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A Comprehensive Guide to Enzyme Immobilization: All You Need to Know
Nanomaterials for Energy Storage Systems—A Review
One-Component Catalytic Electrodes from Metal–Organic Frameworks Covalently Linked to an Anion Exchange Ionomer
Seeking Correlation Among Porin Permeabilities and Minimum Inhibitory Concentrations Through Machine Learning: A Promising Route to the Essential Molecular Descriptors
Hydrochar from Agricultural Waste as a Biobased Support Matrix Enhances the Bacterial Degradation of Diethyl Phthalate

Journal Description

Molecules

Molecules is the leading international, peer-reviewed, open access journal of chemistry. Molecules is published semimonthly online by MDPI. The International Society of Nucleosides, Nucleotides & Nucleic Acids (IS3NA), the Spanish Society of Medicinal Chemistry (SEQT) and the International Society of Heterocyclic Chemistry (ISHC) are affiliated with Molecules and their members receive a discount on the article processing charges.

Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
High Visibility: indexed within Scopus, SCIE (Web of Science), PubMed, MEDLINE, PMC, Reaxys, CaPlus / SciFinder, MarinLit, AGRIS, and other databases.
Journal Rank: JCR - Q2 (Chemistry, Multidisciplinary) / CiteScore - Q1 (Chemistry (miscellaneous))
Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 15.1 days after submission; acceptance to publication is undertaken in 2.4 days (median values for papers published in this journal in the second half of 2024).
Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
Sections: published in 25 topical sections.
Testimonials: See what our editors and authors say about Molecules.
Companion journal: Foundations.
Journal Cluster of Chemical Reactions and Catalysis: Catalysts, Chemistry, Electrochem, Inorganics, Molecules, Organics, Oxygen, Photochem, Reactions, Sustainable Chemistry.

Impact Factor: 4.2 (2023); 5-Year Impact Factor: 4.6 (2023)

Imprint Information Journal Flyer Open Access ISSN: 1420-3049

Latest Articles

14 pages, 3746 KiB

Open AccessArticle

Theoretical Insights into the Impact of Pyrrole and Imidazole Substituents on the BODIPY Chromophore

by Patrycja Piękoś, Paweł Lipkowski, Wim Dehaen, Robert Wieczorek and Aleksander Filarowski

Molecules 2025, 30(10), 2209; https://doi.org/10.3390/molecules30102209 (registering DOI) - 18 May 2025

This paper concerns the in silico studies of the influence of heterocyclic substituents as well as their protonated and deprotonated forms on the spectral characteristics of BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) dyes. Computational studies were carried out in order to reveal the most effective [...] Read more.

This paper concerns the in silico studies of the influence of heterocyclic substituents as well as their protonated and deprotonated forms on the spectral characteristics of BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) dyes. Computational studies were carried out in order to reveal the most effective method of modeling of the spectral features of fluorescent BODIPY dyes. To perform these studies, the pyrrole and imidazole derivatives of BODIPY dyes were selected, and their spectral features were investigated with DFT and TD-DFT calculations. The calculations showed that the deprotonation of the substituents leads to a bathochromic shift of the calculated absorption wavelength, while the protonation (imidazole derivative) brings about a hypsochromic shift with respect to the neutral form of the dye. The calculated spectral characteristics, considering the influence of the solvent polarity (PCM model), were correlated with the

E_{T}^{N}

solvatochromic parameter. These correlations show that the increase in the solvent polarity causes a hypsochromic shift of the calculated absorption and emission wavelengths, whereas the bathochromic shift of the wavelengths is observed for the protonated form. Full article

(This article belongs to the Special Issue Quantum Chemical Calculations of Molecular Reaction Processes)

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14 pages, 3449 KiB

Open AccessArticle

Characterization of Terpene Synthases Reveals the Diversity of Terpenoids in Andrographis paniculata

by Junhao Tang, Ying Ma, Yujun Zhao, Xiaohui Ma and Jian Wang

Molecules 2025, 30(10), 2208; https://doi.org/10.3390/molecules30102208 (registering DOI) - 18 May 2025

Terpenoids have significant biological activity and good clinical efficacy and are important for defence and physiological regulation in plants. Andrographolide and similar labdane-related diterpenoids have been isolated and characterized as the main medicinal constituents of drugs from Andrographis paniculata. To better study [...] Read more.

Terpenoids have significant biological activity and good clinical efficacy and are important for defence and physiological regulation in plants. Andrographolide and similar labdane-related diterpenoids have been isolated and characterized as the main medicinal constituents of drugs from Andrographis paniculata. To better study the diversity of terpenoids of A. paniculata, a total of 39 ApTPSs were screened, and 27 full-length genes encoding ApTPSs were obtained. The results showed that ApTPS4 could convert GGPP to ent-CPP and that ApTPS5 could convert ent-CPP to kaurene. This study first identified six sesquiterpene synthases with biological activity and also indicated the presence of sesquiterpenes with multiple skeletons in A. paniculata. The increase in the number of ent-copalyl diphosphate synthases and the loss of biological function by most sesquiterpene synthases and monoterpene synthases may explain why diterpenoids are the main specific metabolites in A. paniculata compared with the metabolites produced by AtTPSs found in the Arabidopsis thaliana genome. As revealed by site-directed mutagenesis, 533Val of ApTPS16 is an important site for maintaining the single main product capability, and 534Tyr of ApTPS17 may also be more important. The ApTPS17 Y534V mutation caused it to lose its main biological function. This study characterized a novel ent-copalyl diphosphate synthase and six sesquiterpene synthases. This provided evidence for the existence of other terpenoids and revealed the diversity of chemical components, providing a reference for future pharmacological research for A. paniculata. Full article

