Molecules

17 pages, 4078 KB

Open AccessArticle

Visible-Light-Controlled Thermal Energy Storage and Release: A Tetra-Ortho-Fluorinated Azobenzene-Doped Composite Phase Change Material

by Yating Zhang, Jing Qi, Jun Xia, Fei Zhai and Liqi Dong

Molecules 2025, 30(17), 3576; https://doi.org/10.3390/molecules30173576 (registering DOI) - 31 Aug 2025

Abstract

Organic phase change materials (OPCMs) offer high energy density for thermal storage but suffer from crystallization kinetics dependent on ambient temperature, leading to uncontrolled heat release and limited storage lifetime. Although doping OPCMs with azobenzene (Azo) derivatives enables optically controlled energy storage and [...] Read more.

Organic phase change materials (OPCMs) offer high energy density for thermal storage but suffer from crystallization kinetics dependent on ambient temperature, leading to uncontrolled heat release and limited storage lifetime. Although doping OPCMs with azobenzene (Azo) derivatives enables optically controlled energy storage and release, existing systems require UV irradiation for E-to-Z isomerization. This UV dependency seriously hinders their development in practical solar applications. Herein, we develop a visible-light-responsive Azo@OPCM composite by doping tetra-ortho-fluorinated azobenzene into eicosane. Systematic characterization of composites with different dopant ratios via UV–visible spectroscopy and differential scanning calorimetry reveals that green-light irradiation drives E-to-Z isomerization, achieving 97–99% Z-isomer conversion. This photoisomerization could introduce supercooling through photo-responsive energy barriers generated by Z-isomer, allowing thermal energy storage at lower temperatures. Subsequent blue-light irradiation triggers Z-to-E reversion to eliminate supercooling and enable optically controlled heat release. Additionally, by regulating the molar ratios of dopant, the optimized composites achieved 280.76 J/g energy density at 20% molar doping ratio, which surpassed that of pure eicosane and the reported Azo-based photothermal energy storage system. This work establishes a complete visible-light-controlled energy harvesting–storage–release cycle with significant potential for near-room-temperature solar thermal storage applications. Full article

(This article belongs to the Special Issue Photochemistry in Asia)

28 pages, 2142 KB

Open AccessArticle

Synthesis and Antimicrobial Evaluation of Chroman-4-One and Homoisoflavonoid Derivatives

by Carlos d. S. M. Bezerra Filho, José L. F. M. Galvão, Edeltrudes O. Lima, Yunierkis Perez-Castillo, Yendrek Velásquez-López and Damião P. de Sousa

Molecules 2025, 30(17), 3575; https://doi.org/10.3390/molecules30173575 (registering DOI) - 31 Aug 2025

Abstract

The continuous increase in microbial resistance to therapeutic agents has become one of the greatest challenges to global health. In this context, the present study investigated the bioactivity of 25 chroman-4-one and homoisoflavonoid derivatives—17 of which are novel—against pathogenic microorganisms, including Staphylococcus epidermidis [...] Read more.

The continuous increase in microbial resistance to therapeutic agents has become one of the greatest challenges to global health. In this context, the present study investigated the bioactivity of 25 chroman-4-one and homoisoflavonoid derivatives—17 of which are novel—against pathogenic microorganisms, including Staphylococcus epidermidis, Pseudomonas aeruginosa, Salmonella enteritidis, Candida albicans, C. tropicalis, Nakaseomyces glabratus (formerly C. glabrata), Aspergillus flavus, and Penicillium citrinum. Antimicrobial assay was performed using the microdilution technique in 96-well microplates to determine the minimum inhibitory concentration (MIC). Thirteen compounds exhibited antimicrobial activity, with compounds 1, 2, and 21 demonstrating greater potency than the positive control, especially against Candida species. Molecular modeling suggested distinct mechanisms of action in Candida albicans: 1 potentially inhibits cysteine synthase, while 2 and 21 possibly target HOG1 kinase and FBA1, key proteins in fungal virulence and survival. Our findings indicated that the addition of alkyl or aryl carbon chains at the hydroxyl group at position 7 reduces antimicrobial activity, whereas the presence of methoxy substituents at the meta position of ring B in homoisoflavonoids enhances bioactivity. These findings highlight key structural features of these compound classes, which may aid in the development of new bioactive agents against pathogenic microorganisms. Full article

(This article belongs to the Special Issue Harnessing Nature’s Chemical Diversity: Innovations in Isolation, Identification, and Synthesis)

14 pages, 1457 KB

Open AccessArticle

Synthesis and Properties of Ethylene Imine-Based Porous Polymer Nanocomposites with Metal Oxide Nanoparticles

by Naofumi Naga, Julia Janas, Tomoya Takenouchi and Tamaki Nakano

Molecules 2025, 30(17), 3574; https://doi.org/10.3390/molecules30173574 (registering DOI) - 31 Aug 2025

Abstract

Ethylene imine-based porous polymer nanocomposites were prepared by ring-opening polymerization of 2,2-bishydroxymethylbutanol-tris [3-(1-aziridinyl)propionate] (3AZ), a tri-functional aziridine compound, in the presence of commercially available metal oxide nanoparticles, SiO₂ or ZrO₂, accompanied by polymerization-induced phase separation. The reactions with SiO₂ [...] Read more.

