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Applications of Carbon Dots and Graphene Quantum Dots in Treatment of Diabetes
Current State of Knowledge of the Anticancer Properties of Polyphenolic Compounds from Garlic (Allium sativum L.)
Multifunctional Bioactivity of Saccharomyces cerevisiae Extracellular Vesicle in Hair Follicle-Related Cellular Models
Bis(phosphazenyl)phosphines: From Superbases to Superhydrides

Journal Description

Molecules

Molecules is a leading international, peer-reviewed, open access journal of chemistry published semimonthly online by MDPI. The International Society of Nucleosides, Nucleotides & Nucleic Acids (IS3NA), Spanish Society of Medicinal Chemistry (SEQT) and International Society of Heterocyclic Chemistry (ISHC) are affiliated with Molecules and their members receive discounts 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 (Biochemistry and Molecular Biology) / CiteScore - Q1 (Organic Chemistry)
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 2.6 days (median values for papers published in this journal in the second half of 2025).
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: 4.6 (2024); 5-Year Impact Factor: 5.0 (2024)

Imprint Information Journal Flyer Open Access ISSN: 1420-3049

Latest Articles

19 pages, 9536 KB

Open AccessArticle

Membrane Access and Orbital Localization Govern ABC Transporter Substrate Recognition

by Saad Harrizi, Imane Nait Irahal, Kaouthar El Birgui and Mostafa Kabine

Molecules 2026, 31(12), 2084; https://doi.org/10.3390/molecules31122084 (registering DOI) - 13 Jun 2026

The ATP-binding cassette transport protein Pdr5p is known to play a role in multidrug resistance in Saccharomyces cerevisiae by effluxing structurally diverse xenobiotics; yet the physicochemical determinants of substrate recognition remain poorly defined. To address this, density functional theory (DFT) calculations at the [...] Read more.

The ATP-binding cassette transport protein Pdr5p is known to play a role in multidrug resistance in Saccharomyces cerevisiae by effluxing structurally diverse xenobiotics; yet the physicochemical determinants of substrate recognition remain poorly defined. To address this, density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-SVP level were combined with machine learning to derive a predictive model of substrate recognition using a curated dataset of 66 compounds spanning 9 functional categories. A hybrid support vector machine (SVM) classifier achieved 96.3% accuracy (95% CI: 81.0–99.9%, Clopper–Pearson exact) in discriminating substrates from non-substrates under leave-one-out cross-validation. Feature importance analysis identified lipophilicity (LogP, F-score = 37.5) as the dominant descriptor, suggesting that membrane partitioning constitutes the initial recognition step. The HOMO–LUMO gap contributed secondarily (F-score = 12.4). Substrates were further distinguished by high frontier orbital focalization, with frontier orbital spread of 1.8–2.6%, compared to 4.18–7.22% for non-substrates. Notably, a model trained exclusively on Pdr5p data achieved 87% prediction accuracy when applied without retraining to the human P-glycoprotein (ABCB1) dataset, suggesting conserved physicochemical principles of substrate recognition across evolutionarily distant ABC transporters. These findings provide a quantum chemical framework for understanding and potentially predicting MDR transporter substrate specificity. Full article

(This article belongs to the Section Computational and Theoretical Chemistry)

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36 pages, 6029 KB

Open AccessArticle

Dissolving Microneedles with Smart Design—A Tool for Enhancing Skin Permeation of Naltrexone Hydrochloride

by Teodora Popova, Ivaylo Ganchev and Christina Voycheva

Molecules 2026, 31(12), 2083; https://doi.org/10.3390/molecules31122083 (registering DOI) - 13 Jun 2026

Dissolving microneedles (DMN) could be considered as a minimally invasive alternative for transdermal delivery of naltrexone hydrochloride (NTX). In the present study, DMN patches with smart design were developed via a two-step micromoulding technique. The systems were composed of drug-free polyvinylpyrrolidone (PVP) and [...] Read more.

Dissolving microneedles (DMN) could be considered as a minimally invasive alternative for transdermal delivery of naltrexone hydrochloride (NTX). In the present study, DMN patches with smart design were developed via a two-step micromoulding technique. The systems were composed of drug-free polyvinylpyrrolidone (PVP) and polyvinyl alcohol (PVA) blend microneedle tips, combined with a drug-loaded backing layer based on PVP and Poloxamer 407. The influence of polymer concentration in DMN tips and backing-layer composition on morphology, mechanical properties, drug release and permeation was evaluated. Mechanical studies revealed that intermediate polymer concentration (formulation MN-20%/2:1) provided superior structural integrity (13.57 ± 1.43% height reduction after compression) and efficient penetration up to the fourth Parafilm^® layer. Incorporation of NTX into the backing layer allowed for high drug loading, while a 2:1 PVP:P407 ratio provided higher toughness (1806 g/mm) as well as thermoresponsive and controlled drug release. In vitro permeation studies demonstrated significantly enhanced NTX delivery from DMN systems compared to simple matrix patches—an almost 4-fold increase in flux with 56% permeation of NTX up to 8 h. These findings highlight the importance of polymer composition in DMN design and demonstrate the potential of the developed systems as an effective platform for transdermal delivery of NTX. Full article

(This article belongs to the Special Issue Alternative Routes for the Delivery of Drug Molecules)

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9 pages, 1570 KB

Open AccessCommunication

A Zero-Dimensional Zn(II)-Based Organic–Inorganic Hybrid Metal Halide with Blue-Green Emission for White Light-Emitting Diode Application

by Hua-Peng Liu, Yu-Chen Wang, Zhen-Chao Hu and Yuan-Chun He

Molecules 2026, 31(12), 2082; https://doi.org/10.3390/molecules31122082 (registering DOI) - 13 Jun 2026

Organic–inorganic hybrid metal halides (OIMHs), especially zero-dimensional (0D) ones, have been recognized as an excellent class of luminescent materials due to their structural diversity and tunable emission properties. In this work, using the environmentally friendly Zn(II) ion as the central metal and 1,4,7,10-tetraazacyclododecane [...] Read more.