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20 pages, 4913 KiB

Open AccessArticle

Protective Role of Whey Protein Isolate on MPP⁺-Induced Differentiation of SH-SY5Y Cells by Modulating the Nrf2 Antioxidant Pathway

by Panlekha Rungruang, Morakot Sroyraya and Veerawat Sansri

Molecules 2025, 30(10), 2207; https://doi.org/10.3390/molecules30102207 (registering DOI) - 18 May 2025

The pathogenesis of Parkinson’s disease (PD) consists of the apoptosis of dopaminergic neurons in the substantia nigra pars compacta (SNpc) due to oxidative stress. The present study aimed to evaluate the potential antioxidant activity of whey protein isolate (WPI) in PD models, using [...] Read more.

The pathogenesis of Parkinson’s disease (PD) consists of the apoptosis of dopaminergic neurons in the substantia nigra pars compacta (SNpc) due to oxidative stress. The present study aimed to evaluate the potential antioxidant activity of whey protein isolate (WPI) in PD models, using neurotoxin-exposed SH-SY5Y cells differentiated into dopaminergic-like neurons. Our research shows that WPI’s high glutamic acid, aspartic acid, and leucine contribute to its antioxidant and neuroprotective effects, with glutamic acid crucial for glutathione synthesis. In vitro studies found that WPI, at concentrations of 5–1000 µg/mL, is non-toxic to differentiated SH-SY5Y cells. Notably, the lowest con-centration of WPI (5 µg/mL) significantly decreased intracellular reactive oxygen species (ROS) levels in these cells following a 24 h co-treatment with 1-methyl-4-phenylpyridinium (MPP⁺). The antioxidant effects of WPI were also confirmed by the increased expression of HO1 and GPx antioxidant enzymes, which are Nrf2 pathway target genes and were evaluated by real-time PCR. Furthermore, Nrf2 nuclear translocation in the differentiated SH-SY5Y cells was also increased when the cells were exposed to 5 µg/mL of WPI with MPP⁺. These results together suggest that WPI has antioxidant effects on dopaminergic-like neurons in a Parkinson’s disease model. Full article

(This article belongs to the Special Issue Feature Papers in Food Chemistry—3rd Edition)

10 pages, 1778 KiB

Open AccessArticle

Supercooling Behavior of 2-Amino-2-methyl-1,3-propanediol for Thermal Energy Storage

by Xuelian Wang, Jin Bai, Xian Zhang, Xiaobo Shen, Zhengrong Xia and Haijun Yu

Molecules 2025, 30(10), 2206; https://doi.org/10.3390/molecules30102206 (registering DOI) - 18 May 2025

With the increasing demand for thermal management in electronic devices, highly efficient and controllable phase change materials have attracted significant attention. The compound 2-amino-2-methyl-1,3-propanediol (AMPD), as a solid–solid phase change material, exhibits remarkable supercooling behavior and a high latent heat storage (ΔH [...] Read more.

With the increasing demand for thermal management in electronic devices, highly efficient and controllable phase change materials have attracted significant attention. The compound 2-amino-2-methyl-1,3-propanediol (AMPD), as a solid–solid phase change material, exhibits remarkable supercooling behavior and a high latent heat storage (ΔH_endo = 247.9 J/g). However, its phase transition kinetics and mechanically triggered properties have not been systematically investigated. In this study, the phase transition behavior of AMPD under different cooling rates and thermal cycling conditions was systematically analyzed using differential scanning calorimetry (DSC). Furthermore, the mechanical triggering characteristic of AMPD under a supercooled state was also studied. The results demonstrated that AMPD can maintain a supercooled state for an extended period, and the exothermic enthalpy change (ΔH_exo) increased by 17.8% (from 154.1 to 181.6 J/g) during thermal cycling. Additionally, mechanical triggering could induce rapid heat release from AMPD, enabling the on-demand regulation of heat utilization. This study revealed that AMPD enables stable supercooling and controllable heat release via thermal or mechanical triggers, offering a novel strategy for tunable solid–solid phase change materials. Full article

(This article belongs to the Special Issue Novel Electrode Materials for Rechargeable Batteries, 2nd Edition)

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13 pages, 2272 KiB

Open AccessFeature PaperArticle

Zn₂GeO₄@CeO₂ Core@Shell Nanorods for Efficient Photocatalytic CO₂ Reduction

by Jin Sun, Yunxia Bai, Xilan Feng, Dapeng Liu and Yu Zhang

Molecules 2025, 30(10), 2205; https://doi.org/10.3390/molecules30102205 (registering DOI) - 18 May 2025

The enduring problem of CO₂ emissions and their consequent influence on the earth’s atmosphere has captured the attention of researchers. Photocatalytic CO₂ reduction holds great significance; however, it is constrained by the effect of carrier recombination. Simultaneously, the structural modification of [...] Read more.