Ethylene imine-based porous polymer nanocomposites were prepared by ring-opening polymerization of 2,2-bishydroxymethylbutanol-tris [3-(1-aziridinyl)propionate] (3AZ), a tri-functional aziridine compound, in the presence of commercially available metal oxide nanoparticles, SiO₂ or ZrO₂, accompanied by polymerization-induced phase separation. The reactions with SiO₂ and ZrO₂ nanoparticles successfully yielded nanocomposite porous polymers as rigid materials. The nanocomposite porous polymers with SiO₂ and ZrO₂ nanoparticles showed characteristic surface morphologies composed of gathered particles with diameters less than 1 micrometer. These nanocomposites were effective in increasing Young’s moduli of the porous polymers due to an increase in their bulk densities. The presence of SiO₂ and ZrO₂ nanoparticles in the porous polymers efficiently retarded thermal decomposition. Full article

(This article belongs to the Special Issue Functional Porous Frameworks: Synthesis, Properties, and Applications)

31 pages, 721 KB

Open AccessReview

Green Approaches in High-Performance Liquid Chromatography for Sustainable Food Analysis: Advances, Challenges, and Regulatory Perspectives

by Eftychia G. Karageorgou, Natasa P. Kalogiouri and Victoria F. Samanidou

Molecules 2025, 30(17), 3573; https://doi.org/10.3390/molecules30173573 (registering DOI) - 31 Aug 2025

Abstract

This review provides a comprehensive overview of the recent green innovations in high-performance liquid chromatography (HPLC) for sustainable food analysis. It outlines the principles of green analytical chemistry and examines advances such as eco-friendly solvent systems, miniaturized and energy-efficient instrumentation, and greener sample [...] Read more.

This review provides a comprehensive overview of the recent green innovations in high-performance liquid chromatography (HPLC) for sustainable food analysis. It outlines the principles of green analytical chemistry and examines advances such as eco-friendly solvent systems, miniaturized and energy-efficient instrumentation, and greener sample preparation techniques. Key applications include the analysis of bioactive compounds, detection of contaminants and residues, and support for clean-label and sustainability claims. Furthermore, the review discusses relevant regulatory and certification frameworks, including ISO 14001, ISO 22000, and global food safety initiatives aligned with environmental, social, and governance standards. Persistent challenges, such as cost, limitations in analytical performance, and limited instrument availability, are highlighted, along with the need for reliable metrics to assess the environmental impact and effectiveness of green analytical practices. The review concludes by emphasizing the need for interdisciplinary collaboration among scientists, industry stakeholders, and regulatory bodies to support the wider adoption of sustainable HPLC practices in food laboratories. Full article

(This article belongs to the Special Issue Green Analytical Chemistry: From Sample Preparation to Detection)

22 pages, 2045 KB

Open AccessArticle

Comparative Analysis of Polyphenol-Rich Extracts from Hamamelis virginiana Leaves and Bark: ROS Scavenging and Anti-Inflammatory Effects on Skin Cells

by Magdalena Wójciak, Wiktoria Pacuła, Katarzyna Tyszczuk-Rotko, Aleksandra Ziemlewska, Martyna Zagórska-Dziok, Zofia Nizioł-Łukaszewska, Rafał Patryn, Anna Pacian and Ireneusz Sowa

Molecules 2025, 30(17), 3572; https://doi.org/10.3390/molecules30173572 (registering DOI) - 31 Aug 2025

Abstract

Hamamelis virginiana (witch hazel) is traditionally used in dermatology for its antibacterial and anti-inflammatory effects. However, the number of studies on its chemical composition and potentials in skin protection remains limited. This study aimed to investigate the qualitative and quantitative composition of polyphenolic [...] Read more.

Hamamelis virginiana (witch hazel) is traditionally used in dermatology for its antibacterial and anti-inflammatory effects. However, the number of studies on its chemical composition and potentials in skin protection remains limited. This study aimed to investigate the qualitative and quantitative composition of polyphenolic compounds in the leaves and bark of the plant, as well as to explore their antioxidant, anti-inflammatory, and extracellular matrix (ECM)-protective activities in skin-relevant cell models. Human dermal fibroblasts and keratinocytes were exposed to oxidative and inflammatory stimuli and pretreated with leaf and bark extracts. ROS levels, antioxidant enzyme activity (SOD, GPx, CAT), pro-inflammatory cytokines (IL-6, IL-1β, TNF-α), and inhibition of collagenase, hyaluronidase, and elastase were assessed. Both extracts strongly reduced ROS levels, enhanced SOD activity, and significantly decreased pro-inflammatory cytokines. Bark extract also exhibited potent inhibitory activity against collagenase and elastase. UPLC-DAD-MS analysis revealed that both plant parts contained high levels of tannins; however, the leaf extract showed a more diverse composition, including more complex tannin forms and a significant amount of flavonoids from the quercetin and kaempferol class. In conclusion, H. virginiana leaf and bark extracts demonstrate multifunctional antioxidant and anti-inflammatory properties, supporting their potential use in cosmeceuticals and dermatological formulations targeting skin aging and inflammation. Full article

(This article belongs to the Collection Qualitative and Quantitative Analysis of Bioactive Natural Products)

12 pages, 2334 KB

Open AccessArticle

Mass Spectrometric Analysis of Antigenic Determinant Glycans of Soybean Glycoprotein Gly m Bd 30K

by Lingmei Li, Sidi Luo, You Wu, Xuefei Feng, Yuxin Ding and Yajuan Zhou

Molecules 2025, 30(17), 3571; https://doi.org/10.3390/molecules30173571 (registering DOI) - 31 Aug 2025

Abstract

Glycosylation of many proteins has been revealed to be closely related to food allergy, and screening and structural analysis of related glycoproteins are essential for studies in this important area. Gly m Bd 30K is one of the major allergens that exist in [...] Read more.