Organic–inorganic hybrid metal halides (OIMHs), especially zero-dimensional (0D) ones, have been recognized as an excellent class of luminescent materials due to their structural diversity and tunable emission properties. In this work, using the environmentally friendly Zn(II) ion as the central metal and 1,4,7,10-tetraazacyclododecane (Cyclen) as the organic component, we successfully synthesized a novel OIMH, (H₃Cyclen)(ZnBr₄)·Br·H₂O. Single-crystal X-ray diffraction analysis reveals that (H₃Cyclen)(ZnBr₄)·Br·H₂O possesses a 0D structure, in which the [ZnBr₄]²⁻ tetrahedra are uniformly separated by the organic amine cations. This structural feature is expected to enhance the material’s stability and optimize its optoelectronic properties. Under UV lamp irradiation, (H₃Cyclen)(ZnBr₄)·Br·H₂O emits bright blue-green light. Therefore, we systematically investigated its luminescence properties. The emission mechanism was further elucidated using UV–vis absorption spectroscopy and DFT calculations. Finally, (H₃Cyclen)(ZnBr₄)·Br·H₂O was employed as a luminescent material to fabricate a white light-emitting diode (WLED), demonstrating its potential as an excellent phosphor material. Full article

(This article belongs to the Section Inorganic Chemistry)

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76 pages, 9266 KB

Open AccessReview

Recent Advances in Quinoline Synthesis: Sustainable Catalytic Strategies and Emerging Methodologies

by Ignacio M. López-Coca, Shima Ghafouriraz, Silvia Izquierdo, Carlos J. Durán-Valle, Mohammad Qandalee and Alireza Soltani

Molecules 2026, 31(12), 2081; https://doi.org/10.3390/molecules31122081 (registering DOI) - 13 Jun 2026

Quinoline derivatives constitute a privileged class of nitrogen-containing heterocycles with extensive applications in medicinal chemistry, agrochemicals, materials science, and functional organic materials. Owing to their broad biological and industrial relevance, the development of efficient, selective, and sustainable synthetic methodologies for quinoline construction remains [...] Read more.

Quinoline derivatives constitute a privileged class of nitrogen-containing heterocycles with extensive applications in medicinal chemistry, agrochemicals, materials science, and functional organic materials. Owing to their broad biological and industrial relevance, the development of efficient, selective, and sustainable synthetic methodologies for quinoline construction remains an active area of research. This review provides a comprehensive overview of recent advances in quinoline synthesis, with particular emphasis on catalytic strategies aligned with the principles of green and sustainable chemistry. Classical transformations, including the Friedländer, Skraup, and Povarov reactions, are revisited in the context of modern catalytic developments that improve reaction efficiency, substrate scope, selectivity, and environmental compatibility. Special attention is devoted to homogeneous and heterogeneous catalytic systems based on both platinum-group and earth-abundant transition metals, highlighting the growing importance of borrowing-hydrogen and acceptorless dehydrogenative coupling methodologies. Recent progress in nanocatalysis, photocatalysis, multicomponent reactions, ionic-liquid-mediated transformations, and metal-free protocols is also critically discussed. Furthermore, solvent-free processes, microwave-assisted synthesis, and recyclable catalytic systems are examined as practical approaches toward minimizing waste generation and energy consumption. Mechanistic aspects, catalytic design principles, substrate limitations, and sustainability metrics are evaluated throughout the review to provide a critical perspective on current methodologies. Collectively, the advances summarized herein demonstrate the rapid evolution of quinoline synthesis toward more atom-economical, environmentally benign, and operationally efficient processes, while also identifying future opportunities for the development of next-generation catalytic platforms for quinoline-based heterocycle construction. Full article

(This article belongs to the Special Issue Exploring Organic Synthesis in Green Chemistry: From Catalytic Reactions to Advanced Applications)

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28 pages, 4789 KB

Open AccessArticle

Comparative Evaluation of the Antidiabetic, Hypolipidemic and Antioxidant Effects of Polygonum persicaria L. Herb and Vaccinium myrtillus L. Leaves in Streptozotocin-Induced Diabetes

by Kostici Roxana, Pirscoveanu Denisa Floriana Vasilica, Diana-Maria Trasca, Adina Maria Kamal, Carmen Vladulescu, Renata Maria Varut, Pluta Ion Dorin, Daniela Cîrțînă, Maria Stoica, Romeo Popa and Gabriela Pura

Molecules 2026, 31(12), 2080; https://doi.org/10.3390/molecules31122080 (registering DOI) - 13 Jun 2026

Background/Objectives: Diabetes mellitus is a chronic metabolic disorder characterized by hyperglycemia, dyslipidemia, and oxidative stress, leading to severe systemic complications. Medicinal plants rich in polyphenolic compounds have gained increasing attention as complementary therapeutic agents. This study aimed to comparatively evaluate the chemical composition, [...] Read more.