The enduring problem of CO₂ emissions and their consequent influence on the earth’s atmosphere has captured the attention of researchers. Photocatalytic CO₂ reduction holds great significance; however, it is constrained by the effect of carrier recombination. Simultaneously, the structural modification of heterojunction catalysts has emerged as a promising approach to boost the photocatalytic performance. Herein, Zn₂GeO₄@CeO₂ core@shell nanorods were prepared by a simple self-assembly method for photocatalytic CO₂ reduction. The thickness of the CeO₂ shell can be regulated rapidly and conveniently. The photocatalytic results indicate that the structure regulation could affect the photocatalytic performance by controlling the amount of active sites and the shielding effect. X-ray photoelectron spectroscopy (XPS) and Mott–Schottky analyses reveal that Zn₂GeO₄ and CeO₂ formed Type-I heterojunctions, which prolonged the lifetime of the photogenerated carriers. The CO₂ adsorption and activation capacities of CeO₂ also exert a beneficial influence on the progress of CO₂ photoreduction, thus enabling efficient photocatalytic CO₂ reduction. Moreover, the in situ FT-IR spectra show that Zn₂GeO₄@CeO₂ suppresses the formation of byproduct intermediates and shows higher CO selectivity. The best sample of Zn₂GeO₄@0.07CeO₂ can exhibit a CO yield of as high as 1190.9 μmol g⁻¹ h⁻¹. Full article

(This article belongs to the Section Materials Chemistry)

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16 pages, 18939 KiB

Open AccessArticle

QuEChERS and UPLC-MS/MS-Based Quantification of Human Plasma of Eight Nucleoside Reverse Transcriptase Inhibitors and Platinum Anticancer Drugs for Hepatocellular Carcinoma

by Yanan Liu, Jiangning Peng, Yan Liang, Yilin Li, Xiaolan Zhen and Hui Li

Molecules 2025, 30(10), 2204; https://doi.org/10.3390/molecules30102204 (registering DOI) - 18 May 2025

Nucleoside reverse transcriptase inhibitors (NRTIs) and platinum-based chemotherapeutics are widely utilized in cancer treatment. Evidence suggests that drug plasma concentrations are closely linked to both therapeutic efficacy and the risk of adverse effects. Consequently, developing therapeutic drug monitoring (TDM) methods is essential. Here, [...] Read more.

Nucleoside reverse transcriptase inhibitors (NRTIs) and platinum-based chemotherapeutics are widely utilized in cancer treatment. Evidence suggests that drug plasma concentrations are closely linked to both therapeutic efficacy and the risk of adverse effects. Consequently, developing therapeutic drug monitoring (TDM) methods is essential. Here, an effective procedure utilizing QuEChERS (Quick, Easy, Cheap, Effective, Rugged, and Safe) techniques for preparing samples and UPLC-MS/MS for simultaneously measuring eight NRTIs and platinum-based drugs in human plasma is described. Chromatographic separation was conducted with an Agilent Eclipse Plus C18 column (4.6 × 100 mm, 3.5 μm) with acetonitrile with 0.1% formic acid as Phase A and 0.1% formic acid in water as Phase B, achieving complete separation within 10 min. The target analytes—lamivudine, telbivudine, emtricitabine, entecavir, tenofovir, nedaplatin, oxaliplatin, and adefovir dipivoxil—exhibited strong linearity within the 10–1000 ng/mL and 1–100 ng/mL ranges, showing correlations (r²) ≥ 0.9962. The method demonstrated excellent accuracy (−6.72% to 7.82%) and selectivity (84.53%–110.49%), as well as satisfactory recovery and stability. Overall, this analytical approach can be used to detect the combination of eight NRTIs and platinum-based drugs in human plasma. This method enables plasma drug-level monitoring in real time, with applications for individualized treatment approaches. Full article

(This article belongs to the Section Analytical Chemistry)

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24 pages, 2590 KiB

Open AccessReview

Flavanones as Modulators of Gut Microbiota and Cognitive Function

by Natalia Cichon, Rafał Szelenberger, Maksymilian Stela, Marcin Podogrocki, Leslaw Gorniak and Michal Bijak

Molecules 2025, 30(10), 2203; https://doi.org/10.3390/molecules30102203 (registering DOI) - 18 May 2025

Flavanones, a key subclass of flavonoids, exhibit a wide range of biological activities, including antioxidant, anti-inflammatory, and neuroprotective properties. Predominantly found in citrus fruits, they occur in both aglycone and glycosylated forms, undergoing extensive metabolic transformation upon ingestion. Recent evidence suggests that flavanones, [...] Read more.