Glycosylation of many proteins has been revealed to be closely related to food allergy, and screening and structural analysis of related glycoproteins are essential for studies in this important area. Gly m Bd 30K is one of the major allergens that exist in soybeans. N-Glycans of the Gly m Bd 30K influenced the immunoreactivity and antigen-presenting efficiency. In this paper, soybean allergen glycoprotein Gly m Bd 30K was used as the research object. It was separated and purified by the combination of isoelectric point and Sepharose CL-6B gel. The glycoprotein was analyzed and identified by SDS-PAGE and MALDI-TOF MS. The N-glycans of Gly m Bd 30K glycoprotein were released and labeled by a newly developed one-pot method, and qualitatively and quantitatively analyzed by ESI-MSⁿ and HILIC-UV-MS/MS. The results showed that the purity of Gly m Bd 30K glycoprotein was 95%, and the relative molecular mass was 33,923 Da. The Gly m Bd 30K glycoprotein contained a total of six kinds of glycans, including two types: oligo-mannose type (4.3%) and paucimannose type (95.7%). The paucimannose modified with core α-1,3-fucose and β-1,2-xylose accounted for 92.87%. This study provides quality-reliable materials for the follow-up study of glycan sensitization and also provides a theoretical basis for the in-depth study of the specificity and biological function of the antigenic determinant of Gly m Bd 30K glycoprotein. Full article

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23 pages, 2560 KB

Open AccessArticle

LC-HRMS/MS-Guided Profiling and Biological Evaluation of Stachys duriaei Extracts: Anticancer and Vasorelaxant Mechanisms via Apoptosis and Endothelium-Dependent Pathways

by Racha Lydia Bouchouka, Zahia Kabouche, Marie Defondaumière, Marlène Debiossat, Catherine Ghezzi, Laurent Riou, Tarek H. Taha, Fehmi Boufahja, Hamdi Bendif and Stefania Garzoli

Molecules 2025, 30(17), 3570; https://doi.org/10.3390/molecules30173570 (registering DOI) - 31 Aug 2025

Abstract

Stachys duriaei (Lamiaceae) remains unexplored despite its pharmacological potential. In this study, for the first time, the antiproliferative, pro-apoptotic, cell cycle arrest, and vasorelaxant effects of the n-butanolic extract (BESD) and a VLC fraction (BF1SD) of Stachys duriaei were investigated. Antiproliferative activity [...] Read more.

Stachys duriaei (Lamiaceae) remains unexplored despite its pharmacological potential. In this study, for the first time, the antiproliferative, pro-apoptotic, cell cycle arrest, and vasorelaxant effects of the n-butanolic extract (BESD) and a VLC fraction (BF1SD) of Stachys duriaei were investigated. Antiproliferative activity was evaluated on PC3 and MDA-MB-231 cell lines via MTT assay (72 h). Apoptosis (Annexin V-FITC/PI) and cell cycle arrest (PI/RNase) were assessed by flow cytometry (24 h, 250–1000 µg/mL). Vasorelaxant effects were studied ex vivo on rat aortic rings. LC-HRMS/MS was used for phytochemical analysis. BESD showed higher antiproliferative activity (IC₅₀: 196 ± 6 µg/mL for PC3, 182 ± 8 µg/mL for MDA-MB-231) than BF1SD (IC₅₀: 281 ± 6 µg/mL and 273 ± 3 µg/mL, respectively). Apoptosis was dose-dependent, with BF1SD displaying a stronger effect at 1000 µg/mL (67.3 ± 0.5% vs. 49.9 ± 0.7% for BESD). BESD induced G2/M arrest, while BF1SD caused G0/G1 and G2/M arrest. Vasorelaxation was endothelium-dependent, likely mediated by NO. Identified compounds (hyperoside, luteolin-7-glucoside, and rutin) may contribute to these effects. BESD and BF1SD exhibit anticancer and vasorelaxant properties, indicating potential therapeutic use against cancer and cardiovascular diseases. Further studies are needed to isolate active compounds and confirm their effects in vivo. Full article

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25 pages, 1928 KB

Open AccessArticle

Hibiscus moscheutos L. Flower Petals Extract Phenolic Profile and In Vitro Antimicrobial, Biofilm Formation, Autoaggregation, Prebiotic, Genotoxicity, and Anti-Inflammatory Properties

by Patryk Kowalczyk, Elżbieta Klewicka, Joanna Milala, Lidia Piekarska-Radzik, Elżbieta Karlińska, Michał Sójka and Robert Klewicki

Molecules 2025, 30(17), 3569; https://doi.org/10.3390/molecules30173569 (registering DOI) - 31 Aug 2025

Abstract

The flowers of Hibiscus moscheutos L. are among the largest within the genus, and the plant contains numerous nutrients and phytochemicals that perform various structural and regulatory functions in the human body upon consumption. However, these properties remain insufficiently explored. In this study, [...] Read more.

