pest management and novel neuroactive agent development, and validating the “Waste-to-Wealth” concept in biomedicine. Full article
(This article belongs to the Section Chemical Biology)
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25 pages, 4264 KB  
Article
Probing Combined Experimental and Computational Profiling to Identify N-(benzo[d]thiazol-2-yl) Carboxamide Derivatives: A Path to Potent α-Amylase and α-Glucosidase Inhibitors for Treating Diabetes Mellitus
by Fakhria A. Al-Joufi, Mariam Mojally, Maher S. Alwethaynani, Nawal Al-Hoshani and Ghulam Nabi
Molecules 2026, 31(4), 751; https://doi.org/10.3390/molecules31040751 - 23 Feb 2026
Viewed by 503
Abstract
A novel series of benzothiazole scaffolds were presented to test their in vitro α-amylase and α-glucosidase activities for combating diabetes mellitus, which is one of the most rapidly growing diseases. The tested compounds were elucidated structurally by various spectroscopic techniques like 1H [...] Read more.
A novel series of benzothiazole scaffolds were presented to test their in vitro α-amylase and α-glucosidase activities for combating diabetes mellitus, which is one of the most rapidly growing diseases. The tested compounds were elucidated structurally by various spectroscopic techniques like 1H NMR, 13C NMR and HRMS. All compounds exhibited a varied range of inhibitory activities against targeted α-amylase and α-glucosidase enzymes, with IC50 values of 1.58 ± 1.20 to 7.54 ± 3.60 µM (α-amylase) and 2.10 ± 1.10 to 8.90 ± 4.10 (α-glucosidase), respectively. The obtained results were compared with the standard acarbose drug, with IC50 values of 0.91 ± 0.20 µM (α-amylase) and 1.80 ± 1.10 µM (α-glucosidase). Specifically, methyl 2-amino-4-((6-methoxypyridin-3-yl)methoxy)benzo[d]thiazole-6-carboxylate (5c) and methyl 4-((6-methoxypyridin-3-yl)methoxy)-2-(thiazole-2-carboxamido)benzo[d]thiazole-6-carboxylate (6b) emerged as potent inhibitors of α-amylase and α-glucosidase enzymes. These potent compounds were further screened for in silico molecular docking studies to investigate possible binding interactions with active sites of targeted enzymes, and results obtained demonstrated that potent compounds exhibited stronger binding affinities toward anti-diabetic enzymes compared to the positive control acarbose. Full article
(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds—2nd Edition)
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21 pages, 4748 KB  
Article
Quantitative Analysis of Polyphenols in Lonicera caerulea Based on Mid-Infrared Spectroscopy and Hybrid Variable Selection
by Haiwei Wu, Xuexin Li, Jianwei Liu, Zhihao Wang and Yuchun Liu
Molecules 2026, 31(4), 750; https://doi.org/10.3390/molecules31040750 - 23 Feb 2026
Viewed by 374
Abstract
Lonicera caerulea L. (blue honeysuckle) is rich in antioxidant polyphenols, and rapid and accurate determination of its polyphenol content is of great significance for functional food quality control. This study proposed a hybrid variable selection strategy designed for high-dimensional small-sample scenarios and developed [...] Read more.
Lonicera caerulea L. (blue honeysuckle) is rich in antioxidant polyphenols, and rapid and accurate determination of its polyphenol content is of great significance for functional food quality control. This study proposed a hybrid variable selection strategy designed for high-dimensional small-sample scenarios and developed a quantitative prediction model for polyphenol content based on mid-infrared (MIR) spectroscopy. A total of 191 Lonicera caerulea samples were collected from Northeast China, and 7468-dimensional spectral data were acquired using a Fourier transform infrared spectrometer. Polyphenol reference values were determined by the Folin–Ciocalteu method. Samples were divided into calibration (n = 152) and prediction (n = 39) sets using the SPXY algorithm. Among the 10 preprocessing methods evaluated, MSC combined with Savitzky–Golay first derivative achieved the best performance and was therefore used for subsequent modeling. The proposed hybrid variable selection method (VIP1.0∩RFR30%) intersected PLS variable importance in projection (VIP ≥ 1.0) with the top 30% important variables from random forest regression, selecting 984 key wavelengths and achieving 86.8% dimensionality reduction. A three-stage hyperparameter tuning strategy was implemented across four models (PLS, RFR, SVR, and XGBoost) to validate feature stability and control overfitting. The optimized XGBoost model achieved excellent performance on the independent test set (R2 = 0.92, RMSE = 0.098, RPD = 3.47). Compared with the classical CARS method (R2 = 0.78, RPD = 2.14), R2 improved by 16.3% and RPD improved by 55.2%. The results demonstrate that the proposed hybrid variable selection strategy can effectively address the challenges of high-dimensional MIR spectral data in small-sample modeling, providing a reliable tool for rapid and non-destructive quantitative analysis of polyphenols in Lonicera caerulea. Full article
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28 pages, 2835 KB  
Review
The Molecular Network of Neutrophil Extracellular Traps in Hepatocellular Carcinoma: Biogenesis, Function, and Therapeutic Implications
by Chang Liu, Jienan Lu, Yang Tian, Sinan Lu, Weili Wang, Jun Jiang, Xiang Zheng and Sheng Yan
Molecules 2026, 31(4), 749; https://doi.org/10.3390/molecules31040749 - 23 Feb 2026
Viewed by 641
Abstract
Hepatocellular carcinoma (HCC) remains the leading cause of cancer-related death worldwide. Its high aggressiveness and resistance to therapy arise, in large part, from an immunosuppressive tumor microenvironment (TME). Neutrophil extracellular traps (NETs) are web-like assemblies of chromatin and granular proteins released during NETosis, [...] Read more.
Hepatocellular carcinoma (HCC) remains the leading cause of cancer-related death worldwide. Its high aggressiveness and resistance to therapy arise, in large part, from an immunosuppressive tumor microenvironment (TME). Neutrophil extracellular traps (NETs) are web-like assemblies of chromatin and granular proteins released during NETosis, and they have emerged as major inflammatory drivers within the HCC TME. NETs actively promote tumor progression by physically trapping circulating tumor cells, remodeling the extracellular matrix, stimulating angiogenesis, and facilitating immune evasion. In this review, we systematically dissect the molecular networks that link NETs to HCC. We summarize the signaling pathways that regulate NETs formation, detail the multifaceted roles of NETs in hepatocarcinogenesis, metastasis, and therapy resistance, and assess the translational potential of NETs as diagnostic biomarkers and therapeutic targets. Together, these analyses offer theoretical guidance for developing the next generation of precision-medicine strategies for HCC. Full article
(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Chemical Biology)
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13 pages, 1467 KB  
Article
Atomic-Scale Insights into Surface Reconstruction and Dissolution of Hematite: The Formation of Water Cages and Protonation Effects
by Wenjie Zhou and Chaofang Dong
Molecules 2026, 31(4), 748; https://doi.org/10.3390/molecules31040748 - 22 Feb 2026
Viewed by 416
Abstract
Dissolution of iron oxides in water plays a critical role in corrosion, mineral cycling, and surface reactivity; yet, the atomic-scale mechanisms governing Fe release remain poorly understood. Here, we employ ab initio molecular dynamics and well-tempered metadynamics simulations to investigate the stepwise dissolution [...] Read more.