Flavanones, a key subclass of flavonoids, exhibit a wide range of biological activities, including antioxidant, anti-inflammatory, and neuroprotective properties. Predominantly found in citrus fruits, they occur in both aglycone and glycosylated forms, undergoing extensive metabolic transformation upon ingestion. Recent evidence suggests that flavanones, such as naringenin and hesperidin, influence gut microbiota composition, fostering a balance between beneficial and pathogenic bacterial populations. The gut microbiota plays a pivotal role in regulating the gut–brain axis, impacting cognitive function through the production of short-chain fatty acids (SCFAs), neurotransmitters, and anti-inflammatory cytokines. The modulation of the gut microbiome by flavanones has been associated with improvements in cognitive performance and a reduced risk of neurodegenerative disorders. This review provides a comprehensive analysis of the characteristics of major flavanones, their metabolic pathways, and their impact on gut microbiota and cognitive function. It covers the fundamental mechanisms through which flavanones exert their effects, as well as their potential therapeutic applications for brain health and neuroprotection. Despite promising findings, further research is needed to determine optimal dosages, strategies to enhance bioavailability, and long-term safety profiles. Full article

(This article belongs to the Special Issue Effects of Functional Foods and Dietary Bioactives on Human Health)

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14 pages, 3226 KiB

Open AccessArticle

Physical, Chemical, and Enzymatic Pretreatment of Spent Hops and Its Impact on Xanthohumol Extraction Yield

by Aleksandra Modzelewska, Mateusz Jackowski and Anna Trusek

Molecules 2025, 30(10), 2200; https://doi.org/10.3390/molecules30102200 (registering DOI) - 18 May 2025

Spent hops from the supercritical extraction process represent a valuable source of xanthohumol (XN), a prenylated flavonoid with demonstrated anticancer, antidiabetic, antibacterial, and anti-inflammatory properties. However, XN is thermally sensitive and readily isomerizes into the less bioactive iso-XN at elevated temperatures, necessitating mild [...] Read more.

Spent hops from the supercritical extraction process represent a valuable source of xanthohumol (XN), a prenylated flavonoid with demonstrated anticancer, antidiabetic, antibacterial, and anti-inflammatory properties. However, XN is thermally sensitive and readily isomerizes into the less bioactive iso-XN at elevated temperatures, necessitating mild extraction conditions. Previous studies have shown that the pretreatment of plant biomass can enhance the extraction efficiency of bioactive compounds. In this study, various pretreatment methods—including physical (freeze–thaw, ultrasound, and microwave), chemical (acid and base hydrolysis), and enzymatic approaches—were applied to spent hops prior to extraction, and XN yields were compared to those obtained from untreated samples. The experiments, performed in triplicate, yielded meaningful results which helped understand the raw material’s behavior in applied conditions. Due to the compound’s high thermal sensitivity, ultrasound and microwave pretreatments require precise control to prevent excessive temperature increases, making low-temperature methods more suitable. Additionally, exposure to elevated pH adversely affected XN extraction efficiency, limiting the applicability of strong alkaline pretreatments. Among the evaluated methods, freeze–thaw pretreatment proved to be a simple and effective strategy, enhancing XN extraction yields by up to 10.7 ± 0.7% through the optimization of soaking time, the solid-to-liquid ratio, and the thawing temperature. Identifying an inexpensive and efficient pretreatment method could reduce extraction time while improving yield, contributing to the sustainable utilization of spent hops as an XN source. Full article

(This article belongs to the Special Issue Food Bioactive Compounds: Chemical Challenges and Opportunities, 2nd Edition)

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27 pages, 1392 KiB

Open AccessArticle

Design and Evaluation of a Crosslinked Chitosan-Based Scaffold Containing Hyaluronic Acid for Articular Cartilage Reconstruction

by Salim Hamidi, Mickael Maton, Feng Hildebrand, Valérie Gaucher, Cédric Bossard, Frédéric Cazaux, Jean Noel Staelens, Nicolas Blanchemain and Bernard Martel

Molecules 2025, 30(10), 2202; https://doi.org/10.3390/molecules30102202 (registering DOI) - 17 May 2025

Polymeric scaffolds are promising in tissue engineering due to their structural similarity to extracellular matrix components. This study aimed to design freeze-dried hydrogels based on chitosan (CHT) and hyaluronic acid (HA). Chitosan-based gels were crosslinked with oxidized maltodextrin (MDo) before the freeze-drying step, [...] Read more.

Polymeric scaffolds are promising in tissue engineering due to their structural similarity to extracellular matrix components. This study aimed to design freeze-dried hydrogels based on chitosan (CHT) and hyaluronic acid (HA). Chitosan-based gels were crosslinked with oxidized maltodextrin (MDo) before the freeze-drying step, resulting in spongy porous scaffolds. Based on the state-of-the-art, our hypothesis was that crosslinking would increase scaffold stiffness and delay the degradation of the CHT:HA resorbable scaffolds swelled in a hydrated physiological environment. The physicochemical and mechanical properties of crosslinked CHT- and CHT:HA-based scaffolds were analyzed. Hygroscopic and swelling behavior were assessed using dynamic vapor sorption analysis and batch studies. Degradation was evaluated under different conditions, including in phosphate-buffered saline (PBS), PBS with lysozyme, and lactic acid solutions, to investigate scaffold resistance against enzymatic and acidic degradation. The porosity of the spongy materials was characterized using scanning electron microscopy, while dynamic mechanical analysis provided information on the mechanical properties. Crosslinked scaffolds showed reduced swelling, slower degradation rates, and increased stiffness, confirming MDo as an effective crosslinking agent. Scaffolds loaded with ciprofloxacin (CFX) demonstrated their ability to deliver therapeutic agents, as the CFX loading capacity was promoted by CHT–CFX interactions. Microbiologic investigation confirmed the results. Finally, cytotoxicity tests displayed no toxicity. In conclusion, MDo-crosslinked CHT and CHT:HA scaffolds exhibit enhanced stability, functionality, and mechanical performance, making them promising for cartilage tissue engineering. Full article