The flowers of Hibiscus moscheutos L. are among the largest within the genus, and the plant contains numerous nutrients and phytochemicals that perform various structural and regulatory functions in the human body upon consumption. However, these properties remain insufficiently explored. In this study, the phenolic composition and in vitro biological activity of an ethanolic extract from H. moscheutos petals were investigated. The total phenolic content was 219.52 mg/g (HPLC method), including phenolic acids (5.17 mg/g), flavanols (59.18 mg/g), flavonols (93.09 mg/g), and anthocyanins (62.08 mg/g). Many species of the genus Staphylococcus, as well as two probiotic strains of Lacticaseibacillus spp., were sensitive to the extract’s effects (100 mg/mL), which appeared to be strain-dependent. The MIC values for Staphylococcus spp. ranged from 6.25 to 100.00 mg/mL, while for the two probiotic strains, they were 12.50 and 100.00 mg/mL, respectively. The extract did not show prebiotic activity. Nevertheless, it enhanced the biofilm-forming ability of both probiotic and pathogenic microbiota on abiotic (polystyrene) and biotic (mucin and gelatin) surfaces. The stimulation of Staphylococcus spp. biofilms is considered undesirable and may justify limiting the use of the extract, for example, in pharmaceutical or medical applications. At concentrations above 25 mg/mL, the extract reduced bacterial autoaggregation. It also exhibited low genotoxicity in the Ames test and demonstrated anti-inflammatory activity comparable to sodium diclofenac. Hibiscus petal extracts might represent a promising source of bioactive compounds for novel pharmaceutical, nutraceutical, and food applications; however, their potential requires further in-depth investigation. Full article

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

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36 pages, 2708 KB

Open AccessSystematic Review

The Roles of Micronutrition and Nutraceuticals in Enhancing Wound Healing and Tissue Regeneration: A Systematic Review

by Cristina Stanescu, Iulia Chiscop, Daniela Mihalache, Monica Boev, Camelia Tamas and Gabriela Stoleriu

Molecules 2025, 30(17), 3568; https://doi.org/10.3390/molecules30173568 (registering DOI) - 31 Aug 2025

Abstract

Micronutrients and nutraceuticals play crucial roles in wound healing and tissue regeneration, supporting various physiological processes. This review aims to synthesize and evaluate the functions of various micronutrients and nutraceuticals, emphasizing the synergistic interactions among different nutrients that facilitate wound healing processes. A [...] Read more.

Micronutrients and nutraceuticals play crucial roles in wound healing and tissue regeneration, supporting various physiological processes. This review aims to synthesize and evaluate the functions of various micronutrients and nutraceuticals, emphasizing the synergistic interactions among different nutrients that facilitate wound healing processes. A thorough literature review was performed using electronic databases, including PubMed, Scopus, Web of Science, Embase, Google Scholar, and Cochrane Library, to identify molecular studies, animal models, randomized controlled trials, and observational human studies published up to January 2000. Two independent reviewers screened the articles, extracted data, and evaluated the Risk of Bias using the Risk of Bias 2 (RoB 2) tool for the 190 studies that met the inclusion criteria. Evidence suggests that bioactive compounds found in functional foods and dietary supplements can help prevent chronic conditions and promote wellness beyond basic nutrition. Vitamins A, C, and E, as well as minerals such as zinc, selenium, and iron, are essential for cell proliferation and the formation of new tissues. Additionally, nutraceuticals, including omega-3 fatty acids, glutamine, arginine, and polyphenols, exhibit anti-inflammatory and antioxidant properties, which promote healing and reduce the risk of infection. Probiotics and other bioactive compounds in nutraceuticals contribute to maintaining the balance of microbiota, reducing inflammation, and stimulating cell regeneration. Significant variability was noted in study design, sample size, intervention dosage, and outcome measures. This evidence underscores the necessity for further well-designed clinical trials to determine the optimal dosages and combinations for specific wound types across diverse patient populations. This systematic review was prospectively registered in PROSPERO (ID: 1072091). Full article

(This article belongs to the Section Food Chemistry)

36 pages, 3038 KB

Open AccessReview

Applications of Hydrophilic Interaction Chromatography in Pharmaceutical Impurity Profiling: A Comprehensive Review of Two Decades

by Marianna Ntorkou and Constantinos K. Zacharis

Molecules 2025, 30(17), 3567; https://doi.org/10.3390/molecules30173567 (registering DOI) - 31 Aug 2025

Abstract

Hydrophilic Interaction Liquid Chromatography (HILIC) has emerged as a powerful and versatile analytical technique for the separation and quantification of polar and ionizable compounds, particularly in the field of pharmaceutical impurity profiling. Over the past two decades, HILIC has gained increasing attention due [...] Read more.

