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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

13 pages, 1950 KB

Open AccessArticle

The Effect of Selected Cathinones on Natural Cell Membranes: Microelectrophoretic Methods

by Anna Trynda, Katarzyna Karwowska, Weronika Karpowicz, Katarzyna Kazimierska-Drobny and Aneta D. Petelska

Molecules 2026, 31(2), 234; https://doi.org/10.3390/molecules31020234 - 9 Jan 2026

Synthetic cathinones are cathinone analogues that humans have artificially created. The first compounds appeared on the European market in 2005. They belong to a class of drugs called stimulants, classified as new psychoactive substances. Synthetic cathinones are very popular; people use these drugs [...] Read more.

Synthetic cathinones are cathinone analogues that humans have artificially created. The first compounds appeared on the European market in 2005. They belong to a class of drugs called stimulants, classified as new psychoactive substances. Synthetic cathinones are very popular; people use these drugs because they are cheaper “substitutes” for other stimulants. They produce psychostimulant and hallucinogenic effects similar to cocaine, amphetamine, and MDMA, among others. Despite their presence on the market for several years, the precise toxicological impacts of these compounds on the human body remain unknown. Studies were conducted on the effects of selected cathinones (mephedrone, clephedrone) on blood cells: erythrocytes and platelets. The effect of cathinones was determined by measuring the surface density of biological membranes using microelectrophoresis. The continued popularity of these compounds, coupled with limited knowledge of their precise effects on the human body, makes the problem significant and requires ongoing research. Based on the results obtained for mephedrone and clephedrone, it can be concluded that at the tested concentrations (170 ng/mL and 2700 ng/mL), they alter the surface charge density of the biological membranes of red blood cells and platelets. Full article

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24 pages, 1045 KB

Open AccessArticle

Solvatochromic Polarity, Physicochemical Properties, and Spectral Analysis of New Triple NADES-Based on Urea–Glycerol

by Sezan Ahmed, Dimitar Bojilov, Ginka Exner, Soleya Dagnon, Stanimir Manolov and Iliyan Ivanov

Molecules 2026, 31(2), 233; https://doi.org/10.3390/molecules31020233 - 9 Jan 2026

In the present study, ten type-V natural deep eutectic solvents (NADESs) were synthesized and comprehensively characterized, based on urea as a hydrogen-bond acceptor and three different groups of donors—glycerol, organic carboxylic acids, and carbohydrates. Their physicochemical parameters, spectral characteristics (FTIR), surface tension, and [...] Read more.

In the present study, ten type-V natural deep eutectic solvents (NADESs) were synthesized and comprehensively characterized, based on urea as a hydrogen-bond acceptor and three different groups of donors—glycerol, organic carboxylic acids, and carbohydrates. Their physicochemical parameters, spectral characteristics (FTIR), surface tension, and solvatochromic properties were determined using Nile Red, betaine 30, and Kamlet–Taft parameters. The densities of the systems (1.243–1.361 g/cm³) and the high values of molar refraction and polarizability indicate the formation of highly organized hydrogen-bonded networks, with the incorporated carboxyl and hydroxyl groups enhancing the structural compactness of the NADES. Surface tension varied significantly (46.9–80.3 mN/m), defining systems with low, medium, and high polarity. Solvatochromic analysis revealed high E_NR, E_T(30), and E_T^N values, positioning all NADES as highly polar media, comparable or close to water, but with distinguishable H-bond donating/accepting ability depending on the third component. The normalized Kamlet–Taft parameters show that the NADES cover a broad solvent spectrum—from highly H-bond accepting to strongly H-bond donating or dipolar systems—highlighting the potential for fine-tuning the solvent according to target applications. The obtained results highlight the applicability of these NADESs as green, tunable media for the extraction and solvation of bioactive compounds. Full article

20 pages, 3748 KB

Open AccessArticle

Exploring Environmental Element Monitoring Data Using Chemometric Techniques: A Practical Case Study from the Tremiti Islands (Italy)

by Raffaele Emanuele Russo, Martina Fattobene, Silvia Zamponi, Paolo Conti, Ana Herrero and Mario Berrettoni

Molecules 2026, 31(2), 232; https://doi.org/10.3390/molecules31020232 - 9 Jan 2026

Environmental element monitoring is essential for assessing environmental quality, identifying pollution sources, evaluating ecological risks, and understanding long-term contamination trends. Modern monitoring campaigns routinely generate large volumes of complex data that require advanced analytical strategies. This study applied chemometric techniques to analyze elements [...] Read more.