(This article belongs to the Special Issue Chitosan, Chitosan Derivatives, Polysaccharides and Their Applications—2nd Edition)

26 pages, 6425 KiB

Open AccessReview

Review of Recent Advances in Thiazolidin-4-One Derivatives as Promising Antitubercular Agents (2021–Present)

by Wiktoria Drzał and Nazar Trotsko

Molecules 2025, 30(10), 2201; https://doi.org/10.3390/molecules30102201 (registering DOI) - 17 May 2025

Tuberculosis (TB) remains one of the leading causes of mortality worldwide, exacerbated by the emergence of multidrug-resistant (MDR) and extensively drug-resistant (XDR) Mycobacterium tuberculosis strains. In the pursuit of novel therapeutic strategies, thiazolidin-4-one derivatives have gained significant attention due to their structural diversity [...] Read more.

Tuberculosis (TB) remains one of the leading causes of mortality worldwide, exacerbated by the emergence of multidrug-resistant (MDR) and extensively drug-resistant (XDR) Mycobacterium tuberculosis strains. In the pursuit of novel therapeutic strategies, thiazolidin-4-one derivatives have gained significant attention due to their structural diversity and broad-spectrum biological activities. This review provides a comprehensive summary of recent advances (2021–present) in the synthesis, structure–activity relationship (SAR), and mechanisms of action of thiazolidin-4-one derivatives as promising antitubercular agents. A detailed discussion of synthetic pathways is presented, including classical and multi-component reactions leading to various subclasses such as thiazolidine-2,4-diones, rhodanines, and pseudothiohydantoins. The SAR analysis highlights key functional groups that enhance antimycobacterial activity, such as halogen substitutions and heterocyclic linkers, while molecular docking and in vitro studies elucidate interactions with key Mtb targets including InhA, MmpL3, and DNA gyrase. Several compounds demonstrate potent inhibitory effects with MIC values lower than or comparable to first-line TB drugs, alongside favorable cytotoxicity profiles. These findings underscore the potential of thiazolidin-4-one scaffolds as a valuable platform for the development of next-generation antitubercular therapeutics. Full article

(This article belongs to the Special Issue Design, Synthesis, and Analysis of Potential Drugs, 3rd Edition)

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18 pages, 701 KiB

Open AccessArticle

Development of High-Pressure Extraction and Automatic Steam Distillation Methods for Aronia mitschurinii, Juvenile Ginger, and Holy Basil Plants

by Sara Lahoff, Ezra E. Cable, Ryan Buzzetto-More and Victoria V. Volkis

Molecules 2025, 30(10), 2199; https://doi.org/10.3390/molecules30102199 (registering DOI) - 17 May 2025

Sample preparation is the most time-consuming part of phytochemical, agricultural chemical, and food science studies and is constantly being improved. This includes the development of modern extraction methods, such as high-pressure extraction and automatic steam distillation. These methods feature high reproducibility, low time [...] Read more.

Sample preparation is the most time-consuming part of phytochemical, agricultural chemical, and food science studies and is constantly being improved. This includes the development of modern extraction methods, such as high-pressure extraction and automatic steam distillation. These methods feature high reproducibility, low time consumption, and the ability to run several parallel samples. However, the ideal parameters for processing plant materials using these methods have not been fully explored. These parameters include those that produce the highest yield and those that produce yields comparable to less modern extraction techniques, which would allow for a comparison of data to a wide range of preexisting data obtained from plant materials in different growing locations and climates. As such, this study examined extracts produced by reflux extraction, high-pressure extraction, and traditional and automatic steam distillation for three plants: aronia, holy basil, and juvenile ginger. High-pressure extraction methods were developed to produce extracts similar to those produced by reflux extraction, while automatic distillation methods were developed to produce high essential oil yields. The automatic steam distillation yields were 55.81 ± 1.97 mg/g of holy basil, 61.52 ± 0.61 mg/g of ginger, and 45.79 ± 1.38 mg/g of aronia. The high-pressure extraction yields were 11.09 ± 1.46 mg GAE/g of holy basil, 154.50 ± 17.10 mg of anthocyanins/mL of aronia, 6.60 ± 0.55 mg GAE/g of ginger, and 3.27 ± 0.25 mg GAE/g of ginger. These were compared to reflux yields of 32.71 ± 5.22 mg GAE/g of holy basil, 253.00 ± 39.56 mg of anthocyanin /mL of aronia, and 3.34 ± 2.07 mg GAE/g of ginger. Full article

(This article belongs to the Special Issue Exploring the Natural Antioxidants in Foods)

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23 pages, 2493 KiB

Open AccessFeature PaperArticle

Application of Liquid Chromatography–Mass Spectrometry-Based Untargeted Metabolomics to Reveal Metabolites Related to Antioxidant Activity in Buckwheat Honey

by Emilia Pogoda and Piotr Marek Kuś

Molecules 2025, 30(10), 2198; https://doi.org/10.3390/molecules30102198 (registering DOI) - 17 May 2025

Buckwheat honey is known for its high antioxidant activity, yet the compounds responsible for this effect have not been fully identified. This study used LC-MS-based untargeted metabolomics to investigate the metabolite profile of buckwheat honey and its relationship with antioxidant activity and total [...] Read more.