Hydrophilic Interaction Liquid Chromatography (HILIC) has emerged as a powerful and versatile analytical technique for the separation and quantification of polar and ionizable compounds, particularly in the field of pharmaceutical impurity profiling. Over the past two decades, HILIC has gained increasing attention due to its compatibility with mass spectrometry, enhanced retention of hydrophilic impurities, and ability to resolve structurally similar degradation products and process-related impurities that are often inadequately retained by reversed-phase chromatography. This comprehensive review presents a critical overview of HILIC-based methodologies applied to impurity profiling in pharmaceutical analysis from early 2005 to the present. Emphasis is placed on the application of HILIC to both small-molecule drugs and large biomolecules. Additionally, the review categorizes analytical configurations into four main groups based on their operational principles and use cases, offering insights into method selection and performance characteristics. This article serves as a valuable resource for researchers and regulatory scientists seeking to apply HILIC in modern impurity profiling and quality control of pharmaceutical products. Full article

(This article belongs to the Special Issue Recent Advances in Chromatography for Pharmaceutical Analysis)

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13 pages, 2492 KB

Open AccessArticle

Interpreting Ring Currents from Hückel-Guided σ- and π-Electron Delocalization in Small Boron Rings

by Dumer S. Sacanamboy, Williams García-Argote, Rodolfo Pumachagua-Huertas, Carlos Cárdenas, Luis Leyva-Parra, Lina Ruiz and William Tiznado

Molecules 2025, 30(17), 3566; https://doi.org/10.3390/molecules30173566 (registering DOI) - 31 Aug 2025

Abstract

The aromaticity of small boron clusters remains under scrutiny due to persistent inconsistencies between magnetic and electronic descriptors. Here, we reexamine B₃⁻, B₃⁺, B₄, B₄²⁺, and B₄²⁻ using a multidimensional [...] Read more.

The aromaticity of small boron clusters remains under scrutiny due to persistent inconsistencies between magnetic and electronic descriptors. Here, we reexamine B₃⁻, B₃⁺, B₄, B₄²⁺, and B₄²⁻ using a multidimensional approach that integrates Adaptive Natural Density Partitioning, Electron Density of Delocalized Bonds, magnetically induced current density, and the z-component of the induced magnetic field. We introduce a model in which σ-aromaticity arises from two distinct delocalization topologies: a radial 2e⁻ σ-pathway and a tangential multicenter circuit formed by alternating filled and vacant sp² orbitals. This framework accounts for the evolution of aromaticity upon oxidation or reduction, preserving coherence between electronic structure and magnetic response. B₃⁻ features cooperative radial and tangential σ-delocalization, together with a delocalized 2e⁻ π-bond, yielding robust double aromaticity. B₃⁺ retains σ- and π-aromaticity, but only via a tangential 6e⁻ σ-framework, leading to a more compact delocalization and slightly attenuated ring currents. In B₄, the presence of a radial 2e⁻ σ-bond and a 4c–2e π-bond confers partial aromatic character, while the tangential 8e⁻ σ-framework satisfies the 4n rule and induces a paratropic current. In contrast, B₄²⁺ lacks the radial σ-component but retains a tangential 8e⁻ σ-circuit and a 2e⁻ 4c–2e π-bond, leading to a σ-antiaromatic and π-aromatic configuration. Finally, B₄²⁻, exhibits delocalized π- and σ-circuits, yielding consistent diatropic ring currents, which confirms its fully doubly aromatic nature. Altogether, this analysis underscores the importance of resolving σ-framework topology and demonstrates that, when radial and tangential contributions are correctly distinguished, Hückel’s rule remains a powerful tool for interpreting aromaticity in small boron rings. Full article

(This article belongs to the Special Issue Molecular Magnetic Response and Aromaticity)

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13 pages, 2689 KB

Open AccessArticle

A Novel Pattern Recognition Method for Non-Destructive and Accurate Origin Identification of Food and Medicine Homologous Substances with Portable Near-Infrared Spectroscopy

by Wei Liu, Ziqin Zhang, Yang Liu, Liwen Jiang, Pao Li and Wei Fan

Molecules 2025, 30(17), 3565; https://doi.org/10.3390/molecules30173565 (registering DOI) - 30 Aug 2025

Abstract

In this study, a novel pattern recognition method named boosting–partial least squares–discriminant analysis (Boosting-PLS-DA) was developed for the non-destructive and accurate origin identification of food and medicine homologous substances (FMHSs). Taking Gastrodia elata, Aurantii Fructus Immaturus, and Angelica dahurica as examples, [...] Read more.