Environmental element monitoring is essential for assessing environmental quality, identifying pollution sources, evaluating ecological risks, and understanding long-term contamination trends. Modern monitoring campaigns routinely generate large volumes of complex data that require advanced analytical strategies. This study applied chemometric techniques to analyze elements and BVOCs (biogenic volatile organic compounds) measured from Posidonia oceanica and related environmental matrices (seawater, sediment, and rhizomes) during three sampling campaigns in the Tremiti Islands (Italy). Twenty-two trace elements were quantified, and BVOC profiles were obtained from the leaf samples. The dataset was analyzed using a combination of univariate visualizations, unsupervised and supervised multivariate techniques, and multi-way methods. PCA (Principal Component Analysis) and PLS-DA (Partial Least Squares-Discriminant Analysis) revealed distinct spatial (leaf section) and temporal (sampling period) trends, supported by consistent elemental markers. A low-level data fusion approach integrating BVOC and element data improved group discrimination and interpretability. PARAFAC (PARAllel FACtor analysis) applied to a three-way array successfully separated background trends from meaningful compositional changes, uncovering latent structures across chemical, spatial, and temporal dimensions. This work illustrates the usefulness of chemometrics in environmental monitoring and the effectiveness of combining multivariate tools and data fusion to improve the interpretability of complex environmental datasets. The methodology used in this study is fully generalizable and applicable to other environmental multi-way datasets. Full article

(This article belongs to the Special Issue Determination of Trace Heavy Metals and Metalloids in Environmental and Food Samples, 3rd Edition)

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18 pages, 1763 KB

Open AccessArticle

Nucleophilic Addition of Stabilized Phosphorus Ylides to Closo-Decaborate Nitrilium Salts: A Synthetic Route to Boron Cluster-Functionalized Iminoacyl Phosphoranes and Their Application in Potentiometric Sensing

by Vera V. Voinova, Eugeniy S. Turyshev, Sergey S. Novikov, Nikita A. Selivanov, Alexander Yu. Bykov, Ilya N. Klyukin, Andrey P. Zhdanov, Mikhail S. Grigoriev, Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov

Molecules 2026, 31(2), 231; https://doi.org/10.3390/molecules31020231 - 9 Jan 2026

This work explores a novel and efficient synthetic approach to a new class of boron cluster derivatives via the nucleophilic addition of stabilized phosphorus ylides, Ph₃P=CHR² (R² = COOEt, CN), to a series of nitrilium salts of the closo [...] Read more.

This work explores a novel and efficient synthetic approach to a new class of boron cluster derivatives via the nucleophilic addition of stabilized phosphorus ylides, Ph₃P=CHR² (R² = COOEt, CN), to a series of nitrilium salts of the closo-decaborate anion, [2-B₁₀H₉NCR¹]⁻ (R¹ = Me, Et, ⁿPr, ⁱPr, Ph). The reaction proceeds regio- and stereospecifically, affording a diverse range of iminoacyl phosphorane derivatives, [2-B₁₀H₉NH=C(R¹)C(PPh₃)R²]⁻, in high isolated yields (up to 95%). The obtained compounds (10 examples) were isolated as tetrabutylammonium or tetraphenylphosphonium salts and thoroughly characterized by multinuclear NMR (¹¹B, ¹H, ¹³C, ³¹P), high-resolution mass spectrometry, and single-crystal X-ray diffraction. The reaction feasibility was found to be strongly influenced by the steric hindrance of the R¹ group. Furthermore, the practical utility of these novel hybrids was demonstrated by employing the [2-B₁₀H₉NH=C(CH₃)C(COOC₂H₅)=PPh₃]⁻ anion as a highly effective membrane-active component in ion-selective electrodes. The developed tetraphenylphosphonium (TPP⁺) sensor exhibited a near-Nernstian response, a low detection limit of 3 × 10⁻⁸ M, and excellent selectivity over a range of common inorganic and organic cations, showcasing the potential of closo-borate-based ionophores in analytical chemistry. Full article

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17 pages, 3371 KB

Open AccessArticle

Simultaneous Quantitative Analysis of Polymorphic Impurities in Canagliflozin Tablets Utilizing Near-Infrared Spectroscopy and Partial Least Squares Regression

by Mingdi Liu, Rui Fu, Guiyu Xu, Weibing Dong, Huizhi Qi, Peiran Dong and Ping Song

Molecules 2026, 31(2), 230; https://doi.org/10.3390/molecules31020230 - 9 Jan 2026

Canagliflozin (CFZ), a sodium–glucose cotransporter 2 (SGLT2) inhibitor, is extensively utilized in the management of type 2 diabetes. Among its various polymorphic forms, the hemi-hydrate (Hemi-CFZ) has been selected as the active pharmaceutical ingredient (API) for CFZ tablets due to its superior solubility. [...] Read more.