Buckwheat honey is known for its high antioxidant activity, yet the compounds responsible for this effect have not been fully identified. This study used LC-MS-based untargeted metabolomics to investigate the metabolite profile of buckwheat honey and its relationship with antioxidant activity and total phenolic content, assessed by DPPH, FRAP, and Folin–Ciocalteu assays. A key objective was also to optimize data preprocessing parameters to improve the accuracy and robustness of metabolomic analyses. Multivariate analyses (PCA, OPLS-DA) effectively differentiated honey samples with high and low antioxidant potential. A total of 43 features were associated with increased antioxidant activity and about 30 compounds, including organic acids, free amino acids, and Amadori compounds—early Maillard reaction products—were identified. The amounts of most of these compounds exhibited strong positive correlation (r > 0.8) with measured antioxidant potential. These findings suggest that, in addition to polyphenols, other compound classes such as melanoidin precursors known as transition metal chelators significantly contribute to the antioxidant properties of buckwheat honey. This approach provides valuable insight into the bioactive composition of honey and supports the identification of potential antioxidant markers. Full article

(This article belongs to the Special Issue Extraction and Antioxidant Activity of Bee Products)

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19 pages, 3570 KiB

Open AccessArticle

Effect of β-Cyclodextrin on the Aggregation Behavior of Sodium Deoxycholate and Sodium Cholate in Aqueous Solution

by Vesna Tepavčević, Zita Farkaš Agatić, Ana Pilipović, Gorana Puača and Mihalj Poša

Molecules 2025, 30(10), 2197; https://doi.org/10.3390/molecules30102197 (registering DOI) - 17 May 2025

This study investigated the influence of β-cyclodextrin (βCD) on the micellization behavior of two bile salt surfactants, sodium deoxycholate (NaDC) and sodium cholate (NaC), in aqueous solutions. Tensiometry, conductometric, and spectrofluorimetric techniques were employed to determine critical micelle concentrations (CMCs) in the presence [...] Read more.

This study investigated the influence of β-cyclodextrin (βCD) on the micellization behavior of two bile salt surfactants, sodium deoxycholate (NaDC) and sodium cholate (NaC), in aqueous solutions. Tensiometry, conductometric, and spectrofluorimetric techniques were employed to determine critical micelle concentrations (CMCs) in the presence of varying concentrations of βCD, as well as in the presence of inorganic salts (NaCl and CsCl). The results showed that βCD forms inclusion complexes with both bile salts, leading to an increase in their CMCs, consistent with a competitive interaction between micelle formation and complexation. The inclusion constants, determined graphically, revealed stronger complexation for NaDC than NaC, attributed to differences in hydrophobic surface area. Salt addition decreased the CMC of both surfactants, with CsCl having a more pronounced effect. However, salt presence also modulated the inclusion complex formation, suggesting specific ion effects influence the availability and behavior of βCD. These findings contribute to the understanding of bile salt–cyclodextrin interactions and their modulation by electrolytes, with implications for drug delivery and supramolecular chemistry. Full article

(This article belongs to the Special Issue Bioactive Compounds Encapsulation System: Design and Applications)

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15 pages, 1668 KiB

Open AccessArticle

Metal Uptake by Birches and Scots Pines Grown on a Porcelain Landfill

by Michaela Zeiner, Viktor Sjöberg and Helena Olsman

Molecules 2025, 30(10), 2196; https://doi.org/10.3390/molecules30102196 (registering DOI) - 17 May 2025

Potentially toxic elements (PTEs) have steadily become a serious environmental problem, especially regarding brownfields chosen for reuse, e.g., as a residential area. “Norra Hamnstaden” in Lidköping (Sweden) has a long history of industrial activity, including porcelain production with the resultant industrial waste deposited [...] Read more.

Potentially toxic elements (PTEs) have steadily become a serious environmental problem, especially regarding brownfields chosen for reuse, e.g., as a residential area. “Norra Hamnstaden” in Lidköping (Sweden) has a long history of industrial activity, including porcelain production with the resultant industrial waste deposited close by resulting in elevated levels of metals used for porcelain glazes, especially lead. To estimate the bioavailability of twelve PTEs (As, Ba, Pb, Cd, Co, Cu, Cr, Mn, Mo, Ni, V, Zn), their uptake by birches (Betula pendula) as well as Scots pines (Pinus sylvestris) was investigated through analyzing their leaves. Sampling was carried out on five trees once per month in the period from May to August. Different uptake patterns were observed for birches and pines, for the latter even varying with age. The birch samples showed higher contents of nickel, cobalt, molybdenum, and lead compared to the reference trees. Also, the pine needles had elevated lead levels, although by a lower factor. Birch leaves revealed surprising patterns of elevated element bioaccumulation factors, with barium reaching up to eight, offering the possibility to limit analyses to plant material for risk assessments instead of soil analysis. Full article

(This article belongs to the Special Issue Analytical Methods for Food and Environmental Pollutants: Current and Future Perspectives)

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12 pages, 3483 KiB

Open AccessArticle

A Cascade Bilayer Electron-Transporting Layer for Enhanced Performance and Stability of Self-Powered All-Inorganic Perovskite Photodetectors

by Yu Hyun Kim and Jae Woong Jung

Molecules 2025, 30(10), 2195; https://doi.org/10.3390/molecules30102195 (registering DOI) - 17 May 2025

This study aims to enhance optoelectronic properties of all-inorganic perovskite photodetectors (PDs) by incorporating a bilayer electron transport layer (ETL). The bilayer ETL composed of SnO₂ and ZnO effectively optimizes energy level alignment at the interface, facilitating efficient electron extraction from the [...] Read more.

