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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

32 pages, 477 KB

Open AccessReview

Food Crops (Poaceae, Solanaceae, and Fabaceae) with Anti-Cancer Nutraceutical Prospects: A Review of Plant Extracts

by Edna C. Blanco-Torres, Gildardo Rivera, Timoteo Delgado-Maldonado, Eyra Ortiz-Pérez, Alma D. Paz-González, Ana Verónica Martínez-Vázquez, Erick de Jesús de Luna-Santillana, Jessica L. Ortega-Balleza and Lenci K. Vázquez-Jiménez

Molecules 2026, 31(12), 2126; https://doi.org/10.3390/molecules31122126 (registering DOI) - 16 Jun 2026

Cancer is one of the leading causes of death worldwide and is characterized by the uncontrolled proliferation of cells. The ongoing study of this disease has been vital for designing more effective therapeutic strategies for treating various types of cancer. In this regard, [...] Read more.

Cancer is one of the leading causes of death worldwide and is characterized by the uncontrolled proliferation of cells. The ongoing study of this disease has been vital for designing more effective therapeutic strategies for treating various types of cancer. In this regard, natural chemistry as a cancer treatment represents a promising alternative for redefining therapies against this disease. Natural products for treating cancer, classified as nutraceuticals, are emerging as highly interesting alternatives due to their ability to participate in different cellular pathways and their low toxicity. This study aims to provide an overview of the potential of nutraceuticals derived from edible plants in the prevention and complementary treatment of cancer, including their reported bioactive compounds and mechanisms of action. Full article

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

14 pages, 3713 KB

Open AccessArticle

Exploring the Mechanism of Umami Peptide Binding with the T1R1/T1R3 Receptor via Molecular Dynamics Simulations

by Chenyi Lu, Binghan Wu, Xianbing Xu and Haiyang Zhang

Molecules 2026, 31(12), 2125; https://doi.org/10.3390/molecules31122125 (registering DOI) - 16 Jun 2026

The Pacific oyster (Crassostrea gigas) is well known for its pronounced umami taste. Here the interaction between the T1R1/T1R3 taste receptor and three oyster-based peptides, namely, FLNQDEEAR (FR-9), EEFLK (EK-5), and FNKEE (FE-5), was investigated via molecular docking and molecular dynamics [...] Read more.

The Pacific oyster (Crassostrea gigas) is well known for its pronounced umami taste. Here the interaction between the T1R1/T1R3 taste receptor and three oyster-based peptides, namely, FLNQDEEAR (FR-9), EEFLK (EK-5), and FNKEE (FE-5), was investigated via molecular docking and molecular dynamics (MD) simulations, as well as molecular mechanics Poisson–Boltzmann surface area (MM–PBSA) and residue–residue contact score (RRCS) analyses. A full-length human T1R1/T1R3 heterodimer was constructed with AlphaFold3. MD simulations indicated that the binding of FR-9 led to a large structural fluctuation, a large radius of gyration, and a large solvent accessible surface; on the contrary, FE-5 yielded the most stable receptor–ligand complex. The MM-PBSA analysis showed that the binding free energies of the three peptides were in the order of FR-9 > EK-5 > FE-5. The RRCS analysis indicated that RRCS values per residue were in the order of FR-9 < EK-5 < FE-5, in line with the reported umami score, and that the highest taste score of FE-5 originated from the hydrophobic interactions between Glu301 (receptor) and Phe1 (ligand) as well as the salt bridges between arginine (Arg277 and Arg307, receptor) and glutamic acid (Glu4 and Glu5, ligand) residues. These findings show that structural stability and residue contact density were more informative than binding affinity for distinguishing the taste intensity of umami peptides. Full article

(This article belongs to the Special Issue Advances in Modeling and Simulation of Biomolecules)

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46 pages, 2459 KB

Open AccessReview

Homomultimeric FAP Inhibitor-Based Radioligands for Cancer Theranostics: Design Principles, Structure–Function Relationships, and Preclinical Performance

by Zhiyang Wu, Eleni Gourni, Sanjana Ballal, Pieter Van der Veken and Frank Roesch

Molecules 2026, 31(12), 2124; https://doi.org/10.3390/molecules31122124 (registering DOI) - 16 Jun 2026

Fibroblast activation protein (FAP) has emerged as a promising target for the development of cancer radiotheranostics due to its selective overexpression in cancer-associated fibroblasts (CAFs) within the tumor stroma. Affinity and selectivity refer to the binding affinities of FAP inhibitors toward FAP and [...] Read more.

Fibroblast activation protein (FAP) has emerged as a promising target for the development of cancer radiotheranostics due to its selective overexpression in cancer-associated fibroblasts (CAFs) within the tumor stroma. Affinity and selectivity refer to the binding affinities of FAP inhibitors toward FAP and related family members, whereas the accumulation of radiolabeled-FAP inhibitors varies by tumor type. Although monomeric FAP inhibitors (FAPIs) have shown extraordinary utility in diagnostic imaging, their clinical application in radiotherapy has been limited by short tumor retention times and heterogeneous uptake. To address these challenges, homomultimeric FAPI ligands—featuring two or more identical FAP-targeting motifs—have been developed with the aim of enhancing binding avidity and prolonging tumor residence. This review comprehensively examines the evolution of homomultimeric FAPI ligands, from molecular design and preclinical validation to early clinical implementation. We highlight how dimeric and higher-order multimeric constructs improve tumor retention and therapeutic efficacy compared to monomers, while also discussing the impact of linker chemistry, valency, and scaffold architecture on pharmacokinetics and targeting efficiency. Preclinical studies demonstrate that optimized dimers and trimers achieve superior tumor-to-background ratios and sustained tumor uptake, whereas excessive multimerization can lead to steric hindrance and reduced efficacy. Clinical data from pioneering studies using agents such as [¹⁷⁷Lu]Lu-DOTAGA.(SA.FAPi)₂ and [¹⁷⁷Lu]Lu-DOTAGA.Glu.(FAPi)₂ confirm prolonged tumor retention, encouraging therapeutic responses and a favorable safety profile in advanced cancers. However, translational challenges remain, including the need for better preclinical models that reflect stromal FAP heterogeneity, optimized radiometal–chelator pairs, and standardized dosing protocols for comparative clinical trials. Overall, homomultimeric FAPI ligands represent a significant advance in FAP-targeted theranostics, offering a robust platform for personalized cancer management. Full article