Canagliflozin (CFZ), a sodium–glucose cotransporter 2 (SGLT2) inhibitor, is extensively utilized in the management of type 2 diabetes. Among its various polymorphic forms, the hemi-hydrate (Hemi-CFZ) has been selected as the active pharmaceutical ingredient (API) for CFZ tablets due to its superior solubility. However, during the production, storage, and transportation of CFZ tablets, Hemi-CFZ can undergo transformations into anhydrous (An-CFZ) and monohydrate (Mono-CFZ) forms under the influence of environmental factors such as temperature, humidity, and pressure, which may adversely impact the bioavailability and clinical efficacy of CFZ tablets. Therefore, it is imperative to develop rapid, accurate, non-destructive, and non-contact methods for quantifying An-CFZ and Mono-CFZ content in CFZ tablets to control polymorphic impurity levels and ensure product quality. This research evaluated the feasibility and reliability of using near-infrared spectroscopy (NIR) combined with partial least squares regression (PLSR) for simultaneous quantitative analysis of An-CFZ and Mono-CFZ in CFZ tablets, elucidating the quantifying mechanisms of the quantitative analysis model. Orthogonal experiments were designed to investigate the effects of different pretreatment methods and ant colony optimization (ACO) algorithms on the performance of quantitative models. An optimal PLSR model for simultaneous quantification of An-CFZ and Mono-CFZ in CFZ tablets was established and validated over a concentration range of 0.0000 to 10.0000 w/w%. The resulting model, Y_{An-CFZ/Mono-CFZ} = 0.0207 + 0.9919 X, achieved an R² value of 0.9919. By analyzing the relationship between the NIR spectral signals selected by the ACO algorithm and the molecular structure information of An-CFZ and Mono-CFZ, we demonstrated the feasibility and reliability of the NIR-PLSR approach for quantifying these polymorphic forms. Additionally, the mechanism of PLSR quantitative analysis was further explained through the variance contribution rates of latent variables (LVs), the correlations between LVs loadings and tablets composition, and the relationships between LV scores and An-CFZ/Mono-CFZ content. This study not only provides a robust method and theoretical foundation for monitoring An-CFZ and Mono-CFZ content in CFZ tablets throughout production, processing, storage, and transportation, but also offers a reliable methodological reference for the simultaneous quantitative analysis and quality control of multiple polymorphic impurities in other similar drugs. Full article

(This article belongs to the Special Issue Advanced Analytical Tools for Characterization and Quality Control of Food, Drugs, and Natural Active Ingredients, 3rd Edition)

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16 pages, 3124 KB

Open AccessArticle

Effects of Microgravity, Hypergravity, and Ionizing Radiation on the Enzymatic Activity of Proteinase K

by Bartosz Rybacki, Wojciech Wysocki, Tomasz Zajkowski, Robert Brodzik and Beata Krawczyk

Molecules 2026, 31(2), 229; https://doi.org/10.3390/molecules31020229 - 9 Jan 2026

Space conditions offer new insights into fundamental biological and molecular mechanisms. The study aimed to evaluate the enzymatic activity of proteinase K (PK) under extreme conditions relevant to space environments: simulated microgravity, hypergravity, and gamma radiation. PK activity was tested using azocasein (AZO) [...] Read more.

Space conditions offer new insights into fundamental biological and molecular mechanisms. The study aimed to evaluate the enzymatic activity of proteinase K (PK) under extreme conditions relevant to space environments: simulated microgravity, hypergravity, and gamma radiation. PK activity was tested using azocasein (AZO) as a chromogenic substrate, with enzymatic reactions monitored spectrophotometrically at 450 nm. A rotating wall vessel (RWV) simulated microgravity, centrifugation at 1000× g (3303 rpm) generated hypergravity, and gamma radiation exposure used cesium-137 as the ionizing source. PK activity showed no remarkable changes under microgravity after 16 or 48 h; however, higher absorbance values after 96 h indicated enhanced AZO proteolysis compared to 1 g (Earth gravity) controls. In hypergravity, low PK concentrations exhibited slightly increased activity, while higher concentrations led to reduced activity. Meanwhile, gamma radiation caused a dose-dependent decline in PK activity; samples exposed to deep-space equivalent doses showed reduced substrate degradation. PK retained enzymatic activity under all tested conditions, though the type and duration of stress modulated its efficiency. The results suggest that enzyme-based systems may remain functional during space missions and, in some cases, exhibit enhanced activity. Nevertheless, their behavior must be evaluated in a context-dependent manner. These findings may be significant to advance biotechnology, diagnostics, and the development of enzyme systems for space applications. Full article

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13 pages, 959 KB

Open AccessArticle

Potential Cosmetic Applications of Dihydroartemisinin

by Yifan Zhao, Mo Chen, Ying Zheng, Le Zhu, Cui Wu, Yue Ma, Ya Zhao, Dong Zhang, Haidong Jia and Lan Yang

Molecules 2026, 31(2), 228; https://doi.org/10.3390/molecules31020228 - 9 Jan 2026

In recent years, active monomers derived from Chinese herbal medicine and their derivatives have attracted significant attention in the field of skincare product development. Artemisinin and its derivatives, including dihydroartemisinin (DHA), exhibit diverse pharmacological activities such as anti-inflammatory, antibacterial, immunomodulatory, and antitumor effects, [...] Read more.

In recent years, active monomers derived from Chinese herbal medicine and their derivatives have attracted significant attention in the field of skincare product development. Artemisinin and its derivatives, including dihydroartemisinin (DHA), exhibit diverse pharmacological activities such as anti-inflammatory, antibacterial, immunomodulatory, and antitumor effects, showing promising therapeutic potential in skin-related diseases. However, systematic studies on artemisinins in cosmetics are lacking. This study aimed to evaluate the cosmetic potential of DHA by investigating its anti-aging, anti-hair loss, antibacterial, whitening, and anti-glycation activities. Results showed that DHA exhibits multiple biological activities: DHA exhibits anti-aging activity by promoting collagen I synthesis in HDF cell, exhibits anti-hair loss effect by modulating VEGF and DKK1 expression in DPC cell, exhibits antibacterial activity against Malassezia furfur, exhibits whitening activity by suppressing melanin synthesis, and exhibits anti-glycation activity by suppressing glycation reactions. Overall, with the broad biological activities, we believe that DHA holds encouraging promise in the cosmetics industry. Full article