Background/Objectives: Diabetes mellitus is a chronic metabolic disorder characterized by hyperglycemia, dyslipidemia, and oxidative stress, leading to severe systemic complications. Medicinal plants rich in polyphenolic compounds have gained increasing attention as complementary therapeutic agents. This study aimed to comparatively evaluate the chemical composition, as well as the antidiabetic, hypolipidemic, and antioxidant effects of Polygonum persicaria and Vaccinium myrtillus in a streptozotocin-induced diabetic model. Although Vaccinium myrtillus has been more extensively investigated for its antidiabetic potential, the pharmacological relevance of Polygonum persicaria in diabetes remains insufficiently characterized, particularly in direct comparison with a recognized phytotherapeutic comparator. Methods: Hydroalcoholic tinctures prepared from Polygonum persicaria L. herb and Vaccinium myrtillus L. leaves were subjected to phytochemical analysis using High-Performance Thin-Layer Chromatography (HPTLC) for the identification of flavonoids and phenolcarboxylic acids, alongside spectrophotometric determination of total polyphenol and flavonoid content. Experimental diabetes was induced in CD1 mice by streptozotocin administration. Animals were treated orally for 35 days, and glycemic parameters, lipid profile, body weight, food and water intake, and oxidative stress markers (MDA, SOD, TAC, and GPx) were evaluated. Results: HPTLC/CSS screening indicated the presence of rutin, chlorogenic acid, and caffeic acid in Polygonum persicaria, while Vaccinium myrtillus showed stronger densitometric signals for phenolcarboxylic acid-type compounds, particularly chlorogenic and caffeic acids. Total polyphenol and flavonoid content were also higher in Vaccinium myrtillus (433.89 ± 8.67 mg/L GAE; 154.38 ± 3.08 mg/L QE) compared to Polygonum persicaria (269.28 ± 5.25 mg/L GAE; 132.75 ± 2.65 mg/L QE). Functionally, Vaccinium myrtillus demonstrated a significant antihyperglycemic effect from day 14 (p = 0.009) and improved lipid parameters, while Polygonum persicaria showed a delayed glycemic effect, significant only at day 35 (p = 0.014), without significant hypolipidemic activity. In contrast, Polygonum persicaria exerted a marked antioxidant effect, significantly increasing GPx activity (p = 0.025) and reducing MDA levels (p = 0.053). Conclusions: Vaccinium myrtillus showed stronger antihyperglycemic and hypolipidemic effects, while Polygonum persicaria was mainly associated with antioxidant-related biochemical changes. These differences may be influenced by phytochemical composition, but they cannot be attributed solely to total polyphenol or flavonoid content. Full article

(This article belongs to the Special Issue Antioxidants from Natural Plants: Chemistry, Bioactivity, and Applications)

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19 pages, 21598 KB

Open AccessArticle

Hierarchical Micro–Mesoporous ZnO–SiO₂/Carbon Composites: Synthesis, Structural Characterisation, and High-Capacity Adsorption of Cationic Organic Pollutants from Water

by Mariia Galaburda, Małgorzata Wasilewska, Elżbieta Grządka and Jolanta Kutkowska

Molecules 2026, 31(12), 2079; https://doi.org/10.3390/molecules31122079 (registering DOI) - 13 Jun 2026

Hierarchical ZnO–SiO₂/carbon composites (C-Zn1, C-Zn2, C-Zn3) were synthesised via the carbonisation of resorcinol–formaldehyde gels in the presence of ZnO-modified fumed silica, and characterised by N₂ adsorption–desorption, FTIR, XRD, SEM, and zeta potential analysis. The composites exhibited hierarchical micro–mesoporous structures with [...] Read more.

Hierarchical ZnO–SiO₂/carbon composites (C-Zn1, C-Zn2, C-Zn3) were synthesised via the carbonisation of resorcinol–formaldehyde gels in the presence of ZnO-modified fumed silica, and characterised by N₂ adsorption–desorption, FTIR, XRD, SEM, and zeta potential analysis. The composites exhibited hierarchical micro–mesoporous structures with BET surface areas of 467–499 m² g⁻¹; the non-microporous volume fraction increased from 0.09 (reference carbon RFC, 545 m² g⁻¹) to 0.54–0.63 upon ZnO–SiO₂ incorporation. Adsorption of methylene blue (MB), crystal violet (CV), and rhodamine 6G (R6G) followed the Marczewski–Jaroniec isotherm model. Maximum adsorption capacities for the best-performing composite (C-Zn1) reached 1.22 mmol g⁻¹ for MB, 1.04 mmol g⁻¹ for CV, and 0.63 mmol g⁻¹ for R6G, compared to 1.32, 1.17, and 0.67 mmol g⁻¹ for unmodified RFC. Kinetic analysis revealed up to 3.5-fold faster adsorption rates for C-Zn1 relative to RFC (for CV and R6G), attributed to enhanced diffusion through mesoporous channels while preserving the micropore-driven capacity. Agar well-diffusion assays against four bacterial strains showed no inhibition zones for any composite, indicating that no biologically active concentration of zinc species was released under the assay conditions. The proposed approach yields composites with enhanced adsorption kinetics, preserved capacity, and confirmed non-leaching character, positioning them as effective candidates for water purification. Full article

(This article belongs to the Special Issue Recent Research Progress of Novel Ion Adsorbents—2nd Edition)

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23 pages, 22420 KB

Open AccessArticle

Hydrostaticity-Sensitive Structural Phase Transition and High-Pressure Phase Diagram in Fluorite: Evidence of Raman Spectroscopy and Electrical Conductivity

by Mingyu Wu, Lidong Dai, Haiying Hu, Wenqing Sun, Meiling Hong and Chuang Li

Molecules 2026, 31(12), 2078; https://doi.org/10.3390/molecules31122078 (registering DOI) - 13 Jun 2026

Raman spectroscopic analysis of fluorite was conducted in a diamond anvil cell (DAC) over a pressure range of 0.5–20.5 GPa under different hydrostatic environments, whereas the electrical conductivity was measured at 298–873 K and 1.2–19.6 GPa. High-resolution transmission electron microscopy (HRTEM) observations were [...] Read more.