Dissolution of iron oxides in water plays a critical role in corrosion, mineral cycling, and surface reactivity; yet, the atomic-scale mechanisms governing Fe release remain poorly understood. Here, we employ ab initio molecular dynamics and well-tempered metadynamics simulations to investigate the stepwise dissolution of surface Fe atoms from the -Fe2O3(0001) surface in aqueous solution. The dissolution process initiates from a stable surface configuration in which Fe is coordinated to three lattice oxygen atoms and one water molecule. It proceeds through a series of metastable states involving additional water coordination, proton-assisted Fe-O bond weakening, and eventual detachment from the substrate. The first major transition, requiring 46.5 kJ/mol, involves breaking the hydrogen-bonding net and overcoming steric hindrance to allow adsorption of a second water molecule. Intermediate barriers (10.9–30.3 kJ/mol) are associated with further coordination and bond cleavage steps. In contrast, the final release of Fe into the solution, corresponding to a state coordinated with four water molecules and no lattice oxygen, exhibits a much higher free-energy barrier of ~93.0 kJ/mol. This barrier arises from the formation of a rigid hydrogen-bonded water cage and the loss of proton access to the remaining surface oxygen site, as confirmed by radial distribution function analysis. Our findings reveal why -Fe2O3(0001) is highly resistant to complete dissolution yet prone to surface roughening, defect formation, and adatom structures under aqueous conditions. Full article
(This article belongs to the Special Issue Corrosion Electrochemistry: A Themed Issue in Honor of the Many Contributions of Prof. Dr. Changjian Lin)
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16 pages, 4375 KB  
Article
Influence of Storage Conditions on Physical Properties of Freeze-Dried Vegetable Snacks Packed in Pork Gelatin Films
by Agnieszka Ciurzyńska, Magdalena Karwacka, Karolina Szulc, Klaudia Wieczorek, Monika Janowicz and Sabina Galus
Molecules 2026, 31(4), 747; https://doi.org/10.3390/molecules31040747 - 22 Feb 2026
Viewed by 345
Abstract
The aim of this study was to investigate the changes in selected physical properties of freeze-dried vegetable snacks packed in edible films based on pork gelatin of different concentrations (8 and 12%), during storage at temperatures of 4 °C and 20 °C for [...] Read more.
The aim of this study was to investigate the changes in selected physical properties of freeze-dried vegetable snacks packed in edible films based on pork gelatin of different concentrations (8 and 12%), during storage at temperatures of 4 °C and 20 °C for periods of 3 and 6 months. The scope of this work includes the preparation of freeze-dried carrot snacks, obtaining edible films, packaging the snacks, and testing selected physical properties. The results show that storage time and temperature significantly affected the quality of the freeze-dried snacks. Water activity increased from an initial value of approximately 0.12 in the control samples to values ranging between 0.27 and 0.60 after storage, depending on gelatin concentration, temperature, and storage duration. The lowest water activity values (≈0.27–0.28) were observed for samples stored at 20 °C for 3 months, regardless of gelatin concentration, whereas storage for 6 months resulted in water activity values close to 0.5–0.6. Dry matter content decreased from about 97% in the control samples to values ranging from approximately 73.6% to 87.0% for samples coated with 8% gelatin and from 78.5% to 86.7% for samples coated with 12% gelatin, with greater reductions observed at longer storage times and lower storage temperature. Mechanical analysis indicated a strengthening of product structure after 3 months of storage, followed by a marked reduction in compression force—almost tenfold—after 6 months, indicating structural weakening. Color saturation (C) increased after 3 months of storage (values around 40–42), but significantly decreased after 6 months, reaching values as low as approximately 13–24, particularly at 20 °C. Porosity remained high throughout storage, generally in the range of 94–95%, although microscopic analysis revealed progressive pore collapse after 6 months of storage. Overall, a storage temperature of 20 °C and a storage time of 3 months were identified as the most favorable conditions for freeze-dried carrot snacks packed in edible films with both 8% and 12% gelatin, ensuring lower water activity, higher dry matter content, and better structural stability. Full article
(This article belongs to the Special Issue Chemical and Physical Interactions Between Food and Packaging: Safety, Stability, and Quality)
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25 pages, 653 KB  
Article
Effect of Packaging Method (Under Vacuum vs. Air) on Quality and Shelf Life of Carp (Cyprinus caprio) Fish Balls Stored at Fridge for 14 Days
by Agnieszka Kaliniak-Dziura, Marek Kowalczyk, Monika Ziomek, Piotr Skałecki, Piotr Domaradzki, Ewa Poleszak, Jarosław Szponar and Mariusz Florek
Molecules 2026, 31(4), 746; https://doi.org/10.3390/molecules31040746 - 22 Feb 2026
Viewed by 612
Abstract
The study aimed to assess the influence of two packaging methods (under vacuum, VP vs. air, AP) on the quality of fish balls from carp (Cyprinus carpio) stored at +4 °C up to 14 days after preparation. The air-packed and vacuum-packed [...] Read more.
The study aimed to assess the influence of two packaging methods (under vacuum, VP vs. air, AP) on the quality of fish balls from carp (Cyprinus carpio) stored at +4 °C up to 14 days after preparation. The air-packed and vacuum-packed fish balls were analyzed for physicochemical parameters, microbiological status, and sensory characteristics. The packaging method and storage time interaction significantly (p < 0.05) affected the acid value (AV) and peroxide value (PV), as well as the thiobarbituric acid reactive substance index (TBARS), with lower values of these parameters observed in vacuum-packed samples at 7 d (AV, PV, TBARS), 9 d (TBARS), 12 d (PV) and 14 d (TBARS) of storage. Moreover, vacuum packaging helped maintain a beneficial oil absorption and pH, and partially slowed down the occurrence of undesirable changes in color, i.e., the decrease in redness of semi-raw fish balls or increase in yellowness of deep-fried products. Based on the overall quality values, the air-packed fish balls were sensory acceptable for up to 9 days, while the vacuum-packed fish balls were acceptable up to 12 d. The bacterial counts (total viable counts—TVC, psychrotrophic bacterial counts—PBC, total staphylococcal counts—TSC, sulfite-producing bacteria counts—SPBC, and lactic acid bacteria counts—LABC) increased during storage. Although the rate and pattern of growth varied depending on the packaging, fish balls maintained the recommended microbiological quality throughout the entire storage period. The VP method inhibited the growth of TVC, PBC, TSC, and SPBC relative to the AP method, while the VP method showed a higher increase in LABC. The results indicated that vacuum packaging appears to be an effective approach to prolong the shelf life of fish balls made from carp. Additionally, developing this convenient food product could be a valuable strategy to enhance consumer acceptance and promote the use of widely farmed carp species. Full article
(This article belongs to the Special Issue Physicochemical Properties of Innovative Food Products During Processing)
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13 pages, 2032 KB  
Article
Multicomponent Reaction for the Synthesis of β-Ketosulfides in Deep Eutectic Solvents
by Chiara Falcini, David Jaén-Herrera, Rosario Fernández, Andrés R. Alcántara and Gonzalo de Gonzalo
Molecules 2026, 31(4), 745; https://doi.org/10.3390/molecules31040745 - 22 Feb 2026
Viewed by 482
Abstract
The use of Type III Deep Eutectic Solvents (DESs) as both solvents and cocatalysts enable the one-pot synthesis of several β-ketosulfides, structural motifs commonly found in biologically active compounds, via a multicomponent reaction (MCR) involving 2-bromoketones, alkyl or benzyl halides, and potassium thioacetate [...] Read more.