(This article belongs to the Special Issue Bioactive Compounds in Cosmetic Applications)

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25 pages, 2047 KB

Open AccessReview

Advanced Technologies in Extracellular Vesicle Biosensing: Platforms, Standardization, and Clinical Translation

by Seong-Jun Choi, Jaewon Choi, Jin Kim, Si-Hoon Kim, Hyung-Geun Cho, Min-Yeong Lim, Sehyun Chae, Kwang Suk Lim, Suk-Jin Ha and Hyun-Ouk Kim

Molecules 2026, 31(2), 227; https://doi.org/10.3390/molecules31020227 - 9 Jan 2026

Recently, extracellular vesicles (EVs) have emerged as pivotal mediators of intercellular communication that reflect physiological homeostasis and pathological alterations. By encapsulating diverse biomolecules, including proteins, nucleic acids, and lipids, EVs mirror the molecular signatures of their parent cells, thereby positioning EV-based biosensing as [...] Read more.

Recently, extracellular vesicles (EVs) have emerged as pivotal mediators of intercellular communication that reflect physiological homeostasis and pathological alterations. By encapsulating diverse biomolecules, including proteins, nucleic acids, and lipids, EVs mirror the molecular signatures of their parent cells, thereby positioning EV-based biosensing as a transformative platform for noninvasive diagnostics, prognostic prediction, and therapeutic monitoring. This review provides a comprehensive overview of the current state and clinical translation of EV biosensing technologies. Herein, we have discussed ongoing efforts toward standardization and analytical validation (e.g., MISEV2023 and EV-TRACK) and evaluated advances in sensing modalities such as surface plasmon resonance (SPR), electrochemical, fluorescence, and magnetic detection systems, which have significantly improved analytical performance in terms of sensitivity and specificity. Furthermore, we highlight recent developments in multiplexed and multiomics integration at the single-EV level and the application of machine learning to enhance diagnostic accuracy and interpret biological heterogeneity. The clinical relevance of EV biosensing has been explored across multiple disease domains, including oncology, neurology, and cardiometabolic and infectious diseases, with an emphasis on translational progress toward standardized, regulatory-compliant, and scalable platforms. Finally, this review identifies key challenges in manufacturing scale-up, quality control, and point-of-care deployment and proposes a unified framework to accelerate the adoption of EV biosensing as a cornerstone of next-generation precision diagnostics and personalized medicine. Full article

(This article belongs to the Special Issue Multifunctional Nanomaterials for Bioapplications, 2nd Edition)

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22 pages, 1557 KB

Open AccessReview

Hawthorn (Crataegus monogyna Jacq.): A Review of Therapeutic Potential and Applications

by Jagoda Kępińska-Pacelik and Wioletta Biel

Molecules 2026, 31(2), 226; https://doi.org/10.3390/molecules31020226 - 9 Jan 2026

Hawthorn (Crataegus monogyna Jacq.) is a medicinal and nutritional plant widely recognized for its rich phytochemical composition and diverse health-promoting properties. The fruit, leaves, and flowers contain significant amounts of polyphenols, flavonoids, flavonols, phenolic acids and dye compounds with antioxidant properties that [...] Read more.

Hawthorn (Crataegus monogyna Jacq.) is a medicinal and nutritional plant widely recognized for its rich phytochemical composition and diverse health-promoting properties. The fruit, leaves, and flowers contain significant amounts of polyphenols, flavonoids, flavonols, phenolic acids and dye compounds with antioxidant properties that contribute to its strong antioxidant capacity. Numerous studies have demonstrated hawthorn’s beneficial effects on cardiovascular health, including regulation of blood pressure, lipid metabolism, and cardiac function. Additionally, hawthorn exhibits anti-inflammatory, antimicrobial, hypolipidemic, and antidiabetic properties, supporting its role in the prevention and management of chronic diseases. Its potential as a functional food ingredient and natural health supplement is increasingly recognized. However, further clinical trials and standardization of bioactive components are needed to confirm its efficacy, safety, and optimal dosage. Overall, hawthorn represents a valuable natural resource for promoting human health and well-being through diet and phytotherapy. Therefore, the aim of this study is to present—based on the scientific literature—the antioxidant properties of hawthorn and to assess the possibility of using this plant as a functional ingredient. Full article

(This article belongs to the Special Issue Nutritional and Bioactive Components of Edible Parts of Medicinal Plants)

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18 pages, 944 KB

Open AccessArticle

A Model of Demasking and Hydrolysis of Peptide Bonds During Tryptic Digestion of β-Casein and β-Lactoglobulin

by Mikhail M. Vorob’ev

Molecules 2026, 31(2), 225; https://doi.org/10.3390/molecules31020225 - 9 Jan 2026

The prediction of polypeptide chain fragmentation during digestion (proteolysis) of protein substrates by trypsin was carried out for globular β-lactoglobulin (β-LG) and micellar β-casein (β-CN). Despite significant differences in the protein structures of these substrates, the concentrations of peptide fragments are calculated as [...] Read more.