This study aims to enhance optoelectronic properties of all-inorganic perovskite photodetectors (PDs) by incorporating a bilayer electron transport layer (ETL). The bilayer ETL composed of SnO₂ and ZnO effectively optimizes energy level alignment at the interface, facilitating efficient electron extraction from the CsPbI₂Br perovskite layer while suppressing shunt pathways. Additionally, it enhances interfacial properties by mitigating defects and minimizing dark current leakage, thereby improving overall device performance. As a result, the bilayer ETL-based PDs exhibit broadband photoresponsivity in 300 to 700 nm with a responsivity of 0.45 A W⁻¹ and a specific detectivity of 9 × 10¹³ Jones, outperforming the single-ETL devices. Additionally, they demonstrate stable cyclic photoresponsivity with fast response times (14 μs for turn-on and 32 μs for turn-off). The bilayer ETL also improves long-term reliability and thermal stability, highlighting its potential for high performance, reliability, and practical applications of all-inorganic perovskite PDs. Full article

(This article belongs to the Special Issue Chemistry Innovatives in Perovskite Based Materials)

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27 pages, 3166 KiB

Open AccessReview

Progress and Perspectives on Pyrite-Derived Materials Applied in Advanced Oxidation Processes for the Elimination of Emerging Contaminants from Wastewater

by Jannat Javed, Yuting Zhou, Saad Ullah, Tianjiu Gao, Caiyun Yang, Ying Han and Hao Wu

Molecules 2025, 30(10), 2194; https://doi.org/10.3390/molecules30102194 (registering DOI) - 17 May 2025

Emerging contaminants (ECs) in wastewater threaten environmental and human health, while conventional methods often prove inadequate. This has driven increased concern among decision makers, justifying the need for innovative and effective treatment approaches. Pyrite-derived materials have attracted great interest in advanced oxidation processes [...] Read more.

Emerging contaminants (ECs) in wastewater threaten environmental and human health, while conventional methods often prove inadequate. This has driven increased concern among decision makers, justifying the need for innovative and effective treatment approaches. Pyrite-derived materials have attracted great interest in advanced oxidation processes (AOPs) as catalysts because of their unique Fe-S structure, ability to undergo redox cycling, and environmental friendliness. This review explores recent advances in pyrite-derived materials for AOP applications, focusing on their synthesis, catalytic mechanisms, and pollutant degradation. It examines how pyrite activates oxidants such as hydrogen peroxide (H₂O₂), peracetic acid (PAA), and peroxymonosulfate (PMS) can be used to generate reactive oxygen species (ROS). The role of multi-dimensional pyrite architectures (0D–3D) in enhancing charge transfer, catalytic activity, and recyclability is also discussed. Key challenges, including catalyst stability, industrial scalability, and Fe/S leaching, are addressed alongside potential solutions. Future directions include the integration of pyrite-based catalysts with hybrid materials, as well as green synthesis to improve practical applications. This review provides researchers and engineers with valuable insights into developing sustainable wastewater treatment technologies. Full article

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19 pages, 2623 KiB

Open AccessArticle

Phytyl Phenolipids: Structurally Modified Antioxidants with Superior Lipid Membrane Interaction

by Vânia Costa, Marlene Costa, Rute Rebelo, Francisca Arques, Mariana Ferreira, Paula Gameiro, Tomás Barros, Dulce Geraldo, Luís S. Monteiro and Fátima Paiva-Martins

Molecules 2025, 30(10), 2193; https://doi.org/10.3390/molecules30102193 (registering DOI) - 17 May 2025

A set of procedures was developed for the simple synthesis of phytyl phenolipids, which resulted in high yields (70–95%) of phytyl esters of caffeic, protocatechuic, homoprotocatechuic, and dihydrocaffeic acids. Initial characterization revealed that these new compounds exhibited similar radical scavenging activity and liposolubility [...] Read more.

A set of procedures was developed for the simple synthesis of phytyl phenolipids, which resulted in high yields (70–95%) of phytyl esters of caffeic, protocatechuic, homoprotocatechuic, and dihydrocaffeic acids. Initial characterization revealed that these new compounds exhibited similar radical scavenging activity and liposolubility to α-tocopherol, a key antioxidant present in membranes. Cyclic voltammetry analysis indicated that the phytyl derivatives had lower anodic peak potentials compared to the original phenolic acids, with electron transfer following an adsorption-controlled mechanism. In phosphatidylcholine large unilamellar vesicles (LUVs), phytyl esters demonstrated remarkable efficiency in preventing liposome autoxidation when compared to α-tocopherol. Despite their strong radical scavenging capacity and membrane penetration ability, the antioxidant effectiveness of the phytyl esters in liposomes was influenced by the structure of their polyphenolic moiety. These new compounds are considered promising candidates for future pharmacological applications against oxidative stress in lipoproteins and cells, warranting further evaluation of their antioxidant and anti-inflammatory effects in cellular models and in vivo. Full article