In this study, a novel pattern recognition method named boosting–partial least squares–discriminant analysis (Boosting-PLS-DA) was developed for the non-destructive and accurate origin identification of food and medicine homologous substances (FMHSs). Taking Gastrodia elata, Aurantii Fructus Immaturus, and Angelica dahurica as examples, spectra of FMHSs from different origins were obtained by portable near-infrared (NIR) spectroscopy without destroying the samples. The identification models were developed with Boosting-PLS-DA, compared with principal component analysis (PCA) and partial least squares–discriminant analysis (PLS-DA) models. The model performances were evaluated using the validation set and an external validation set obtained one month later. The results showed that the Boosting-PLS-DA method can obtain the best results. For the analysis of Aurantii Fructus Immaturus and Angelica dahurica, 100% accuracies of the validation sets and external validation sets were obtained using Boosting-PLS-DA models. For the analysis of Gastrodia elata, Boosting-PLS-DA models showed significant improvements in external validation set accuracies compared to PLS-DA, reducing the risk of overfitting. Boosting-PLS-DA method combines the high robustness of ensemble learning with the strong discriminative capability of discriminant analysis. The generalizability will be further validated with a sufficiently large external validation set and more types of FMHSs. Full article

(This article belongs to the Special Issue Application of Spectroscopy for Drugs)

22 pages, 1988 KB

Open AccessArticle

Application of High-Quality Dried Olive with High Polyphenol Content for Bread Fortification: Effects on Nutritional, Technological, and Sensory Properties

by Jorge Saura-Martínez, Luis Tortosa-Díaz, Francisco José López-Avilés, Miguel Juárez-Marín, Asunción María Hidalgo and Fulgencio Marín-Iniesta

Molecules 2025, 30(17), 3564; https://doi.org/10.3390/molecules30173564 (registering DOI) - 30 Aug 2025

Abstract

New types of fortified breads have been developed from a new ingredient obtained by a two-step process for olive oil extraction, without external water addition, called high-quality dried olive (HQDO). HQDO is a minimally processed ingredient rich in phenolic compounds with beneficial health [...] Read more.

New types of fortified breads have been developed from a new ingredient obtained by a two-step process for olive oil extraction, without external water addition, called high-quality dried olive (HQDO). HQDO is a minimally processed ingredient rich in phenolic compounds with beneficial health properties. HQDO has been incorporated in different percentages (1% HDQO1, 5% HDQO5, 10% HDQO10, and control CON) to study how it affects the properties of bread. The effects on the texture and shelf-life extension of the breads have also been studied. The bread samples were evaluated by a trained panel in descriptive sensorial analysis (1–10 scale). Fortified breads improve their nutraceutical quality by increasing their phenolic content from 0.19 mg GAE g⁻¹ CON to 0.73 mg GAE g⁻¹ at HDQO10 (using the Folin–Ciocalteu method). Antioxidant activity was increased from 1.24 mg AAE g⁻¹ CON to 1.49 mg AAE g⁻¹ HDQO10 (using the DPPH method). In sensory properties, all fortified breads obtained a high punctuation with a rating near to seven or superior. In “Aroma” and “Aftertaste”, the fortified breads obtained superior ratings. Finally, in “Flavour”, except for HQDO10, all of them had values close to eight. HDQO1 and HDQO5 were selected for their equilibrium between nutritional qualities and sensorial evaluation. Full article

(This article belongs to the Special Issue Nutritional Properties, Sensory Profile and Bioactive Components of Food, 2nd Edition)

25 pages, 2476 KB

Open AccessArticle

Antioxidant Capacity, Volatile Profile, and Physical Properties Changes of Kohlrabi Treated with Onion and Beetroot Juices Using Vacuum Impregnation Process

by Magdalena Kręcisz, Marta Klemens, Joanna Kolniak-Ostek, Bogdan Stępień, Maciej Combrzyński and Aleks Latański

Molecules 2025, 30(17), 3563; https://doi.org/10.3390/molecules30173563 (registering DOI) - 30 Aug 2025

Abstract

The aim of the study was to use vacuum impregnation (VI) with onion and beetroot juices as a pre-treatment before drying to develop innovative dried kohlrabi products. Two modern drying techniques were used: freeze-drying (FD) and vacuum drying (VD). The physicochemical properties were [...] Read more.

The aim of the study was to use vacuum impregnation (VI) with onion and beetroot juices as a pre-treatment before drying to develop innovative dried kohlrabi products. Two modern drying techniques were used: freeze-drying (FD) and vacuum drying (VD). The physicochemical properties were determined, including color, water activity, dry matter, density, volumetric gel index, texture, antioxidant capacity, total phenolic content (TPC), and volatile organic compounds (VOCs). It was shown that vacuum impregnation reduced the color lightness and springiness of kohlrabi. In addition, vegetables after VI showed an increase in dry matter, water activity, bulk density, volume gel index, color attributes a* and b*, color difference, hardness, and chewiness. Furthermore, the pre-treatment allowed for the introduction of additional VOCs characteristic of onions (1-Heptene, 2-methyl-(19.81%), Pentyl formate (19.81%), and 4-(Methylthio)butyl isothiocyanate (18.22%) in kohlrabi with onion juice: dimethyl trisulfide, methyl prop(en)yl disulfide, and 3,5-diethyl-1,2,4-trithiolane) and beetroot (dimethyl trisulfide), myrcene. The vacuum impregnation process significantly increased antioxidant capacity and total polyphenol content compared to raw samples. The results of dry weight, water activity, density, TPC, antioxidant capacity and texture in the case of freeze-dried products confirm that FD is a more advantageous method. In addition, freeze-drying allowed for significant preservation of volatile compounds and the color of kohlrabi. The results indicate the potential of VI as a method for modifying the properties of kohlrabi and producing functional and innovative dried products. Full article