The use of Type III Deep Eutectic Solvents (DESs) as both solvents and cocatalysts enable the one-pot synthesis of several β-ketosulfides, structural motifs commonly found in biologically active compounds, via a multicomponent reaction (MCR) involving 2-bromoketones, alkyl or benzyl halides, and potassium thioacetate in basic medium. Under these conditions, it was possible to avoid not only the use of the non-eco-friendly solvent dimethylformamide (DMF), but also an additional hydrolytic step previously reported for the preparation of these molecules. The MCR conducted in the presence of the DES ChCl:Gly (1:2) was optimized through the evaluation of different reaction parameters. Notably, the non-conventional medium could be recycled up to four times without any appreciable loss of catalytic activity. Environmental metrics, including the E factor, E+ factor, and Global Warming Potential (GWP), were calculated for the process both in the presence and absence of the DES, demonstrating improved environmental performance when the DES was employed. Full article
(This article belongs to the Special Issue Ionic Liquids and Deep Eutectic Solvents: From Synthesis to Emerging Applications)
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23 pages, 2412 KB  
Article
Ethosomal Nanocarriers for Hydrophilic Peptide Encapsulation: Formulation Optimization, Stability, and In Vitro Release Performance
by Yasemin Yağan Uzuner, Hakan Sevinç and Zeynep Kanlidere
Molecules 2026, 31(4), 744; https://doi.org/10.3390/molecules31040744 - 21 Feb 2026
Viewed by 518
Abstract
Background: Hydrolyzed collagen peptides (HCP) are widely used as bioactive ingredients in anti-aging and skin rejuvenation formulations due to their role in supporting skin hydration, elasticity, and extracellular matrix integrity. However, their high hydrophilicity limits effective incorporation into lipid-based systems, and restricts controlled [...] Read more.
Background: Hydrolyzed collagen peptides (HCP) are widely used as bioactive ingredients in anti-aging and skin rejuvenation formulations due to their role in supporting skin hydration, elasticity, and extracellular matrix integrity. However, their high hydrophilicity limits effective incorporation into lipid-based systems, and restricts controlled release from formulations. Objective: In this study, ethosomal nanocarriers were designed as a phospholipid–ethanol-based system to promote favorable molecular interactions with hydrophilic peptides, aiming to enhance the encapsulation, stability, and controlled release of HCP for dermocosmetic applications. Methods: HCP-loaded ethosomes were prepared using phospholipid (Lipoid P75) and ethanol and optimized by varying high-pressure homogenization cycles. Physicochemical properties, including vesicle size, distribution uniformity, zeta potential, pH, and long-term stability, were monitored for up to 180 days. Vesicle morphology and peptide–lipid interactions were characterized using cryo-scanning electron microscopy and FTIR spectroscopy. Encapsulation efficiency was determined by ultrafiltration, while cytocompatibility was assessed in HaCaT keratinocyte cells. In vitro release behavior was investigated using Franz diffusion cells and compared with aqueous HCP solutions. Results: All formulations exhibited nanoscale size distribution and high colloidal stability, with negative zeta potentials ranging from −42.9 to −76.7 mV. The optimized formulation demonstrated sustained encapsulation efficiency (73% after 180 days) and preservation of peptide structure, as confirmed by FTIR, indicating effective chemical stabilization within the ethosomal matrix. Cytotoxicity studies confirmed good skin cell compatibility. In vitro release studies revealed a controlled and prolonged release profile from ethosomal carriers compared with free HCP solutions, suggesting improved topical bioavailability of collagen peptides. Conclusions: To the best of our knowledge, this work provides one of the first systematic investigations of optimized ethosomal systems for the stabilization of hydrophilic collagen peptides as anti-aging dermocosmetic ingredients. These findings demonstrate that optimized HCP-loaded ethosomes represent a promising ingredient formulation platform enabling bioactive preservation, formulation stability, and controlled topical performance for collagen-based skin rejuvenation applications. Full article
(This article belongs to the Special Issue Anti-Aging and Skin Rejuvenation Ingredients: Design and Research)
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21 pages, 1047 KB  
Article
Synthesis, Antioxidant Activity, and Structure Analysis Relationship Study of Silyl-Alkylthioetheres from 2-Mercaptobenzimidazole
by Jorge J. Álvarez-Barajas, Gustavo A. Hernández-Fuentes, David J. Pérez, Kayim Pineda-Urbina, Carlos E. Barajas-Saucedo, Iván Delgado-Enciso, Alicia Olvera-Montejano, Daniel A. Montes-Galindo, Verónica Vázquez-Ramírez, Ximena Ramos-Santiago and Ángel A. Ramos-Organillo
Molecules 2026, 31(4), 743; https://doi.org/10.3390/molecules31040743 - 21 Feb 2026
Viewed by 595
Abstract
Oxidative stress results from the excessive production of reactive oxygen species (ROS), which cause cellular and molecular damage and contribute to chronic diseases. Given the recognized antioxidant potential of benzimidazole derivatives—particularly 2-mercaptobenzimidazole—this study aimed to synthesize novel organosilicon S-silylalkylthioethers (I–IV [...] Read more.
Oxidative stress results from the excessive production of reactive oxygen species (ROS), which cause cellular and molecular damage and contribute to chronic diseases. Given the recognized antioxidant potential of benzimidazole derivatives—particularly 2-mercaptobenzimidazole—this study aimed to synthesize novel organosilicon S-silylalkylthioethers (I–IV) and N-alkylsilylthioethers (1a–3f) derived from this scaffold and to evaluate their antioxidant and antibrowning properties. The S-silylalkylthioethers were obtained by reacting 2-mercaptobenzimidazole with different chloroalkylsilanes under reflux in ethanol, followed by a reaction with alkyl halides in aprotic media at room temperature to prepare the N-alkylsilylthioethers. Structural elucidation was achieved through 1D and 2D NMR and FT-IR. Antioxidant activity was assessed using DPPH, the total antioxidant capacity, and ferric-reducing assays. The results showed several derivatives with notable antioxidant responses, revealing a clear relationship between carbon chain length, logP values, organosilicon substitution patterns, and radical-scavenging efficiency. Spearman correlation analysis further confirmed that DPPH activity is inversely related to total carbon number, molecular size, molecular weight, and LogP (ρ = −0.68 to −0.73, p < 0.001) and moderately negatively correlated with N-alkyl chain length (ρ = −0.47, p = 0.027), while S-alkyl chains showed no significant effect. These findings highlight the potential of these benzimidazole–organosilicon hybrids as antioxidant candidates and demonstrate how physicochemical properties govern their reactivity and antiradical capacity. Full article
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
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12 pages, 2856 KB  
Article
Preparation of Fe-Doped Ba0.7Pr0.3CoO3−δ Perovskite Oxide for Electrocatalytic Hydrogen Evolution
by Chengwei Fan, Fuhe Le, Wuyang Xiao, Letao Zhang, Xueying Cao and Xiaoyu Dong
Molecules 2026, 31(4), 742; https://doi.org/10.3390/molecules31040742 - 21 Feb 2026
Viewed by 390
Abstract
Developing efficient and stable electrocatalysts for the hydrogen evolution reaction (HER) is critical for advancing clean and sustainable energy technologies. Herein, a Fe-doped perovskite oxide Ba0.7Pr0.3Co0.8Fe0.2O3−δ (BPCF0.2) was successfully synthesized via the [...] Read more.