Raman spectroscopic analysis of fluorite was conducted in a diamond anvil cell (DAC) over a pressure range of 0.5–20.5 GPa under different hydrostatic environments, whereas the electrical conductivity was measured at 298–873 K and 1.2–19.6 GPa. High-resolution transmission electron microscopy (HRTEM) observations were performed on both the initial and recovered samples after recovery to ambient conditions. Three representative pressure-transmitting media (PTMs), including silicone oil, the mixture of methanol and ethanol (4:1 volume ratio, ME), and helium, were employed to control the degree of hydrostaticity within the DAC sample chamber. Experimental results indicate that the pressure-induced abrupt change in A_1g, A_3g, B_1g and B_2g Raman modes, together with the discontinuities in pressure-dependent Raman shifts, Grüneisen parameters, and electrical conductivity, can efficiently characterize the α (cubic structure, space group

F m \bar{3} m

, No 225)-to-γ (cotunnite structure, PbCl₂-type, space group Pnma, No 62) phase transition in fluorite. The transition pressures are determined to be 10.4, 9.6, 8.9 and 7.5 GPa under conditions of no PTM, silicone oil, ME and helium, respectively, demonstrating that the structural phase transition of fluorite is highly sensitive to hydrostaticity. Raman spectroscopy and electrical conductivity measurements upon decompression reveal that the phase transition is reversible, which is further confirmed by the HRTEM microstructural observation on both the initial and recovered samples. The linear relationships between electrical current and sinusoidal voltage, with the nonlinearity factors close to 1.00, manifest the Ohmic response of fluorite under high pressure. Finally, our high-temperature and high-pressure electrical conductivity results revealed the negative dependence of transition temperature on pressure, and the phase boundary between cubic and PbCl₂-type fluorite was determined as: P (GPa) = 13.057 (±1.008) − 0.008 (±0.001) T (K). The obtained phase diagram of fluorite can be employed to deeply explore the high-pressure phase stability and structural transitions of other similar binary halide family minerals. Full article

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15 pages, 2152 KB

Open AccessArticle

Feature Down-Selection to Improve Supervised Classification by Machine Learning on Mass Spectrometry Imaging Data

by Braysen Miller, Aleesa E. Chua, Madeline Isom, Eden P. Go, Emily R. Sekera, Amanda B. Hummon and Heather Desaire

Molecules 2026, 31(12), 2077; https://doi.org/10.3390/molecules31122077 (registering DOI) - 13 Jun 2026

The advancements made in the mass spectrometry imaging (MSI) field have allowed for the generation of very large-scale data sets. These data are often interrogated by machine learning (ML), although storing and handling data sets of this size can be difficult. To aid [...] Read more.

The advancements made in the mass spectrometry imaging (MSI) field have allowed for the generation of very large-scale data sets. These data are often interrogated by machine learning (ML), although storing and handling data sets of this size can be difficult. To aid impacted researchers, we seek to evaluate feature reduction strategies that will minimize the amount of data stored while still maintaining the ability to correctly classify the data. Two different feature selection strategies are tested on six different data sets, leveraging XGBoost as the machine learning algorithm. The study provides evidence that selecting features based on the greatest average abundance across all samples is best suited to scale down the feature set at a more modest trimming level, while selecting features based on statistical analysis via a Student’s t-test is better suited for a more aggressive trimming level. These trends were present regardless of training set size or cross-validation strategy. The results from this work provide insight into when these feature filtering steps can be used effectively and when another data reduction strategy, including not restricting the data set, should be considered. Full article

(This article belongs to the Section Analytical Chemistry)

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13 pages, 8024 KB

Open AccessArticle

Computational Insights into the Effect of Noncovalent S···S Interaction on the Excited-State Characteristics of Multiresonant Fluorophore

by Sunwoo Kang and Taekyung Kim

Molecules 2026, 31(12), 2076; https://doi.org/10.3390/molecules31122076 (registering DOI) - 13 Jun 2026

The photophysical properties of the designed molecules were investigated by theoretical calculations. The introduction of thiophene units into the DABNA-1 core reduces both S₁ and T₁ energies, whereas the derived ∆E_ST values become larger. As revealed by normal mode [...] Read more.

The photophysical properties of the designed molecules were investigated by theoretical calculations. The introduction of thiophene units into the DABNA-1 core reduces both S₁ and T₁ energies, whereas the derived ∆E_ST values become larger. As revealed by normal mode analysis for all designed molecules, the designed molecule, including the S···S interaction, exhibits the lowest reorganization energy during the excitation and de-excitation. Vibrationally resolved emission spectra further show that S···S interaction plays a pivotal role in reducing the spectrum width. Comprehensively, it is evident that the S···S interaction is a useful chemical design strategy to suppress the k_nr and enhance the color purity for OLED emitter. Full article

(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Calculation, 2nd Edition)

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20 pages, 3853 KB

Open AccessArticle

Study on Regulatory Mechanism of Gastrodia elata Specific microRNA Targeting JNK3 in Alzheimer’s Disease

by Hongyao Li, Zhongteng Lu, Ke Gao, Jianjun Guo, Zuoming Nie and Qing Sheng

Molecules 2026, 31(12), 2075; https://doi.org/10.3390/molecules31122075 (registering DOI) - 12 Jun 2026

Alzheimer’s disease (AD) is characterized by Tau hyperphosphorylation, β-amyloid (Aβ) accumulation, and progressive neuronal loss. Gastrodia elata (G. elata), a traditional Chinese medicine with well-established neuroprotective properties, was investigated. Two G. elata-derived miRNAs, Gas-miR04-3p and Gas-miR19-5p, were identified as regulators [...] Read more.