The prediction of polypeptide chain fragmentation during digestion (proteolysis) of protein substrates by trypsin was carried out for globular β-lactoglobulin (β-LG) and micellar β-casein (β-CN). Despite significant differences in the protein structures of these substrates, the concentrations of peptide fragments are calculated as functions of time or degree of hydrolysis using the same equations derived from the general proteolysis model. This model considers the opening of protein substrates in the course of proteolysis, the so-called demasking process, and the subsequent hydrolysis of specific peptide bonds at different rates determined by the amino acid sequence of hydrolyzed sites. The use of this model for in silico prediction of proteolysis is discussed. An algorithm for calculating demasking rate constants based on the experimental distribution of peptide fragments is presented. The calculated concentration dependence on the degree of hydrolysis of peptide bonds was compared with the experimental data for the intermediate and final peptide fragments of β-LG and β-CN. The predicted and experimental concentration curves for the final products were compared based on their curvatures. For both substrates, the predicted redistribution of peptide fragments in the course of proteolysis was found to be consistent with the experimental one. Full article

(This article belongs to the Special Issue Novel Food Processing Technologies and Their Effects on Bioactive Components in Foods)

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24 pages, 2679 KB

Open AccessArticle

Optimization of Stryphnodendron adstringens (Barbatimão) Extraction: Chemical Evaluation, Cytotoxicity, Antioxidant and Anti-Inflammatory Activities

by Cynthia Nara Pereira de Oliveira, Thainá Gomes Peixoto, Luiz Gustavo Modesto Lobo Teixeira, Samuel Beiral Alves Pessoa, Nicole Maia Pedrosa, Viviane Flores Xavier, Paula Melo de Abreu Vieira, Cristina Duarte Vianna Soares, André Augusto Gomes Faraco, Karina Barbosa de Queiroz, Fernanda Guimarães Drummond e Silva and Rachel Oliveira Castilho

Molecules 2026, 31(2), 224; https://doi.org/10.3390/molecules31020224 - 9 Jan 2026

Extracts from the stem bark of Stryphnodendron adstringens (barbatimão) exhibit relevant medicinal properties, such as anti-inflammatory, antioxidant, antimicrobial, and wound-healing activities, which reinforce their potential for developing herbal medicines. The $550 billion plant bioactive market (by 2030) demands safer, green-chemistry-aligned extraction methods for [...] Read more.

Extracts from the stem bark of Stryphnodendron adstringens (barbatimão) exhibit relevant medicinal properties, such as anti-inflammatory, antioxidant, antimicrobial, and wound-healing activities, which reinforce their potential for developing herbal medicines. The $550 billion plant bioactive market (by 2030) demands safer, green-chemistry-aligned extraction methods for responsible industrial scaling. In this study, dry extracts obtained from the stem bark of S. adstringens were obtained by ultrasound-assisted maceration in one- and two-step extraction systems. Parameters such as yield, solvent evaporation time, cost, acute toxicity, epigallocatechin gallate (EGCG) concentration, cell viability, antioxidant potential, and anti-inflammatory activity were evaluated. High-EGCG two-step organic extracts were industrially difficult, needing more raw material and toxic solvents. In contrast, the single-step extracts showed a better balance between yield, cost, safety, and biological efficacy. All extracts showed cell viability above 70% at safe concentrations and significantly reduced the production of inflammatory cytokines. Thus, the results confirm that optimizing single-step extraction, with lower environmental impact solvents, enables producing safe and effective polyphenol-rich extracts, consolidating water as the main candidate for industrial-scale phytotherapeutic formulations of barbatimão, in line with its traditional use in infusions. Full article

(This article belongs to the Special Issue Bioactive Molecules from Natural Sources and Their Functions)

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49 pages, 3935 KB

Open AccessReview

Procyanidins: Structural Properties, Production Methods, and Modern Applications

by Aleksandr Yu. Zakharov, Dmitriy Berillo, Annie Ng, Damir S. Aidarkhanov, Anna V. Tukesheva, Kamila M. Temirkulova, Ainur Tanybayeva, Zulkhair A. Mansurov, Mannix P. Balanay and Vladimir V. Pavlenko

Molecules 2026, 31(2), 223; https://doi.org/10.3390/molecules31020223 - 8 Jan 2026

Procyanidins, a class of substances widely distributed in nature, have attracted the attention of the scientific community due to their bioactive properties, especially with regard to human health. This review is based on an extensive examination of peer-reviewed literature, patents, and clinical trial [...] Read more.