Developing efficient and stable electrocatalysts for the hydrogen evolution reaction (HER) is critical for advancing clean and sustainable energy technologies. Herein, a Fe-doped perovskite oxide Ba0.7Pr0.3Co0.8Fe0.2O3−δ (BPCF0.2) was successfully synthesized via the sol–gel method. By regulating the stoichiometric ratio of precursors and calcination temperature, a stable single-phase perovskite structure was achieved. X-ray photoelectron spectroscopy (XPS) analysis indicated that Fe incorporation increased the proportion of high-valent Co species and lattice oxygen content, which respectively reduced the charge transfer resistance of BPCF0.2, thereby significantly enhancing catalytic performance. Electrochemical measurements revealed that BPCF0.2 exhibited remarkable HER activity in 1.0 M KOH, achieving an overpotential of 172 mV at a current density of 10 mA cm−2, with no significant decay during 200 h of continuous HER testing at 100 mA cm−2. These results demonstrate that the Fe doping strategy can effectively optimize the electronic structure, providing valuable insights for the development of perovskite-based HER catalysts. Full article
(This article belongs to the Special Issue Heterogeneous Catalysts: From Synthesis to Application)
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18 pages, 2357 KB  
Article
Influence of Leavening Agent on the Stability of Bioactive Compounds and Antioxidant Capacity of Gluten-Free Bread with Beetroot By-Product
by Carmen Molina-Montero, Marta Igual, Javier Martínez-Monzó and Purificación García-Segovia
Molecules 2026, 31(4), 741; https://doi.org/10.3390/molecules31040741 - 21 Feb 2026
Viewed by 485
Abstract
Beetroot by-product (BBP), an industrial residue rich in bioactive compounds, offers a sustainable solution to reduce food waste while enhancing the nutritional profile. The aim of the study was to evaluate the effect of different leavening agents (baking powder and baker’s yeast) and [...] Read more.
Beetroot by-product (BBP), an industrial residue rich in bioactive compounds, offers a sustainable solution to reduce food waste while enhancing the nutritional profile. The aim of the study was to evaluate the effect of different leavening agents (baking powder and baker’s yeast) and geometry (rectangular and oval) on bioactive compound stability and antioxidant capacity when incorporating beetroot by-products into gluten-free bread formulations. Rectangular and oval-shaped gluten-free breads were produced using 3D printing. Moisture content, pH, color parameters, bioactive compounds (betalains and phenolic compounds), and antioxidant activity were analyzed in both crust and crumb. BBP addition significantly increased total phenolic content, antioxidant capacity, and betalain content in all formulations. Breads with baker’s yeast exhibited higher bioactive retention due to acidic pH levels that favor phenolic and betanin stability. Bread with baking powder showed a higher retention of betaxanthins (yellow pigments), while those with baker’s yeast retained betacyanins (red-violet pigments). Oval geometry improved moisture retention and bioactive preservation due to reduced surface exposure. This research demonstrates the feasibility of developing nutritionally enhanced gluten-free products using additive manufacturing. Bread enriched with beetroot by-product and baker’s yeast represents a suitable option to improve functionality and pigment retention while valorizing industrial waste. Full article
(This article belongs to the Special Issue Bioproducts for Health, 4th Edition)
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13 pages, 2473 KB  
Article
Rational Design of PCN/Ce-MOF S-Scheme Heterojunction for Highly Efficient Synergistically Photocatalytic H2 Evolution and Tetracycline Degradation
by Quan Xiang, Linzhu Zhang, Lu Chen, Ruowen Liang, Renkun Huang and Guiyang Yan
Molecules 2026, 31(4), 740; https://doi.org/10.3390/molecules31040740 - 21 Feb 2026
Viewed by 450
Abstract
Catalytic systems that couple pollutant degradation with hydrogen evolution have attracted significant attention due to their potential to simultaneously address environmental and energy issues. In this study, an S-scheme heterojunction composed of lamellar polymeric carbon nitride (PCN) anchored with a rod-like cerium metal–organic [...] Read more.
Catalytic systems that couple pollutant degradation with hydrogen evolution have attracted significant attention due to their potential to simultaneously address environmental and energy issues. In this study, an S-scheme heterojunction composed of lamellar polymeric carbon nitride (PCN) anchored with a rod-like cerium metal–organic framework (Ce-MOF) was successfully synthesized via a facile one-step oxidation method, enabling efficient visible-light-driven photocatalytic hydrogen evolution and simultaneous tetracycline degradation. The optimized PCN/Ce-MOF composite delivers a hydrogen production rate of 495.7 μmol g−1 h−1 and achieves a tetracycline removal efficiency of 78%. Such excellent performance is attributed to the charge transfer mechanism of the S-scheme heterojunction in the PCN-Ce-MOF composite during the reaction process, while retaining the intrinsic redox capabilities of both materials. Meanwhile, mechanistic studies reveal that tetracycline can effectively capture holes during its efficient degradation, inhibit electron–hole recombination, and promote proton reduction to generate hydrogen. This investigation provides valuable insights for the rational design of S-scheme heterojunction photocatalysts, aiming to achieve efficient and stable photocatalytic hydrogen production and synergistic degradation of organic pollutants. Full article
(This article belongs to the Special Issue Advanced Photo/Electrocatalysts for Energy Conversion and Environmental Applications, 3rd Edition)
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16 pages, 1606 KB  
Article
GenReP: An Ensemble Model for Predicting TP53 in Response to Pharmaceutical Compounds
by Austin Spadaro, Alok Sharma and Iman Dehzangi
Molecules 2026, 31(4), 739; https://doi.org/10.3390/molecules31040739 - 21 Feb 2026
Viewed by 412
Abstract
TP53 is a tumor-suppressor gene involved in regulating apoptosis, DNA repair, and genomic stability. Mutations in TP53 are implicated in approximately half of all detected cancers, including breast, lung, colorectal, and ovarian cancers, making it a significant target for therapeutic interventions. Many pharmaceutical [...] Read more.
TP53 is a tumor-suppressor gene involved in regulating apoptosis, DNA repair, and genomic stability. Mutations in TP53 are implicated in approximately half of all detected cancers, including breast, lung, colorectal, and ovarian cancers, making it a significant target for therapeutic interventions. Many pharmaceutical drugs aim to restore TP53 function, and there is a need for predictive tools to assess how compounds may affect TP53 expression. In this study, we propose a new ensemble machine-learning model to predict the direction of TP53 relative gene expression in response to pharmaceutical compounds. Our model utilizes molecular fingerprints, descriptors, and scaffold-based features extracted from SMILES representations of compounds concatenated into a single feature vector. Trained using our newly generated benchmark dataset based on the Connectivity Map (CMap) database and addressing class imbalance with the Synthetic Minority Over-sampling Technique (SMOTE), our model achieves 62.9%, 93.9%, 40.3%, and 0.39 in terms of accuracy, sensitivity, specificity, and Matthews Correlation Coefficient (MCC), respectively. As the first-of-its-kind TP53 gene regulation prediction, our study serves as a convincing proof-of-concept that paves the way for future investigation. GenReP as a stand-alone predictor, its source code, and our newly generated benchmark dataset are publicly available. Full article
(This article belongs to the Special Issue Computational Insights into Protein Engineering and Molecular Design)
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18 pages, 1974 KB  
Article
Laccase Immobilization on Carbon-Based Materials Derived from Spent Brewery Grains: Optimization and Stability Evaluation
by Ângela Almeida, Marta Pereira, Ana Peleja, Hugo F. Rocha, Marta Otero, Goreti Pereira and Vânia Calisto
Molecules 2026, 31(4), 738; https://doi.org/10.3390/molecules31040738 - 21 Feb 2026
Viewed by 368
Abstract
Enzyme immobilization onto solid supports enhances their stability, reusability, and efficiency. This work investigates the physical immobilization of laccase (Lac) from Trametes versicolor (purchased, EC 1.10.3.2, ≥0.5 U/mg) onto two carbon-based materials: activated carbon (AC) and biochar (BC), obtained from spent brewery grains [...] Read more.