Alzheimer’s disease (AD) is characterized by Tau hyperphosphorylation, β-amyloid (Aβ) accumulation, and progressive neuronal loss. Gastrodia elata (G. elata), a traditional Chinese medicine with well-established neuroprotective properties, was investigated. Two G. elata-derived miRNAs, Gas-miR04-3p and Gas-miR19-5p, were identified as regulators of JNK3. By means of Western blot, RT-qPCR, and assessments of antioxidant indices, it was demonstrated that Gas-miR04-3p and Gas-miR19-5p can suppress JNK3 expression, reduce Tau phosphorylation at Ser202 and Ser396, enhance antioxidant capacity, and attenuate apoptosis in AD-related cellular and molecular pathology models. These miRNAs were also detectable in murine brain tissues following oral administration of total RNA extracted from G. elata. Their administration was associated with decreased JNK3 activation, alleviated Tau hyperphosphorylation, and improved expression of apoptosis-related proteins in AD mouse models. These results suggest that G. elata miRNAs may exert neuroprotective effects through regulation of JNK3 signaling, thereby attenuating Tau-related pathological changes and neuronal injury in AD-related models. Full article

(This article belongs to the Section Medicinal Chemistry)

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18 pages, 560 KB

Open AccessArticle

Berry Powder-Enriched Gluten-Free Extruded Snacks: Nutritional Quality and Antioxidant Potential

by Anar Kurmanbayeva, Nazym Alzhaxina, Askhat Dalabayev, Nardias Balykbayev and Argyn Kaiyrkeldi

Molecules 2026, 31(12), 2074; https://doi.org/10.3390/molecules31122074 (registering DOI) - 12 Jun 2026

The increasing prevalence of celiac disease underscores the need to develop nutritionally balanced, gluten-free snacks based on local raw materials. This study aimed to develop extruded gluten-free snacks based on corn, rice, buckwheat, and chickpea flours, enriched with a 5% blend of berry [...] Read more.

The increasing prevalence of celiac disease underscores the need to develop nutritionally balanced, gluten-free snacks based on local raw materials. This study aimed to develop extruded gluten-free snacks based on corn, rice, buckwheat, and chickpea flours, enriched with a 5% blend of berry powders (sea buckthorn, blackcurrant, cranberry), and to evaluate their physicochemical, nutritional, and antioxidant properties. Snacks were produced via high-temperature short-time extrusion (120–160 °C). The results demonstrated that chickpea/corn formulations exhibited the highest initial protein content (13.87%), which remained robust after berry addition (9.14%), outperforming the starchy corn/rice control (7.61%). Enrichment significantly enhanced the functional profile: water-soluble antioxidants increased from 0.039 to 0.60–0.71 mg/g, and DPPH radical scavenging activity reached up to 61.8 ± 2.4%. Furthermore, the enriched snacks exhibited high retention of thermolabile compounds, including Vitamin C (up to 18.91 mg/100 g). Sensory evaluation confirmed excellent organoleptic acceptability without compromising texture. These findings quantitatively demonstrate that combining legume flours with berry powders enables the production of gluten-free extruded snacks with improved protein density, superior antioxidant potential, and moderate energy value (322–330 kcal/100 g), offering a functional alternative for specific dietary needs. Full article

(This article belongs to the Special Issue Exploring Agri-Food By-Products: From Novel Extraction to Bioactive Properties)

15 pages, 4515 KB

Open AccessArticle

Metabolite-Centered Evaluation of Plant-Based Substrates: Integrated Profiling of Short-Chain Fatty Acids (SCFAs) and Neuroactive Compounds with Potential Relevance to the Gut–Brain Axis

by Mustafa Yıldız

Molecules 2026, 31(12), 2073; https://doi.org/10.3390/molecules31122073 (registering DOI) - 12 Jun 2026

This study presents an integrated metabolite-centered framework for the comparative evaluation of plant-based substrates through the simultaneous profiling of fermentation-associated short-chain fatty acids (SCFAs) and neuroactive compounds within a single in vitro experimental platform. Unlike conventional studies focusing on individual metabolite classes, the [...] Read more.

This study presents an integrated metabolite-centered framework for the comparative evaluation of plant-based substrates through the simultaneous profiling of fermentation-associated short-chain fatty acids (SCFAs) and neuroactive compounds within a single in vitro experimental platform. Unlike conventional studies focusing on individual metabolite classes, the present approach combines in vitro gastrointestinal digestion with simplified bacterial fermentation to characterize substrate-dependent metabolic responses under controlled experimental conditions. Concurrent evaluation of SCFA production and neuroactive compound formation enabled multidimensional assessment of fermentation-associated metabolite profiles and their potential biochemical interrelationships. Significant differences (p < 0.05) were observed among substrates in both SCFA production and neuroactive compound formation. Hemp seed flour exhibited the highest acetate concentration (4.67 mg/100 g) and γ-aminobutyric acid (GABA) level (114.00 µg/g), whereas lentil and corn flour showed elevated propionate levels. Chickpea and bulgur produced the highest butyrate concentrations. Among neuroactive compounds, bulgur exhibited the highest dopamine and serotonin levels, while lentil demonstrated a more balanced metabolite profile. Correlation analysis suggested exploratory associations between SCFA production and neuroactive compound formation. A strong positive correlation between acetate and GABA (r = 0.89) indicated potential co-variation between carbohydrate fermentation and neuroactive metabolite formation, whereas divergent dopamine and serotonin patterns suggested substrate-dependent metabolic differences. Functional mapping further classified substrates into SCFA-oriented, neuroactive compound–dominant, and mixed metabolic profile groups. Collectively, these findings support a metabolite-centered framework for comparative assessment of plant-based substrates based on fermentation-associated metabolite profiles obtained under controlled in vitro conditions. Although the simplified two-strain fermentation model does not reproduce the complexity of the human colonic microbiota, the observed substrate-dependent metabolic differences may provide preliminary insights into biochemical outputs potentially relevant to gut–brain axis-associated pathways. Further studies employing complex microbial communities and in vivo validation are required to confirm the physiological relevance of these findings. Full article