Procyanidins, a class of substances widely distributed in nature, have attracted the attention of the scientific community due to their bioactive properties, especially with regard to human health. This review is based on an extensive examination of peer-reviewed literature, patents, and clinical trial reports published between 2005 and 2025. From an initial pool of more than 300 documents, 283 studies were selected according to criteria of scientific rigor, methodological clarity, and relevance to the research objectives. A literature search was performed using PubMed, PubChem, Google Scholar, Scopus and ResearchGate employing keywords such as Procyanidins, chemical structure, extraction, and health effects. This article provides a comprehensive overview of current methods for obtaining these compounds, which include both natural sources and synthetic approaches. It provides a concise summary of the molecular structure of procyanidins and emphasizes the importance of understanding their conformational features for predicting biological activity. The challenges of establishing correlations between the structural features of procyanidins and their properties are described. In addition, this article explores the many potential applications of these compounds, spanning both biochemistry and the field of design and synthesis of novel materials. This review provides a comprehensive evaluation of Procyanidins, focusing on their geometrical conformation analysis through advanced NMR spectroscopy techniques including homonuclear correlation (COSY, TOCSY), heteronuclear one-bond (HSQC, HMQC), multiple-bond (HMBC) experiments, and through-space correlation (NOESY) in conjunction with various extraction methodologies. Full article

(This article belongs to the Special Issue Flavonoids’ and Other Polyphenols’ Pharmacological Activities for Phytopharmaceutical and Medicinal Applications, 2nd Edition)

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11 pages, 1178 KB

Open AccessArticle

The Modification of Nitrogen to Modulate Perovskite for the Application of p-Type Transparent Conductive Oxides

by Yunting Liang, Kaihua Li, Haixu Chen, Yinling Wang, Shasha Zheng and Liuyang Bai

Molecules 2026, 31(2), 222; https://doi.org/10.3390/molecules31020222 - 8 Jan 2026

Due to the strong electronegativity of oxygen ions, the valence band maximum (VBM) that is derived from the O 2p orbital leads to strong localization, as well as further heavy hole mass and low hole mobility, which makes it extremely difficult to obtain [...] Read more.

Due to the strong electronegativity of oxygen ions, the valence band maximum (VBM) that is derived from the O 2p orbital leads to strong localization, as well as further heavy hole mass and low hole mobility, which makes it extremely difficult to obtain high-conductivity p-type transparent conductive materials. Herein, we propose the strategy of multiple anions through the introduction of weaker electronegative nitrogen, in consideration of the delocalization on VBM, as well as the stability of octahedral anion cages. As such, first-principles calculations in the framework of density functional theory (DFT) are used for this work. Crystal structure prediction software USPEX (version 2023.0) was adopted to investigate the N-O appropriate ratio in CaTiO_3−xN_x (0 ≤ x ≤ 1) to balance the high transmission of light and highly favorable dispersion at the VBM. Furthermore, the p-type TCO performance of CaTiO_3-xN_x was evaluated based on the hole effective mass, hole mobility, and conductivity. The effectiveness of modulating p-type TCO through N-O multiple anions was also evaluated through defect formation energy and ionization energy. Ultimately, the construction of a CaTiO_3-xN_x/Si heterojunction and band alignment were considered for practical application. This approach attempts to boost the diversity of p-type perovskite-based TCOs and opens a new perspective for engineering and innovative material design for sustainable TCOs demand. Full article

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22 pages, 10960 KB

Open AccessArticle

Huisgen Cycloaddition of Azidoazulenes: Synthesis, Structural and Optical Properties of 2- and 6-(1,2,3-Triazol-1-yl)azulenes

by Taku Shoji, Miku Yoshida, Masayuki Iwabuchi, Mitsuki Furuhata, Shigeki Mori, Tetsuo Okujima, Ikumi Uchiyama, Ryuta Sekiguchi and Shunji Ito

Molecules 2026, 31(2), 221; https://doi.org/10.3390/molecules31020221 - 8 Jan 2026

We developed an efficient and modular route to 2- and 6-(1,2,3-triazol-1-yl)azulenes to expand the synthetic accessibility and functional scope of azulene-based π-systems with stimulus-responsive photophysics. Readily accessible 2- and 6-azidoazulenes, prepared in excellent yields via S_NAr reactions of haloazulenes, were subjected [...] Read more.

We developed an efficient and modular route to 2- and 6-(1,2,3-triazol-1-yl)azulenes to expand the synthetic accessibility and functional scope of azulene-based π-systems with stimulus-responsive photophysics. Readily accessible 2- and 6-azidoazulenes, prepared in excellent yields via S_NAr reactions of haloazulenes, were subjected to Cu(I)-catalyzed Huisgen [3 + 2] cycloaddition with a broad range of terminal alkynes to afford the corresponding triazolylazulenes in good to high yields, followed by acid-mediated decarboxylation and Staudinger reduction to enable further diversification to 2-azulenyltriazoles and a 6-aminoazulene derivative. Single-crystal X-ray diffraction analysis revealed substitution-position-dependent torsional arrangements and variations in π-conjugation between the azulene and triazole units. Photophysical characterization by UV/Vis absorption and fluorescence spectroscopy showed pronounced halochromism under acidic conditions, and selected derivatives displayed substantially enhanced fluorescence quantum yields. Overall, these results establish the azulene–1,2,3-triazole motif as a versatile building block for designing optoelectronic π-systems with acid-responsive emission properties. Full article

(This article belongs to the Special Issue Advances in Heterocyclic Synthesis, 2nd Edition)