Enzyme immobilization onto solid supports enhances their stability, reusability, and efficiency. This work investigates the physical immobilization of laccase (Lac) from Trametes versicolor (purchased, EC 1.10.3.2, ≥0.5 U/mg) onto two carbon-based materials: activated carbon (AC) and biochar (BC), obtained from spent brewery grains (SBGs) through microwave pyrolysis (with and without chemical activation, respectively), generating SBG-AC/Lac and SBG-BC/Lac. Various immobilization conditions (pH 3.5–6.5, Lac concentration 1–10 mg/mL) were tested, with immobilization up to 80 ± 6% (for Lac 1 mg/mL, pH 5.0 in SBG-AC/Lac) and maximum activities of 5.5 ± 0.2 U/g (SBG-AC/Lac) and 4.6 ± 0.5 U/g (SBG-BC/Lac) at pH 3.5 and 40 °C. Although SBG-AC led to a higher immobilization %, SBG-BC was a greener alternative, requiring no chemical activation during production. Kinetics analysis with a typical Lac chromogenic substrate revealed higher values of KM (Michaelis constant) for SBG-BC/Lac compared with free Lac (Lacf) (indicating lower substrate affinity), but higher stability, retaining ~60% activity after 24 h, while Lacf was nearly inactive. These results demonstrate the potential of SBG-BC as a sustainable support for Lac immobilization in applications such as wastewater treatment and environmental monitoring. Full article
(This article belongs to the Special Issue New Insights Into Porous Materials in Adsorption and Catalysis, 2nd Edition)
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13 pages, 2205 KB  
Article
A Survey of Commercial Pine Turpentine Essential Oil Products from the Turkish Market and Their Compliance with European Pharmacopoeia 10.0
by Tuğba Buse Şentürk, Nehir Kavi, Timur Hakan Barak and Engin Celep
Molecules 2026, 31(4), 737; https://doi.org/10.3390/molecules31040737 - 21 Feb 2026
Viewed by 613
Abstract
Pine turpentine essential oil (PTEO) obtained from Pinus pinaster Ait. is known to be used in many fields such as medicine, cosmetics, agriculture, and art. The medicinal use of essential oils puts pressure on industry to produce high-quality products. Pure essential oils derived [...] Read more.
Pine turpentine essential oil (PTEO) obtained from Pinus pinaster Ait. is known to be used in many fields such as medicine, cosmetics, agriculture, and art. The medicinal use of essential oils puts pressure on industry to produce high-quality products. Pure essential oils derived from natural sources are mistakenly recognized as safe on the grounds of their natural origin. Unless they meet international standards, their safety remains questionable. Therefore, in this study, it was aimed to evaluate the quality of 14 different pine turpentine essential oil samples purchased from various sources on the Turkish market, based on the legally recognized pharmacopoeia in Türkiye, the European Pharmacopoeia (EP). As stated in the “Turpentine Oil” monograph, appearance, relative density, refractive index, optical rotation, acid value, peroxide value, fatty oils, and resinified essential oils analyses were performed for each sample. Additionally, phytochemical profiles were analyzed by high performance thin-layer chromatography (HPTLC) and gas chromatography-mass spectrometry (GC-MS). The results revealed that none of the samples were compliant with EP standards. With this in mind, it is found necessary to impose strict regulations on the production of commercial essential oils. Nevertheless, pharmacies emerge as preferable options for obtaining such products. Full article
(This article belongs to the Special Issue Essential Oils—Third Edition)
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22 pages, 2432 KB  
Article
Gluten-Free White Quinoa Flour Exhibits Antioxidant and Anti-Inflammatory Activity
by Ioana Ferențiu, Tiberia Ioana Pop, Alina Elena Pârvu, Andra Diana Cecan, Dinu Bolunduț, Marcel Pârvu, Florica Ranga, Ciprian Ovidiu Dalai, Mădălina Țicolea, Anca Elena But and Raluca Maria Pop
Molecules 2026, 31(4), 736; https://doi.org/10.3390/molecules31040736 - 21 Feb 2026
Viewed by 512
Abstract
Gluten-free foods may help address oxidative stress and inflammation linked to gluten-related disorders. This study characterized the phytochemical profile of a 70% ethanolic extract from commercial white quinoa (Chenopodium quinoa Willd.) flour (Peru) and evaluated its antioxidant and anti-inflammatory activity in vitro [...] Read more.
Gluten-free foods may help address oxidative stress and inflammation linked to gluten-related disorders. This study characterized the phytochemical profile of a 70% ethanolic extract from commercial white quinoa (Chenopodium quinoa Willd.) flour (Peru) and evaluated its antioxidant and anti-inflammatory activity in vitro and in vivo in a rat model of acute inflammation. Total polyphenols and flavonoids were quantified spectrophotometrically, while individual phenolics were profiled by HPLC-DAD-ESI-MS. Antioxidant capacity was assessed in vitro using DPPH, FRAP, H2O2, and nitric oxide (NO) scavenging assays. For in vivo testing, male Wistar rats received for 10 days quinoa extract (100%—1 g/mL, 50–0.5 g/mL, or 25–0.25 g/mL) either therapeutically (after turpentine-induced inflammation) or prophylactically (before induction), with diclofenac and Trolox as reference controls; systemic oxidative stress (TOS, TAC, OSI, AOPP, MDA, NO, 3-NT, total thiols) and inflammatory mediators (NF-κB p65, IL-1β, IL-18, caspase-1, IL-10) were measured by spectrophotometry/ELISA and explored multivariately by PCA. Quinoa extract contained measurable phenolic and flavonoid levels (TPC 1.25 mg GAE/g d.w.; TFC 68.5 mg QE/100 g d.w.) and was dominated by flavonoid glycosides and hydroxybenzoic acids. It showed strong radical-scavenging/reducing activity in vitro. In vivo, the extract dose-dependently attenuated turpentine-induced nitro-oxidative stress and reduced key pro-inflammatory markers (notably NF-κB, IL-1β, IL-18, and caspase-1), in several endpoints matching or exceeding diclofenac/Trolox effects, while IL-10 was largely unchanged. These findings support white quinoa flour extract as a phytochemical-rich, gluten-free ingredient with promising antioxidant and anti-inflammatory potential, warranting further translational investigation. Full article
(This article belongs to the Special Issue Valorization of Agri-Food By-Products for Disease Prevention: Extraction, Characterization and Translational Potential)
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11 pages, 347 KB  
Editorial
Properties and Multidisciplinary Applications of Zeolites and Mesoporous Materials
by Łukasz Kuterasiński
Molecules 2026, 31(4), 735; https://doi.org/10.3390/molecules31040735 - 20 Feb 2026
Viewed by 585
Abstract
Zeolites and mesoporous materials are important within the field of scientific research [...] Full article
(This article belongs to the Special Issue Zeolites and Mesoporous Materials: Properties and Applications, 2nd Edition)
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23 pages, 2314 KB  
Article
Buffalo Milk: Alternative Use for Soap Preparation Enriched with Vegetables
by Barbara la Gatta, Flavia Dilucia, Maria Teresa Liberatore, Mariacinzia Rutigliano, Aldo Di Luccia, Marzia Albenzio and Mariangela Caroprese
Molecules 2026, 31(4), 734; https://doi.org/10.3390/molecules31040734 - 20 Feb 2026
Viewed by 406
Abstract
The surplus in the production of buffalo milk determines the possibility of finding alternative solutions for its use. Indeed, the utilization of milk in cosmetic formulations has been met with great approval by consumers, primarily due to its highly appreciated emollient characteristics. The [...] Read more.