(This article belongs to the Special Issue Volatile Natural Products: Extraction, Characterization and Application)

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24 pages, 718 KB

Open AccessReview

Amelanchier Medik. Species: An Underutilized Source of Bioactive Compounds with Potential for Pharmacological and Nutraceutical Applications

by Sandra Saunoriūtė, Justinas Sukackas and Lina Raudonė

Molecules 2025, 30(17), 3562; https://doi.org/10.3390/molecules30173562 (registering DOI) - 30 Aug 2025

Abstract

Amelanchier Medik. (Rosaceae) is a genus of perennial, deciduous shrubs and trees distributed across temperate and boreal regions of the Northern Hemisphere. Traditionally, Native American communities used fruits, leaves, bark, and roots to treat digestive ailments, fevers, colds, inflammation, and to [...] Read more.

Amelanchier Medik. (Rosaceae) is a genus of perennial, deciduous shrubs and trees distributed across temperate and boreal regions of the Northern Hemisphere. Traditionally, Native American communities used fruits, leaves, bark, and roots to treat digestive ailments, fevers, colds, inflammation, and to promote general well-being. Scientific investigation began with molecular studies in 1946 and phytochemical research in 1978, with research activity on some Amelanchier species increasing substantially between 2010 and 2025. Fruits are rich in phenolic compounds—particularly flavonoids and anthocyanins—along with triterpenes, carotenoids, vitamins, and minerals. Pharmacological studies of selected species report antioxidant, anti-inflammatory, anticancer, antidiabetic, antibacterial, and antiviral activities. Despite extensive chemical profiling in several members of the genus, the biological and toxicological properties of Amelanchier remain insufficiently explored, and clinical evidence is lacking. This review synthesizes recent findings on the phytochemistry, medicinal applications, and biological effects of Amelanchier species, linking traditional knowledge with modern research and highlighting priorities for future biomedical investigation. Full article

(This article belongs to the Special Issue Exploring Bioactive Compounds in Foods and Nutrients for Human Health)

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14 pages, 2351 KB

Open AccessArticle

The Effect of 2′F-RNA on I-Motif Structure and Stability

by Cristina Ugedo, Arnau Domínguez, Irene Gómez-Pinto, Ramon Eritja, Carlos González and Anna Aviñó

Molecules 2025, 30(17), 3561; https://doi.org/10.3390/molecules30173561 (registering DOI) - 30 Aug 2025

Abstract

I-motifs are non-canonical, cytosine-rich DNA structures stabilized by hemiprotonated C•C⁺ base pairs, whose formation is highly pH-dependent. While certain chemical modifications can enhance i-motif stability, modifications at the sugar moiety often disrupt essential inter-strand contacts. In this study, we examine the structural [...] Read more.

I-motifs are non-canonical, cytosine-rich DNA structures stabilized by hemiprotonated C•C⁺ base pairs, whose formation is highly pH-dependent. While certain chemical modifications can enhance i-motif stability, modifications at the sugar moiety often disrupt essential inter-strand contacts. In this study, we examine the structural and thermodynamic impact of incorporating 2′-fluoro-ribocytidine (2′F-riboC) into i-motif-forming sequences derived from d(TCCCCC). Using a combination of UV, ¹H NMR, and ¹⁹F NMR spectroscopy, we demonstrate that full substitution with 2′F-riboC strongly destabilizes i-motif, whereas partial substitutions (one or two substitutions per strand) support well-folded structures at acidic pH (pH 5). High-resolution NMR structures reveal well-defined i-motif architectures with conserved C•C⁺ pairing and characteristic interstrand NOEs. Sugar conformational analysis reveals a predominant North pucker for cytosines, which directs the fluorine substituent toward the minor groove of the i-motif. ¹⁹F NMR further confirms slow exchange between folded and unfolded species, enabling the simultaneous detection of both under identical experimental conditions and, consequently, highlighting the utility of fluorine at the 2′ sugar position as a spectroscopic probe. These findings provide insights into fluorine-mediated modulation of i-motif stability and further extend the utility of ¹⁹F NMR in nucleic acid research. Full article

(This article belongs to the Special Issue Chemistry of Nucleic Acids: From Structure to Biological Interactions)

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16 pages, 2124 KB

Open AccessArticle

Nutritional, Thermal, and Energetic Characterization of Two Morphotypes of Andean Mashua (Tropaeolum Tuberosum Ruiz & Pavón) Flours from Peru

by Gilmar Peña-Rojas, Vidalina Andía-Ayme, Alberto Fernández-Torres, Juan Z. Dávalos-Prado and Oscar Herrera-Calderon

Molecules 2025, 30(17), 3560; https://doi.org/10.3390/molecules30173560 (registering DOI) - 30 Aug 2025

Abstract

Tropaeolum tuberosum (mashua) is a native Andean tuber recognized for its high nutritional and bioactive compound content. Among the various morphotypes, the black and yellow variants show potential differences in composition and functionality. This study aimed to compare the thermo-energetic, nutritional, and physicochemical [...] Read more.