(This article belongs to the Special Issue Isolation, Identification and Characterization of Bioactive Compounds in Functional Foods)

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33 pages, 1526 KB

Open AccessReview

Lipid Peroxidation in Cancer Therapy: Molecular Mechanisms Involving Oxidative Stress, Cell Death, and Therapeutic Response

by Wiktoria Andryszkiewicz, Zuzanna Cichowska, Michał Filipski, Kamila Szyda, Anna Wietrzyk, Piotr Szpak and Julita Kulbacka

Molecules 2026, 31(12), 2072; https://doi.org/10.3390/molecules31122072 (registering DOI) - 12 Jun 2026

Lipid peroxidation (LPO) is a process where polyunsaturated fatty acids (PUFA) in cellular membranes are oxidized. This process is mediated by reactive oxygen species (ROS) and leads to the formation of reactive products, including 4-hydroxynonenal (4-HNE), malondialdehyde (MDA), and oxidized phospholipids. At low [...] Read more.

Lipid peroxidation (LPO) is a process where polyunsaturated fatty acids (PUFA) in cellular membranes are oxidized. This process is mediated by reactive oxygen species (ROS) and leads to the formation of reactive products, including 4-hydroxynonenal (4-HNE), malondialdehyde (MDA), and oxidized phospholipids. At low concentrations these products act as second messengers in adaptive redox signalling and metabolic homeostasis, whereas at higher concentrations they compromise membrane integrity and promote cell death. Lipid peroxidation plays a crucial role in anticancer therapies. Here we focus on three mechanistically complementary drugs—sorafenib, cisplatin, and olaparib—because each converges, directly or indirectly, on the redox/LPO axis (system xc−/GPX4 modulation, mitochondrial ROS, and SLC7A11 regulation, respectively), modulating tumor cell responses by inducing PUFA oxidation, mitochondrial dysfunction, and membrane damage. However, tumor cells have several protective pathways against oxidative stress, such as increased expression of glutathione peroxidase 4 (GPX4), the SLC7A11 system Xc, and detoxification of reactive aldehydes. Enrichment of membranes with PUFA increases susceptibility to lipid peroxidation and ferroptosis, thereby sensitizing tumor cells to therapy, whereas enrichment with monounsaturated fatty acids (MUFA), driven by the SREBP1–SCD1 axis, limits peroxidation and confers resistance. Among regulated cell death modalities, ferroptosis is strictly dependent on lipid peroxidation, whereas apoptosis, necrosis, necroptosis, pyroptosis, and immunogenic cell death can be modulated by lipid peroxidation but do not universally require it. Collectively, these mechanisms indicate that lipid peroxidation is an important—though not exclusive—determinant of anticancer drug sensitivity and resistance, and that its dual, context-dependent role (tumor-suppressive at high flux, tumor-promoting under chronic, sub-lethal exposure) must be considered when designing LPO-based therapeutic strategies. Full article

(This article belongs to the Special Issue Oxidative Stress and Cancer Therapy: Molecular Mechanisms, Drug Delivery, and Therapeutic Response)

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18 pages, 2317 KB

Open AccessArticle

Thermodynamic, Exergy, and DFT-Based QTAIM Analysis of R452A Refrigerant: A Multiscale Molecular–System Approach

by Hacer Gümüş, Sezgin Büyükkütük and Arzu Keven

Molecules 2026, 31(12), 2071; https://doi.org/10.3390/molecules31122071 (registering DOI) - 12 Jun 2026

In this study, the R452A refrigerant used in refrigerated trucks is investigated through a multiscale approach combining thermodynamic and molecular-level analyses. The performance of the vapor compression refrigeration system is evaluated using energy and exergy analyses to assess system efficiency and identify irreversibilities. [...] Read more.

In this study, the R452A refrigerant used in refrigerated trucks is investigated through a multiscale approach combining thermodynamic and molecular-level analyses. The performance of the vapor compression refrigeration system is evaluated using energy and exergy analyses to assess system efficiency and identify irreversibilities. At the molecular level, Density Functional Theory (DFT) is employed to investigate the electronic structure and bonding characteristics of refrigerant components. This approach enables a detailed understanding of molecular properties that influence macroscopic thermodynamic behavior in refrigeration systems. Full article

(This article belongs to the Section Computational and Theoretical Chemistry)

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14 pages, 13057 KB

Open AccessArticle

PEG-b-PCL Micelles as Nanocarriers for Poorly Soluble Benzimidazoles: A Comparative Study of Albendazole and Fenbendazole

by Rayna Bryaskova, Gergana Krumova, Kameliya Anichina, Damyan Ganchev, Teodor Todorov and Rumiana Tzoneva

Molecules 2026, 31(12), 2070; https://doi.org/10.3390/molecules31122070 (registering DOI) - 12 Jun 2026

Poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) copolymer micelles have emerged as promising drug delivery systems for enhancing the solubility and bioavailability of poorly water-soluble benzimidazole drugs. In this study, we prepared and characterized PEG-b-PCL micelles to encapsulate poorly water-soluble anthelmintics such as albendazole (ABZ) and fenbendazole [...] Read more.

Poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) copolymer micelles have emerged as promising drug delivery systems for enhancing the solubility and bioavailability of poorly water-soluble benzimidazole drugs. In this study, we prepared and characterized PEG-b-PCL micelles to encapsulate poorly water-soluble anthelmintics such as albendazole (ABZ) and fenbendazole (FBZ), with a focus on comparing their encapsulation behaviour, release profiles, and biological activity in cancer therapy. Drug-loaded micelles were analysed using dynamic light scattering (DLS), which revealed uniform nanosized micelles with a narrow polydispersity index (PDI). The morphology and size of both empty and drug-loaded micelles were examined using transmission electron microscopy (TEM), confirming that the micelles were spherical and consistent in size. Both drugs were efficiently encapsulated within the micellar core, demonstrating a high loading capacity. The release profiles of PEG-b-PCL micelles containing albendazole (ABZ) and fenbendazole (FBZ) at pH 7.4 were also evaluated. FBZ exhibited slower release kinetics compared to ABZ, likely due to its higher lipophilicity and stronger interactions with the hydrophobic PCL core, resulting in enhanced retention within the micelles. In contrast, ABZ had faster release kinetics. Finally, the in vitro MTT assays performed on the highly invasive triple-negative breast cancer (TNBC) cell line revealed the potential of these micelles as effective drug delivery systems. Full article

(This article belongs to the Special Issue Design, Modifications, and Medical Application of Polymer-Based Materials)

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25 pages, 1005 KB

Open AccessReview

Toxicity of Engineered Nanomaterials to Microalgae: Mechanisms, Modulating Factors, Combined Effects, and Methodological Advances

by Pengcheng Sheng, Lei Xv, Feng Lin, Yanzhou Ding, Yuchen Wang, Boyi Sun, Juyang Fu, Yunfei He and Dongren Zhou

Molecules 2026, 31(12), 2069; https://doi.org/10.3390/molecules31122069 (registering DOI) - 12 Jun 2026

Engineered nanomaterials are widely used in environmental remediation, agriculture, and industrial applications owing to their large specific surface area, high reactivity, and tunable physicochemical properties. However, their release into aquatic environments has raised increasing concerns regarding potential risks to primary producers. Microalgae are [...] Read more.

Engineered nanomaterials are widely used in environmental remediation, agriculture, and industrial applications owing to their large specific surface area, high reactivity, and tunable physicochemical properties. However, their release into aquatic environments has raised increasing concerns regarding potential risks to primary producers. Microalgae are highly sensitive to environmental stressors and play essential roles in photosynthesis, nutrient cycling, carbon fixation, and aquatic food-web stability, making them important model organisms for assessing the toxicity of engineered nanomaterials. This review summarizes the toxic effects and mechanisms of representative engineered nanomaterials, including metal and metal oxide nanoparticles, nanoplastics, and carbon-based nanomaterials, on microalgae. Major toxic pathways include nanoparticle attachment and aggregation on algal surfaces, shading effects, membrane damage, altered permeability, cellular internalization, toxic ion release, reactive oxygen species overproduction, photosynthetic inhibition, and metabolic disturbance. The review further discusses how particle size, morphology, surface coating, dissolution, aging, light, pH, and natural organic matter regulate nanomaterial bioavailability and toxicity. Combined toxicity caused by coexisting nanoparticles or emerging pollutants is also considered, with emphasis on synergistic, antagonistic, and concentration-dependent effects. Finally, recent methodological advances, such as near-native imaging, Raman-based spectroscopy, particle-specific elemental analysis, and multi-omics approaches, are highlighted. This review provides an integrated perspective for understanding nanomaterial toxicity to microalgae and supports future ecological risk assessment in aquatic environments. Full article

(This article belongs to the Section Materials Chemistry)

30 pages, 1324 KB

Open AccessArticle

Cultivar-Dependent Variation in Phenolic Compounds, Anthocyanin Profile, and Fruit Quality Traits in Romanian Blueberry (Vaccinium corymbosum L.)

by Oana-Crina Bujor, Mihaela Iordăchescu, Andrei Cătălin Petre, Anca Amalia Udriște, Adrian Asănică and Liliana Bădulescu

Molecules 2026, 31(12), 2068; https://doi.org/10.3390/molecules31122068 (registering DOI) - 12 Jun 2026

The blueberry (Vaccinium corymbosum L.) is known for its high content of bioactive compounds, which are widely recognized for their health-promoting properties. This study aimed to characterize the fruit quality, total phenolic content (TPC), total monomeric anthocyanin content (TMA), anthocyanin profile and [...] Read more.

The blueberry (Vaccinium corymbosum L.) is known for its high content of bioactive compounds, which are widely recognized for their health-promoting properties. This study aimed to characterize the fruit quality, total phenolic content (TPC), total monomeric anthocyanin content (TMA), anthocyanin profile and antioxidant activity of the nine Romanian V. corymbosum genotypes (‘Augusta’, ‘Azur’, ‘Delicia’, ‘Lax’, ‘Pastel’, ‘Prod’, ‘Safir’, ‘Simultan’, and ‘Vital’) over three consecutive harvest seasons (2023–2025). Significant genotype- and year-dependent variation was observed for all parameters. ‘Lax’ consistently accumulated the highest total anthocyanin content across all three seasons, while ‘Simultan’ exhibited the highest antioxidant activity and total monomeric anthocyanin content. ‘Prod’ consistently recorded the lowest phytochemical values despite achieving the highest firmness in 2025. UPLC analysis identified 10 anthocyanins, covering all five major anthocyanidin classes. Strong positive correlations were found between TPC, TMA, and antioxidant activity. These results confirm that genotype is the primary determinant of blueberry phytochemical composition, as indicated by the largest effect sizes in the two-way ANOVA, with harvest year and genotype × year interaction as statistically significant but secondary modulating factors, and identify ‘Lax’, ‘Simultan’, and ‘Safir’ as promising cultivars for nutraceutical and breeding applications. Full article

(This article belongs to the Special Issue Bioactive Compounds from Fruits and Vegetables)

19 pages, 1246 KB

Open AccessArticle

Supercritical Fluid Extraction of Ergosterol from Lentinula edodes and Pleurotus ostreatus: Optimization and Synergistic Effects of Biomass Pre-Treatments

by Rita Faustino, António Ferreira, Maria Rosário Bronze and Naiara Fernández

Molecules 2026, 31(12), 2067; https://doi.org/10.3390/molecules31122067 - 12 Jun 2026

Ergosterol (ERG) is a bioactive sterol found in fungal cell membranes with reported cholesterol-lowering, antioxidant, and antitumor properties. Supercritical Fluid Extraction (SFE) conditions were optimized for Lentinula edodes (shiitake) using Response Surface Methodology and subsequently applied to Pleurotus ostreatus (oyster). Optimized SFE (690 [...] Read more.