The surplus in the production of buffalo milk determines the possibility of finding alternative solutions for its use. Indeed, the utilization of milk in cosmetic formulations has been met with great approval by consumers, primarily due to its highly appreciated emollient characteristics. The aim of this research was to test an alternative use of buffalo milk in the production of artisanal solid soaps, using buffalo milk as raw material and Lavender, Thyme, and Grape pomace as sources of natural bioactive compounds. The analytical approach was focused on using vegetable materials in three forms: fresh, dried, and freeze-dried. For this purpose, the chemical features of both raw materials and artisanal soaps were determined in order to understand the feasibility of these productions. All formulated artisanal soaps revealed good chemical characteristics, such as a low moisture content, and got high scores in the sensory evaluation, with those with Lavender and Grape pomace being the most appreciated formulations. Furthermore, adding vegetable materials increased the bioactive molecules content, as demonstrated by the data obtained from total polyphenol content and antioxidant activity. Therefore, the addition of plants and vegetables to the formulation could represent an innovative production of natural soaps and be a further element for the market trends. Full article
(This article belongs to the Special Issue Bioactive Compounds in Food and Cosmetics Processing)
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21 pages, 1592 KB  
Article
Identification of Steroidal Alkaloids with In Vitro Antiprotozoal Activity from Holarrhena pubescens Wall. ex G. Don
by Justus Wambua Mukavi, Monica Cal, Marcel Kaiser, Pascal Mäser, Njogu M. Kimani, Leonidah Kerubo Omosa and Thomas J. Schmidt
Molecules 2026, 31(4), 733; https://doi.org/10.3390/molecules31040733 - 20 Feb 2026
Viewed by 488
Abstract
Human African Trypanosomiasis (HAT) and Malaria are serious infectious diseases endemic in tropical regions, caused by protozoan parasites, and necessitating an urgent development of new antiprotozoal drugs. As part of our ongoing search for new antiprotozoal steroidal alkaloids from plants, we investigated the [...] Read more.
Human African Trypanosomiasis (HAT) and Malaria are serious infectious diseases endemic in tropical regions, caused by protozoan parasites, and necessitating an urgent development of new antiprotozoal drugs. As part of our ongoing search for new antiprotozoal steroidal alkaloids from plants, we investigated the methanolic stem bark extract of Holarrhena pubescens (Apocynaceae). H. pubescens is a tropical tree that some Kenyan coastal communities have long used to treat various ailments, including fever and stomach pain. The crude extract, alkaloid fraction, and 16 subfractions acquired through centrifugal partition chromatography (CPC) displayed promising in vitro antiprotozoal activity against Trypanosoma brucei rhodesiense (Tbr) and Plasmodium falciparum (Pf). Partial least squares (PLS) regression modeling of UHPLC/+ESI QqTOF-MS data and the antiprotozoal activity data of the crude extract and its fractions was performed to predict compounds that may be responsible for the observed antiplasmodial activity. Chromatographic separation of the alkaloid fraction afforded one new steroidal alkaloid (5), along with 18 known compounds (1, 2, 4, 6–20), and one artifact (3) that was presumably formed during the acid–base extraction process. The structural characterization of the isolated compounds was accomplished using UHPLC/+ESI-QqTOF-MS/MS and NMR spectroscopy. The isolated compounds were tested for their in vitro antiprotozoal properties against the two aforementioned pathogens, as well as for their cytotoxicity against mammalian cells (L6 cell line). Compounds 2 and 16 (IC50 = 0.2 μmol/L) demonstrated the highest antitrypanosomal activity, with compound 2 showing the highest selectivity (SI = 127). The new compound 5 exhibited the strongest antiplasmodial activity and selectivity against Pf (IC50 = 0.7 μmol/L, SI = 43). Our findings provide further promising antiprotozoal leads for HAT and Malaria. Full article
(This article belongs to the Collection Natural Products as Leads or Drugs against Neglected Tropical Diseases)
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17 pages, 10549 KB  
Article
In Vitro Antioxidant and Cellular Activities of Functionalized Spermidine by Conjugating with Ascorbic Acid in Human Skin Cells
by Ki Chang Nam, Wonchoul Park, Hyun Jin Sun and Bong Joo Park
Molecules 2026, 31(4), 732; https://doi.org/10.3390/molecules31040732 - 20 Feb 2026
Viewed by 543
Abstract
Spermidine (SPMD) is essential for numerous cellular functions and crucial for sustaining diverse biological activities. However, its antioxidant capabilities are relatively weak. In this study, we overcame this limitation by examining the antioxidant and cellular effects of ascorbic acid (AA)-conjugated spermidine (AA-SPMD) in [...] Read more.
Spermidine (SPMD) is essential for numerous cellular functions and crucial for sustaining diverse biological activities. However, its antioxidant capabilities are relatively weak. In this study, we overcame this limitation by examining the antioxidant and cellular effects of ascorbic acid (AA)-conjugated spermidine (AA-SPMD) in human skin keratinocyte and fibroblast cells. AA-SPMD was successfully fabricated using an optimized design and synthetic approach, and its stability, antioxidant activity, cellular responses, and collagen I production were evaluated. In addition, we assessed the protective effects of AA-SPMD from hydrogen peroxide and UVA-induced oxidative damage in human skin cells. The AA-SPMD showed high stability under rigorous conditions and exhibited strong antioxidant activity. AA-SPMD showed no cytotoxic effect even at a concentration of 1 mM. In addition, it can increase the rate of cell proliferation and migration in skin cells without reducing the inhibition of human keratinocytes (HaCaT) and human dermal fibroblasts (HDF) at concentrations of 10 μM. Moreover, AA-SPMD can increase the amount of collagen I synthesized in HDF cells, thereby influencing cell proliferation and migration. Based on our in vitro study, AA-SPMD is expected to be more effective than AA or SPMD alone, indicating its potential utility in biomedical and cosmetic applications. Full article
(This article belongs to the Special Issue Bioactive Compounds and Antioxidant Activity of Extracts from Natural Plants, 2nd Edition)
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19 pages, 2261 KB  
Article
Copper-Catalyzed Alkylative Deoxygenation of O-Substituted Hydroxamic Acid Derivatives with Grignard Reagents: A Combined Experimental and Computational Study
by Francesca Sardelli, Lucilla Favero, Lucrezia Margherita Comparini, Valeria Di Bussolo, Sebastiano Di Pietro and Mauro Pineschi
Molecules 2026, 31(4), 731; https://doi.org/10.3390/molecules31040731 - 20 Feb 2026
Viewed by 344
Abstract
A mechanistically unusual CuCN-catalyzed electrophilic amidation of Grignard reagents with N-H containing O-allyl- and O-benzyl-hydroxamic acid derivatives as leaving groups to give secondary amides is reported. Computational DFT examination of the reaction points to the intermediate formation of electrophilic acyl nitrenoid [...] Read more.