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33 pages, 1180 KB

Open AccessArticle

Seasonal Variation in Wild Rosmarinus officinalis L.: Phytochemicals and Their Multifunctional Potential Against Metabolic Disorders

by Khaled Kherraz, Khalil Guelifet, Mokhtar Benmohamed, Luca Rastrelli, Latifa Khattabi, Afaf Khadra Bendrihem, Abderrazek Ferhat, Mohamed Amine Ferhat, Khaled Aggoun, Duygu Aygünes Jafari, Barbara Sawicka, Lilya Harchaoui, Wafa Zahnit, Azzeddine Zeraib and Mohammed Messaoudi

Molecules 2026, 31(2), 220; https://doi.org/10.3390/molecules31020220 - 8 Jan 2026

This investigation explored how seasonal variation affects the phytochemical composition and biological potential of Rosmarinus officinalis L., a widely used aromatic and medicinal plant. Aerial parts collected during spring, summer, autumn, and winter were extracted with ethanol and analyzed using LC-ESI-MS/MS, while total [...] Read more.

This investigation explored how seasonal variation affects the phytochemical composition and biological potential of Rosmarinus officinalis L., a widely used aromatic and medicinal plant. Aerial parts collected during spring, summer, autumn, and winter were extracted with ethanol and analyzed using LC-ESI-MS/MS, while total phenolic (TPC) and flavonoid (TFC) contents were determined spectrophotometrically. The extracts were evaluated for antioxidant, anti-inflammatory, enzyme inhibitory, analgesic, antimicrobial, cytotoxic, and photoprotective properties. Major constituents identified in all seasons included luteolin, kaempferol, rutin, and biochanin A. The autumn extract contained the highest phenolic (353.21 ± 4.05 µg GAE/mg) and flavonoid (190.11 ± 5.65 µg QE/mg) levels. Antioxidant assays revealed that the autumn extract had the strongest DPPH radical scavenging activity (IC₅₀ = 24.72 ± 0.16 µg/mL), while the spring extract exhibited the greatest reducing power (A_0.5 = 7.62 ± 0.30 µg/mL). The winter extract demonstrated superior anti-inflammatory activity (IC₅₀ = 28.60 ± 2.84 µg/mL), exceeding the reference drug diclofenac. Only the spring extract inhibited urease (IC₅₀ = 62.26 ± 0.58 µg/mL) and moderately inhibited α-amylase. All seasonal extracts showed notable photoprotective potential, with SPF values between 25.18 and 32.46, well above the recommended minimum. The spring extract also presented strong analgesic activity and no acute toxicity up to 2000 mg/kg. Antimicrobial effects were weak, limited to slight inhibition of Staphylococcus aureus, while moderate cytotoxicity was observed against MCF-7 and MDA-MB-231 breast cancer cells. Overall, seasonal variation significantly influenced the chemical profile and bioactivities of R. officinalis, with autumn and spring identified as the most suitable harvesting periods for pharmaceutical and cosmetic applications. Full article

(This article belongs to the Special Issue Phytochemicals as Valuable Tools for Fighting Metabolic Disorders)

17 pages, 7091 KB

Open AccessReview

Recent Advances in Erinacine A: Preparation, Biological Activities, and Biosynthetic Pathway

by Jingyuan Wang, Huan Liu, Chunlei Wang and Chengwei Liu

Molecules 2026, 31(2), 219; https://doi.org/10.3390/molecules31020219 - 8 Jan 2026

Erinacine A, a cyathane diterpenoid derived from the medicinal and edible fungus Hericium erinaceus, is increasingly recognized for its potent neurotrophic and neuroprotective properties. It demonstrates significant therapeutic promise for neurodegenerative disorders, such as Alzheimer’s and Parkinson’s disease, primarily by stimulating the [...] Read more.

Erinacine A, a cyathane diterpenoid derived from the medicinal and edible fungus Hericium erinaceus, is increasingly recognized for its potent neurotrophic and neuroprotective properties. It demonstrates significant therapeutic promise for neurodegenerative disorders, such as Alzheimer’s and Parkinson’s disease, primarily by stimulating the synthesis of nerve growth factor (NGF). However, the clinical applicability of erinacine A is currently restricted by its low yield from natural sources and high production costs. This challenge has spurred significant research focused on optimizing its production. This review provides a comprehensive overview of the current advancements in the fermentation-based preparation of erinacine A, including both liquid and solid-state cultivation techniques. Furthermore, we summarize its diverse biological activities, spanning neuroprotection, anticancer, and anti-inflammatory effects, and detail the recent discoveries elucidating its complex biosynthetic pathway. This consolidated overview offers insights into strategies for enhancing its production and supports its ongoing development as a therapeutic agent. Full article

(This article belongs to the Special Issue Bioactive Compounds and Small Molecules with Neuroprotective and Anti-Inflammatory Functions)

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17 pages, 3319 KB

Open AccessArticle

Study of Structural, Vibrational, and Molecular Docking Properties of (1S,9aR)-1-({4-[4-(Benzyloxy)-3-methoxyphenyl]-1H-1,2,3-triazol-1-yl}methyl)octahydro-2H-quinolizine

by Dastan Turdybekov, Zhangeldy Nurmaganbetov, Almagul Makhmutova, Dmitry Baev, Yury Gatilov, Dmitrii Pankin, Mikhail Smirnov, Pernesh Bekisheva and Kymbat Kopbalina

Molecules 2026, 31(2), 218; https://doi.org/10.3390/molecules31020218 - 8 Jan 2026

A promising direction for the creation of new biologically active derivatives of the alkaloid lupinine is the synthesis of “hybrid molecules” that combine a fragment of the alkaloid and the pharmacophore of 1,2,3-triazole in their structure. From a biological perspective, this work presents [...] Read more.