(This article belongs to the Section Macromolecular Chemistry)

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3 pages, 144 KiB

Open AccessEditorial

Winners of the 2024 Tu Youyou Award

by RuAngelie Edrada-Ebel, Angelo Fontana, Hideaki Kakeya, A. Douglas Kinghorn, Wei Li, Diana C. G. A. Pinto, Thomas E. Prisinzano and Binghe Wang

Molecules 2025, 30(10), 2192; https://doi.org/10.3390/molecules30102192 (registering DOI) - 16 May 2025

Professor Tu Youyou is a renowned Chinese scientist whose pioneering work led to the discovery in the 1970s of the antimalarial sesquiterpene lactone, artemisinin (qinghaosu), from the sweet wormwood tree, Artemisia annua L [...] Full article

26 pages, 991 KiB

Open AccessReview

Therapeutic Uses of Retinol and Retinoid-Related Antioxidants

by Janka Vašková, Marek Stupák, Martina Vidová Ugurbaş, Jozef Židzik and Helena Mičková

Molecules 2025, 30(10), 2191; https://doi.org/10.3390/molecules30102191 (registering DOI) - 16 May 2025

Retinol and retinol-related compounds are essential for human health, particularly in cellular protection, skin health, and the management of medical conditions. Retinol—a vital form of vitamin A—is obtained through the diet as preformed vitamin A or provitamin A carotenoids, retinyl esters. These compounds [...] Read more.

Retinol and retinol-related compounds are essential for human health, particularly in cellular protection, skin health, and the management of medical conditions. Retinol—a vital form of vitamin A—is obtained through the diet as preformed vitamin A or provitamin A carotenoids, retinyl esters. These compounds are indispensable for vision, immune function, and skin health. While retinoic acid has important known biological roles, its presence is limited in the body as it is rapidly metabolized rather than stored, emphasizing the need for sufficient dietary intake. This paper is divided into chapters that highlight important aspects of retinol and retinoid-related compounds, such as their sufficient intake through food sources. The nutritional value of carotenoids is influenced by the balance between trans- and cis-isomers in food, with food processing affecting their bioactivity. Next, it is metabolism in the digestive tract. The bioavailability and efficacy of retinoids are further influenced by gut microbiota, which can modulate immune function and the expression of the genes involved in retinoid metabolism. A third important property greatly influencing their biological function is their structure, predisposing them to certain biological activities. Both retinoids and carotenoids exert key antioxidant functions by protecting cells from oxidative damage, quenching singlet oxygen, and stabilizing free radicals. However, the oxidation of carotenoids can result in various metabolites, such as epoxides and hydroxyketones, that further create a higher demand for antioxidant defenses. Additionally, carotenoids interact with lipoxygenases (LOXs), thus influencing oxidative stress, although this interaction may reduce their antioxidant efficacy. First- and second-generation retinoids regulate gene expression related to skin cell function and oncological diseases. Despite their therapeutic benefits, long-term use carries risks, such as teratogenicity. Ongoing research should aim to enhance the safety, precision, and effectiveness of retinoid therapies, expanding their therapeutic potential. Full article

(This article belongs to the Special Issue 10th Anniversary of the Bioorganic Chemistry Section of Molecules)

13 pages, 2903 KiB

Open AccessArticle

D₁-A-D₂ Conjugated Porous Polymers Provide Additional Electron Transfer Pathways for Efficient Photocatalytic Hydrogen Production

by Zheng-Hui Xie, Yu-Jie Zhang, Jinhua Li and Shi-Yong Liu

Molecules 2025, 30(10), 2190; https://doi.org/10.3390/molecules30102190 - 16 May 2025

The strategic design of donor–acceptor (D-A) conjugated porous polymers has emerged as a pivotal methodology for advancing efficient photocatalytic hydrogen evolution. However, conventional D-A polymeric architectures face inherent limitations: excessively strong acceptor units may lower the LUMO energy level, compromising proton (H⁺ [...] Read more.

The strategic design of donor–acceptor (D-A) conjugated porous polymers has emerged as a pivotal methodology for advancing efficient photocatalytic hydrogen evolution. However, conventional D-A polymeric architectures face inherent limitations: excessively strong acceptor units may lower the LUMO energy level, compromising proton (H⁺) reduction capability, while weak D-A interactions result in inadequate light-harvesting capacity and insufficient photogenerated electrons, ultimately diminishing photocatalytic activity. To address these challenges, we developed a new D1-A-D2 conjugated porous polymer (CPP) system. The strategic incorporation of a secondary donor benzothiophene (DBBTh) unit enabled precise bandgap engineering in D₁-A-D₂ CPPs. Experimental results demonstrate that DBBTh integration significantly enhances both light absorption efficiency and proton reduction ability. Under visible-light irradiation (λ > 420 nm), the Py-BKh1 photocatalyst achieved a hydrogen evolution rate (HER) of 10.2 mmol h⁻¹ g⁻¹ with an apparent quantum yield (AQY) of 9.5% at 500 nm. This work provides a groundbreaking paradigm for designing high-performance organic photocatalysts. Full article

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