A mechanistically unusual CuCN-catalyzed electrophilic amidation of Grignard reagents with N-H containing O-allyl- and O-benzyl-hydroxamic acid derivatives as leaving groups to give secondary amides is reported. Computational DFT examination of the reaction points to the intermediate formation of electrophilic acyl nitrenoid species triggered by the presence of CuCN and magnesium salts. The work also provides some experimental evidence about the molecular composition and reactivity of organomagnesium cuprates, the structural nature of which remains a subject of ongoing debate. Full article
(This article belongs to the Section Organic Chemistry)
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33 pages, 2342 KB  
Review
In-Tube Solid Phase Microextraction: Basic Concepts and Recent Applications in Food Matrices
by Maria Flávia Assunção Magalhães, Rafael Oliveira Martins, Josicleia Oliveira Costa, Jussara da Silva Alves and Fernando Mauro Lanças
Molecules 2026, 31(4), 730; https://doi.org/10.3390/molecules31040730 - 20 Feb 2026
Viewed by 426
Abstract
In-tube solid-phase microextraction (IT-SPME) is an advanced microextraction technique in which a sample solution flows through a capillary containing an internal stationary phase, enabling efficient extraction and preconcentration of target analytes. The online coupling to liquid chromatography is a key advantage of this [...] Read more.
In-tube solid-phase microextraction (IT-SPME) is an advanced microextraction technique in which a sample solution flows through a capillary containing an internal stationary phase, enabling efficient extraction and preconcentration of target analytes. The online coupling to liquid chromatography is a key advantage of this technique, enabling full automation and high analytical throughput, both of which are significant for food analysis. Recent advances have focused on developing novel sorbent materials that respond to external stimuli (e.g., magnetic, electrical, or thermal) and on integrating them into emerging chromatographic platforms. Moreover, key operational parameters, including sample volume, pH, phase thickness, and the capillary’s dimensions (length and inner diameter), must be optimized to achieve enhanced selectivity, speed, and sensitivity. Despite this, the literature still lacks updated reviews of SPME concepts and their innovations for versatile applications in food matrices. Hence, this review outlines the fundamental principles of IT-SPME while highlighting key parameters that affect analytical performance. Finally, we provide a literature review of SPME applications in food analysis over the past 6 years, while exploring current trends and future directions for SPME development and enhanced applications in food science. Full article
(This article belongs to the Special Issue Modern Sample Preparation Approaches for Separation Science, 2nd Edition)
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17 pages, 8272 KB  
Article
Highly Efficient Conversion of Fructose to Furan Compounds in Ethanol Using Sulfonated Polymers with Solvent Moieties to Inhibit Product Degradation
by Yao Tang, Chaojie Zhang, Xinyu Bai, Hengli Qian, Chao Xie, Tianliang Xia, Guanjie Yu, Fei Qu, Ziteng Hao, Jingrong Wang, Anna Rui, Haixin Guo, Meiting Ju and Qidong Hou
Molecules 2026, 31(4), 729; https://doi.org/10.3390/molecules31040729 - 20 Feb 2026
Viewed by 387
Abstract
The catalytic dehydration of fructose to 5-ethoxymethylfurfural (EMF) in ethanol provides a promising approach for low-carbon chemical production. However, current catalytic systems generally suffer from a trade-off between reaction efficiency and product selectivity. Herein, we show that incorporating solvent moieties to sulfonated polymer [...] Read more.
The catalytic dehydration of fructose to 5-ethoxymethylfurfural (EMF) in ethanol provides a promising approach for low-carbon chemical production. However, current catalytic systems generally suffer from a trade-off between reaction efficiency and product selectivity. Herein, we show that incorporating solvent moieties to sulfonated polymer enables the highly efficient conversion of fructose to furan compounds in ethanol via restraining product degradation. The co-polymerization of N-vinyl-2-pyrrolidinone, with divinylbenzene (DVB) and sodium p-styrene sulfonate (SPSS) gave 1.5VP/0.64SPSS/0.37DVB that has slightly lower acid contents and inferior pore structure than the co-polymer of DVB and SPSS. The 1.5VP/0.64SPSS/0.37DVB catalyst exhibited maximal EMF yield of 81.9% with a total furan yield of 92.7%, Which is remarkably higher than previous reports. Moreover, the 1.5VP/0.64SPSS/0.37DVB catalyst gave a high HMF yield in pure tetrahydrofuran. The superior performance was attributed to the improved stability of the product. Our findings will instruct the design of active and selective catalysts to facilitate the production of biomass-derived products. Full article
(This article belongs to the Special Issue Advances in Catalytic Conversion of Biomass-Derived Molecules)
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23 pages, 3734 KB  
Article
Cross-Database Characterization of Flavonoids and Phenolic Acids: Integrating Drug-likeness Metrics, Molecular Interactions, and Dietary Sources
by Christmas Maria Vidal de Barros Rêgo, Zafirah Muhammad Rahman, Anna Paula Aguiar, Tatiane Fabiane Ferreira dos Santos, Sergio Senar, Luciana Aparecida Campos and Ovidiu Constantin Baltatu
Molecules 2026, 31(4), 728; https://doi.org/10.3390/molecules31040728 - 20 Feb 2026
Viewed by 387
Abstract
Background: Flavonoids and phenolic acids are recognized for their diverse therapeutic potential, yet their translation into clinical applications remains limited by varying bioavailability and fragmented characterization across databases. A systematic integrative approach is needed to comprehensively evaluate these compounds’ drug-likeness properties based on [...] Read more.
Background: Flavonoids and phenolic acids are recognized for their diverse therapeutic potential, yet their translation into clinical applications remains limited by varying bioavailability and fragmented characterization across databases. A systematic integrative approach is needed to comprehensively evaluate these compounds’ drug-likeness properties based on computational metrics, molecular interactions, and dietary sources within a unified framework. Methods: We analyzed 954 compounds (715 flavonoids, 239 phenolic acids) by integrating data from PhytoHub, Phenol-Explorer, ChEMBL, and FoodDB databases. Drug-likeness was assessed using established metrics, including QED (Quantitative Estimate of Drug-likeness) and DataWarrior drug-likeness scores. Molecular interaction patterns were characterized through ChEMBL activity data, and food source distributions were systematically mapped across major food groups. Results: Drug-likeness assessment revealed complementary evaluation patterns between QED (mean = 0.48 ± 0.24) and DataWarrior scores (mean = −2.46 ± 4.38), with moderate inter-correlation (r = 0.41), indicating that each metric captures distinct aspects of molecular properties. Isoflavones demonstrated the most favorable drug-likeness profiles (mean QED: 0.62 ± 0.18). Molecular interaction analysis demonstrated significantly higher binding affinities for flavonoids (mean ChEMBL activity score: 7.26 ± 1.09) compared to phenolic acids (6.98 ± 0.94, p = 0.014), with flavonoids targeting a broader range of proteins (67 unique targets vs. 33 for phenolic acids). Food source mapping identified herbs and spices as the richest sources (up to 14,500 mg/kg), followed by fruits (40,490 mg/kg total) and teas (37,101 mg/kg total), with distinct compound distribution patterns across food groups. Conclusions: This integrative cross-database approach provides a comprehensive characterization framework for flavonoids and phenolic acids, combining established drug-likeness metrics, molecular interaction analysis, and dietary source mapping. The methodology establishes a systematic foundation for compound evaluation in drug development and nutritional research. Full article
(This article belongs to the Special Issue Research Progress and Application of Natural Compounds—2nd Edition)
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16 pages, 1091 KB  
Article
Co-Extraction of Policosanols and Phytosterols from Sorghum bicolor subsp. bicolor: A Mild Approach Unveiling New Bioactive Molecules
by Sarah Caronni, Francesca Sabatini, Elena Lonati, Barbara La Ferla, Paola Palestini, Alessandra Bulbarelli, Claudia Russo, Sandra Citterio and Heiko Lange
Molecules 2026, 31(4), 727; https://doi.org/10.3390/molecules31040727 - 20 Feb 2026
Viewed by 387
Abstract
Phytochemicals have recently gained considerable attention for their therapeutic and nutraceutical potential. Particularly, policosanols and phytosterols have shown promising lipid-lowering effects through distinct mechanisms. Therefore, the combination of these two compound classes should offer synergistic benefits, enhancing cholesterol reduction. Despite various protocols having [...] Read more.