Tropaeolum tuberosum (mashua) is a native Andean tuber recognized for its high nutritional and bioactive compound content. Among the various morphotypes, the black and yellow variants show potential differences in composition and functionality. This study aimed to compare the thermo-energetic, nutritional, and physicochemical characteristics of two morphotypes (black and yellow) of Tropaeolum tuberosum flour from the Peruvian Andes. Flours were obtained from tubers harvested in Ayacucho, Peru, and analyzed using elemental analysis for carbon, hydrogen, nitrogen, and sulfur (CHNS), inductively coupled plasma optical emission spectrometry (ICP-OES), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and bomb calorimetry. The empirical formula is CH_1.74O_0.91N_0.06S_0.005 for black mashua and CH_1.78O_0.₉₂N₀_.05S_0.005 for yellow mashua. Black flour exhibited higher protein (17.6% vs. 14.8%) and fat contents (8.0% vs. 6.7%), along with nearly double the iron content. Both flours showed similar starch granule morphology and gelatinization enthalpy (~2 J/g), but the black flour had higher gelatinization temperatures. Calorimetric analysis revealed a greater net calorific value (qNCV) in black mashua flour (4157 ± 22 kcal/kg) than in yellow flour (4022 ± 19 kcal/kg). The thermogravimetric profiles indicated good thermal stability with approximately 30% residual mass. These findings suggested that black mashua flour possesses superior nutritional and energy characteristics, supporting its application in functional food formulations and energy-rich gluten-free products. Full article

(This article belongs to the Special Issue Advances in Physicochemical Properties of Innovative Food Products During Processing)

32 pages, 2911 KB

Open AccessReview

Selective Deoxygenation of Biomass Polyols into Diols

by Juan Carlos Serrano-Ruiz

Molecules 2025, 30(17), 3559; https://doi.org/10.3390/molecules30173559 (registering DOI) - 30 Aug 2025

Abstract

The transition to a sustainable chemical industry necessitates efficient valorization of biomass, with polyols serving as versatile, renewable feedstocks. This comprehensive review, focusing on advancements within the last five years, critically analyzes the selective hydrogenolysis of key biomass-derived polyols—including glycerol, erythritol, xylitol, and [...] Read more.

The transition to a sustainable chemical industry necessitates efficient valorization of biomass, with polyols serving as versatile, renewable feedstocks. This comprehensive review, focusing on advancements within the last five years, critically analyzes the selective hydrogenolysis of key biomass-derived polyols—including glycerol, erythritol, xylitol, and sorbitol—into valuable diols. Emphasis is placed on the intricate catalytic strategies developed to control C–O bond cleavage, preventing undesired C–C scission and cyclization. The review highlights the design of bifunctional catalysts, often integrating noble metals (e.g., Pt, Ru, Ir) with oxophilic promoters (e.g., Re, W, Sn) on tailored supports (e.g., TiO₂, Nb₂O₅, N-doped carbon), which have led to significant improvements in selectivity towards specific diols such as 1,2-propanediol (1,2-PD), 1,3-propanediol (1,3-PD), and ethylene glycol (EG). While substantial progress in mechanistic understanding and catalyst performance has been achieved, challenges persist regarding catalyst stability under harsh hydrothermal conditions, the economic viability of noble metal systems, and the processing of complex polyol mixtures from lignocellulosic hydrolysates. Future directions for this field underscore the imperative for more robust, cost-effective catalysts, advanced computational tools, and intensified process designs to facilitate industrial-scale production of bio-based diols. Full article

(This article belongs to the Section Materials Chemistry)

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18 pages, 3815 KB

Open AccessArticle

Electric Field-Driven Modulation of Nanomechanical Interactions Between Tyrosine Kinase Inhibitors and Human Serum Albumin: Insights from AFM-Based Force Spectroscopy

by Yuna Fu, Jianhua Wang, Di Gu and Letian Zhang

Molecules 2025, 30(17), 3558; https://doi.org/10.3390/molecules30173558 (registering DOI) - 30 Aug 2025

Abstract

Electric fields are emerging as powerful tools to actively regulate biomolecular interactions at biointerfaces. In this study, we investigated how varying electric field strengths (0–100 mV/mm) influence the interfacial interaction between human serum albumin (HSA) and six tyrosine kinase inhibitors (TKIs): imatinib, bosutinib, [...] Read more.

Electric fields are emerging as powerful tools to actively regulate biomolecular interactions at biointerfaces. In this study, we investigated how varying electric field strengths (0–100 mV/mm) influence the interfacial interaction between human serum albumin (HSA) and six tyrosine kinase inhibitors (TKIs): imatinib, bosutinib, dasatinib, nilotinib, ponatinib, and radotinib. Using atomic force microscopy (AFM), we quantified changes in adhesion force, specific (F_i) and non-specific (F₀) force, friction behavior, and protein morphology. Increasing field strength led to significant reductions in adhesion force (22–47%), F_i (27–44%), F₀ (38–53%), friction force (38–67%) and constant-load friction force (43–54%), along with decreased protein average surface height and roughness, indicating electric field-induced molecular compaction and interface smoothing. Notably, more hydrophobic TKIs showed greater responsiveness. These findings highlight the potential of electric fields to modulate protein–drug interactions in a controllable manner, offering a new strategy for the development of electrically tunable drug delivery systems and smart biomedical interfaces. Full article

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