Ergosterol (ERG) is a bioactive sterol found in fungal cell membranes with reported cholesterol-lowering, antioxidant, and antitumor properties. Supercritical Fluid Extraction (SFE) conditions were optimized for Lentinula edodes (shiitake) using Response Surface Methodology and subsequently applied to Pleurotus ostreatus (oyster). Optimized SFE (690 bar, 69.8 °C, no co-solvent) produced significantly more concentrated ERG extracts than Soxhlet extraction for both species—280.57 ± 10.80 mg_ERG/g_extract for shiitake and 95.87 ± 7.18 mg_ERG/g_extract for oyster—corresponding to a 107% and 65% increase, respectively. Three biomass pre-treatments—ultrasound, microwave, and enzymatic—were evaluated in combination with SFE. Enzymatic pre-treatment with chitinase significantly improved ERG concentration: 337.53 ± 23.12 mg_ERG/g_extract for shiitake. These results obtained after analysis of samples by GC-MS demonstrate that high-pressure SFE combined with chitinase pre-treatment is an effective strategy for producing ERG-rich extracts from fungal matrices. Full article

(This article belongs to the Special Issue Supercritical Fluid Extraction of Natural Products)

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24 pages, 4462 KB

Open AccessArticle

Assay-Dependent Variability of Antioxidant Responses in Hop Extracts: Implications for Cross-Study Comparability and Antioxidant Interpretation

by Nora Haring, Blažena Drábová, Želmíra Balážová, Altynay Burkhatovna Abuova and Milan Chňapek

Molecules 2026, 31(12), 2066; https://doi.org/10.3390/molecules31122066 - 12 Jun 2026

Antioxidant activity of plant extracts is commonly interpreted as a directly comparable property despite substantial methodological differences among analytical assays and extraction systems. This study investigated how extraction selectivity and assay chemistry influence antioxidant-associated responses in hop (Humulus lupulus L.) extracts by [...] Read more.

Antioxidant activity of plant extracts is commonly interpreted as a directly comparable property despite substantial methodological differences among analytical assays and extraction systems. This study investigated how extraction selectivity and assay chemistry influence antioxidant-associated responses in hop (Humulus lupulus L.) extracts by integrating experimental and literature-derived datasets. Extracts obtained using different solvents and extraction techniques were evaluated using ABTS, DPPH, and Folin–Ciocalteu (TPC) systems. Multivariate statistical analyses, including principal component analysis (PCA), correlation analysis, and non-parametric comparisons, were applied to normalized datasets to assess assay-dependent variability and cross-study comparability. The results suggested substantial divergence between ABTS- and DPPH-associated responses, including a statistically significant negative correlation between both assay systems. PCA indicated assay-selective separation patterns, while TPC values did not consistently correlate with antioxidant-associated responses. Different extraction conditions were associated with distinct antioxidant response profiles, suggesting selective redistribution of analytically detectable antioxidant fractions rather than uniform changes in antioxidant capacity. Based on these observations, this study proposes the Assay–Extraction Interaction Framework (AEIF), an interpretative framework that views antioxidant activity as a context-dependent analytical response rather than a universal intrinsic property of the extract. Full article

(This article belongs to the Special Issue Research on Plant-Based Polyphenols: Extraction, Purification and Application)

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17 pages, 7239 KB

Open AccessArticle

Dual-Mode Native Mass Spectrometry Screening Identifies Ginsenoside Ligands of 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase (HPPK)

by Xinru Xue, Ronald J. Quinn, Bernd H. A. Rehm, Peter J. Myler and Miaomiao Liu

Molecules 2026, 31(12), 2065; https://doi.org/10.3390/molecules31122065 - 12 Jun 2026

Identification of ligands targeting essential enzymes in Mycobacterium species remains an important strategy for anti-tuberculosis drug discovery. Here, a native mass spectrometry approach was employed using pooled 100-compound mixtures, enabling the direct detection of intact HPPK–ligand complexes in solution. Dual-mode MS acquisitions (low [...] Read more.

Identification of ligands targeting essential enzymes in Mycobacterium species remains an important strategy for anti-tuberculosis drug discovery. Here, a native mass spectrometry approach was employed using pooled 100-compound mixtures, enabling the direct detection of intact HPPK–ligand complexes in solution. Dual-mode MS acquisitions (low collision energy for complex detection and high collision energy for ligand confirmation), combined with an automated data analysis workflow, ensured robust identification of binding events from these complex samples. This strategy led to the identification of several HPPK-binding small molecules, all belonging to the dammarane triterpene glycoside (ginsenoside) class. Subsequent analysis of the hits revealed clear structure–affinity relationships, highlighting how specific aglycone modifications and glycosylation patterns influence binding to HPPK. Our findings expand the known chemical space of HPPK ligands and demonstrate the utility of native MS-based screening coupled with automated data analysis to uncover new ligand scaffolds for challenging enzyme targets. Full article

(This article belongs to the Special Issue Application of Mass Spectrometry Techniques in Analytical Chemistry)

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