Phytochemicals have recently gained considerable attention for their therapeutic and nutraceutical potential. Particularly, policosanols and phytosterols have shown promising lipid-lowering effects through distinct mechanisms. Therefore, the combination of these two compound classes should offer synergistic benefits, enhancing cholesterol reduction. Despite various protocols having been developed for extracting these compounds from plant matrices, challenges remain regarding yields, high purity, non-toxicity and general biocompatibility of extracts. Tackling these aspects, this study provides an efficient co-extraction and purification method for policosanols and phytosterols from Sorghum bicolor subsp. bicolor, a plant rich in both such compounds. The newly developed protocol involved crude lipid extraction, saponification, column chromatographic purification and compound identification using gas chromatography coupled with mass spectrometry (GC/MS). High yields for both policosanols and phytosterols were obtained with fractions pure and rich in a wide variety of compounds of both classes, some of which have never been described before for the species. Moreover, analyses revealed, for the first time, the presence of a variety of terpenes. The biocompatibility of the extracts has been evaluated as well, through MTT-based in vitro assays. The novel, promising approach would allow us to obtain compound-rich and safe extracts, suitable for nutraceutical applications. Full article
(This article belongs to the Special Issue Extraction and Analysis of Natural Products in Food—4th Edition)
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16 pages, 1104 KB  
Article
Deodorization of Tuna Peptides by Hydrogen Peroxide Oxidation
by Huaye Tong, Jiongfeng Li, Minjie Zheng, Xingya Fan, Wenbing Yuan, Jiangshang Su, Daofei Lv, Feng Xu and Xin Chen
Molecules 2026, 31(4), 726; https://doi.org/10.3390/molecules31040726 - 20 Feb 2026
Viewed by 314
Abstract
Tuna peptides possess significant bioactivity but are limited by their persistent fishy odor. This study employed mild oxidation with medical-grade hydrogen peroxide (3% H2O2) to deodorize tuna peptides. The optimal parameters determined through single-factor and orthogonal experiments were 798 [...] Read more.
Tuna peptides possess significant bioactivity but are limited by their persistent fishy odor. This study employed mild oxidation with medical-grade hydrogen peroxide (3% H2O2) to deodorize tuna peptides. The optimal parameters determined through single-factor and orthogonal experiments were 798 mmol/L H2O2, 35 °C, and 20 min. Under these conditions, the sensory score decreased markedly from 5 (very strong odor) to 2.48 (slight odor). Solid-phase microextraction and gas chromatography/mass spectrometry (SPME-GC/MS) analysis confirmed the complete removal of key odorants such as octanal and heptanal, along with a 44.8–54.7% reduction in other volatile compounds. Importantly, the treated peptides retained substantial antioxidant activity, with 2,2-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging rates of 91.5% and 78.3%, respectively. Successful incorporation of the deodorized peptides into a moisturizer demonstrated effective and lasting odor reduction. The proposed method offers an efficient, mild, and industrially viable strategy to expand the application of tuna peptides in functional cosmetics and foods. Full article
(This article belongs to the Section Chemical Biology)
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18 pages, 5229 KB  
Article
The Antioxidant Quercetin Affects Mitochondrial Function and Inhibits the Differentiation of Human Preadipocytes
by Agnieszka Dziewońska, Anna Gruca, Anna Polus, Bogdan Solnica and Joanna Góralska
Molecules 2026, 31(4), 725; https://doi.org/10.3390/molecules31040725 - 20 Feb 2026
Viewed by 511
Abstract
Obesity is associated with numerous pathological processes in the body, including inflammation, oxidative stress, and consequently, mitochondrial dysfunction. In recent years, research in anti-obesity therapy has also focused on the function of adipocytes and the inhibition of adipogenesis. In this study, we investigated [...] Read more.
Obesity is associated with numerous pathological processes in the body, including inflammation, oxidative stress, and consequently, mitochondrial dysfunction. In recent years, research in anti-obesity therapy has also focused on the function of adipocytes and the inhibition of adipogenesis. In this study, we investigated the effect of the well-known flavonoid quercetin on mitochondrial function, apoptosis and differentiation of human preadipocytes. The Chub-S7 cell line model was used in the in vitro studies. Mitochondrial function was measured by oxygen consumption rates, intracellular ATP content, mitochondrial membrane potential, apoptosis assay (Annexin-5, caspase-9 activity), and ROS generation. Chub-S7 cell differentiation was assessed by Oil Red O staining. The results showed that the quercetin inhibited differentiation of human Chub-S7 preadipocytes and reduced fat accumulation in lipid droplets. Additionally, quercetin influenced mitochondrial biogenesis and mitochondrial uncoupling by changes in mitochondrial respiratory states and also increased mitochondrial membrane potential. Quercetin decreased routine respiration, R/E and netROUTINE control ratio. Our results demonstrate that quercetin is a dietary component that may modulate mitochondrial bioenergetics and inhibit adipogenesis. If these results were confirmed in in vivo studies, quercetin could be considered a factor used to prevent obesity. Full article
(This article belongs to the Special Issue Exploring the Natural Antioxidants in Foods)
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15 pages, 2180 KB  
Article
Energy-Efficient Biochar Activation in a Fluidized Bed Reactor Using CO2–Air Mixed Atmospheres
by Reyhane Aghaei-Dinani, Neda Asasian-Kolur and Michael Harasek
Molecules 2026, 31(4), 724; https://doi.org/10.3390/molecules31040724 - 20 Feb 2026
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Abstract
Biochar activation is critical for producing high-performance adsorbents; however, conventional activation methods are energy-intensive and difficult to control, particularly when air is used as an activating agent. This study investigates CO2–air co-activation in a laboratory-scale fluidized bed reactor as an energy-efficient [...] Read more.
Biochar activation is critical for producing high-performance adsorbents; however, conventional activation methods are energy-intensive and difficult to control, particularly when air is used as an activating agent. This study investigates CO2–air co-activation in a laboratory-scale fluidized bed reactor as an energy-efficient alternative. Experiments were conducted at 750–850 °C under varying gas flow rates with a constant CO2/O2 ratio. Optimal properties were achieved at 800 °C and 0.2–0.3 L/min CO2, yielding a maximum BET surface area of 479 m2/g, a micropore contribution of 42%, and controlled carbon conversion (~25–35% yield). Aspen Plus equilibrium simulations also confirm that CO2-only activation remains endothermic (heat duty up to +0.07 kW), air-only activation becomes strongly exothermic (down to −0.13 kW), while the CO2–air mixture exhibits near-thermoneutral to mildly exothermic behavior (+0.13 to −0.10 kW), thereby reducing external energy demand potentially by approximately 60–70% compared with CO2-only activation and significantly improving process stability. These results demonstrate that CO2–air co-activation offers a practical route to produce high-quality activated biochar with controlled porosity and improved energy efficiency. Full article
(This article belongs to the Special Issue Design and Synthesis of Novel Adsorbents for Pollutant Removal, 2nd Edition)
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