A promising direction for the creation of new biologically active derivatives of the alkaloid lupinine is the synthesis of “hybrid molecules” that combine a fragment of the alkaloid and the pharmacophore of 1,2,3-triazole in their structure. From a biological perspective, this work presents the first X-ray diffraction study of a single crystal of (1S,9aR)-1-({4-[4-(Benzyloxy)-3-methoxyphenyl]-1H-1,2,3-triazol-1-yl}methyl)octahydro-2H-quinolizine, a new, recently synthesized 1,2,3-triazole derivative of lupinine. A comparison of theoretically predicted and experimentally observed structural parameters was carried out. The FTIR spectroscopy study and vibrational properties calculations allowed us to interpret the FTIR absorption spectrum and localize specific vibrational modes in quinolizidine, 1,2,3-triazole, and benzene rings. Such information can be fruitful for further characterization of the synthesis process and products. The molecular docking of the compound was performed. It was shown that the studied molecules are capable of interacting with the Mpro binding site via non-covalent and hydrophobic interactions with subsites S3 (Met165, Glu166, Leu167, Pro168) and S5 (Gln189, Thr190, Gln192), which ensure the stabilization of the Mpro substrate. Blocking of the active site of the enzyme in the region of the oxyanion hole does not occur, but stable stacking interactions with the π-system of one of the catalytic amino acids, His41, are observed. Full article

(This article belongs to the Section Molecular Structure)

19 pages, 5577 KB

Open AccessArticle

Active Packaging Films from PBAT/PLA with Rosmarinus officinalis L. Extract: Antioxidant, UV-Shielding, and Compostable Properties

by Xiaoyan He, Lisheng Tang and Ran Huang

Molecules 2026, 31(2), 217; https://doi.org/10.3390/molecules31020217 - 8 Jan 2026

With the growing demand for eco-friendly food packaging, poly(butylene adipate-co-terephthalate) (PBAT)/polylactic acid (PLA) composite films have emerged as promising biodegradable alternatives, but their inherent limitations (e.g., poor antioxidant capacity, weak UV stability, and insufficient antimicrobial activity) hinder practical applications. This study aimed to [...] Read more.

With the growing demand for eco-friendly food packaging, poly(butylene adipate-co-terephthalate) (PBAT)/polylactic acid (PLA) composite films have emerged as promising biodegradable alternatives, but their inherent limitations (e.g., poor antioxidant capacity, weak UV stability, and insufficient antimicrobial activity) hinder practical applications. This study aimed to address these drawbacks by incorporating Rosmarinus officinalis L. extract (RM) as a natural multifunctional additive. PBAT/PLA/RM blend films with RM concentrations of 0.1%, 0.3%, 0.5%, and 1% were fabricated via melt extrusion and blown film processing. Key characterizations were conducted to evaluate thermal stability, mechanical properties, morphology, antioxidant activity, UV-shielding performance, antimicrobial efficacy, and biodegradability. The results showed that RM significantly enhanced the antioxidant capacity of the films, with the highest DPPH radical scavenging activity achieved at 0.3% RM. UV-blocking performance improved incrementally with increasing RM concentration, and films containing ≥0.5% RM filtered over 90% of UVA and UVB radiation. All composite films met biodegradability standards, with over 90% degradation observed after 240 days of composting, though RM prolonged the initial degradation stage by inhibiting early microbial activity. However, the antimicrobial effect of RM was limited, and concentrations exceeding 1% caused film stickiness, impeding processing. This work demonstrates that RM is a viable natural additive for functionalizing PBAT/PLA films, offering enhanced antioxidant and UV-shielding properties while maintaining biodegradability, thus providing a promising solution for sustainable food packaging. Full article

(This article belongs to the Special Issue Biobased Functional Materials for Sustainable Food Packaging and Preservation)

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1 pages, 130 KB

Open AccessCorrection

Correction: Dhiman et al. Rare Earth Doped ZnO Nanoparticles as Spintronics and Photo Catalyst for Degradation of Pollutants. Molecules 2023, 28, 2838

by Pooja Dhiman, Garima Rana, Amit Kumar, Elmuez A. Dawi and Gaurav Sharma

Molecules 2026, 31(2), 216; https://doi.org/10.3390/molecules31020216 - 8 Jan 2026

In the original publication [...] Full article

5 pages, 163 KB

Open AccessEditorial

Two-Dimensional Materials: From Synthesis to Applications, 2nd Edition

by Sake Wang, Nguyen Tuan Hung and Minglei Sun

Molecules 2026, 31(2), 215; https://doi.org/10.3390/molecules31020215 - 8 Jan 2026

Two-dimensional materials continue to redefine modern materials science by offering a unique combination of atomic-scale thickness, tunable electronic structures, and highly accessible surfaces [...] Full article

(This article belongs to the Section Materials Chemistry)

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