(This article belongs to the Special Issue New Advances in Radiopharmaceutical Sciences, 2nd Edition)

14 pages, 764 KB

Open AccessArticle

Gastrodin Inhibits Bacterial Biofilm Formation, Thereby Activating the Antibacterial Activity of Antibiotics

by Ji-Hyun Yoon, Yeo-Jin Kim and Ki-Young Kim

Molecules 2026, 31(12), 2123; https://doi.org/10.3390/molecules31122123 (registering DOI) - 16 Jun 2026

(1) Background: The increasing antibiotic resistance of pathogens is necessitating new therapies that target virulence factors. Virulence factors include biofilm formation, which is a key pathogenic factor involved in bacterial pathogenicity and resistance. (2) Methods: Initially, biofilm formation assays were performed to screen [...] Read more.

(1) Background: The increasing antibiotic resistance of pathogens is necessitating new therapies that target virulence factors. Virulence factors include biofilm formation, which is a key pathogenic factor involved in bacterial pathogenicity and resistance. (2) Methods: Initially, biofilm formation assays were performed to screen the biofilm formation inhibition effects of gastrodin. A bacterial growth assay was performed to examine the synergistic effects and qRT-PCR was performed to identify the underlying molecular regulatory mechanisms. (3) Results: Gastrodin inhibits biofilm formation by bacteria such as E. faecalis (IC₅₀ = 1.56 μg/mL), E. faecium (IC₅₀ = 0.19 μg/mL), S. aureus (IC₅₀ = 6.25 μg/mL), C. acnes (IC₅₀ = 0.78 μg/mL), S. sobrinus (IC₅₀ = 12.5 μg/mL), P. aeruginosa (IC₅₀ = 25.00 μg/mL), and E. coli (IC₅₀ = 25. 10 μg/mL) without directly affecting bacterial growth, as shown by bacterial growth assay. Gastrodin also reduced the expression of cytolysin genes (cylLS, cylR2, and cylM), quorum sensing genes (fsrB, fsrC, gelE, ebpA, ebpB, acm, scm, and bps) and biofilm virulence genes (esp) as shown by qRT-PCR analysis and exhibited dramatic synergistic antibacterial effects in the growth assay. (4) Conclusions: These results suggest that gastrodin may be a promising novel antibacterial adjuvant for biofilm-related bacterial infections, but further experiments, including in vivo assays, are still needed. Full article

(This article belongs to the Special Issue Advancement in Phytochemistry and Pharmacology of Medicinal Plants)

20 pages, 6347 KB

Open AccessArticle

Cryptotanshinone as a Multi-Target Natural Terpenoid with Bronchodilator Potential: Insights from Integrated In Vitro and In Silico Studies

by Naima Salem Rodwan, Aysegul Koc Nas, Saliha Aysenur Cam Ozunlu, Fatma Uysal, Muhammet Zahit Celik, Halil Kara and Seyfullah Oktay Arslan

Molecules 2026, 31(12), 2122; https://doi.org/10.3390/molecules31122122 (registering DOI) - 16 Jun 2026

Asthma is a chronic airway disease characterized by inflammation, bronchial hyperresponsiveness, and airflow limitation, highlighting the need for novel bronchodilator agents. Cryptotanshinone (CT), a bioactive diterpenoid derived from Salvia miltiorrhiza, exhibits anti-inflammatory and vasodilatory properties; however, its direct effects on airway smooth [...] Read more.

Asthma is a chronic airway disease characterized by inflammation, bronchial hyperresponsiveness, and airflow limitation, highlighting the need for novel bronchodilator agents. Cryptotanshinone (CT), a bioactive diterpenoid derived from Salvia miltiorrhiza, exhibits anti-inflammatory and vasodilatory properties; however, its direct effects on airway smooth muscle remain poorly characterized. This study investigated the bronchodilatory activity of CT and its pharmacological mechanisms. Molecular docking was performed to evaluate potential interactions with M₃ muscarinic receptors and L-type calcium channels. Functional experiments were conducted using isolated guinea pig tracheal smooth muscle preparations. The relaxant effects of CT (10⁻⁷–3 × 10⁻⁴ M) were evaluated against carbachol (1 µM)- and high-K⁺ (80 mM)-induced contractions. Docking predicted favorable binding of CT to the M₃ receptor and L-type Ca²⁺ channel, with binding energies of −9.854 and −9.951 kcal/mol, respectively. In vitro, CT produced concentration-dependent relaxation of CCh-induced contractions, reaching a maximal effect of 41.9 ± 2.58% at 3 × 10⁻⁴ M (pEC₅₀ = 4.60). CT produced minimal relaxation in high-K⁺-induced contractions, suggesting receptor-mediated rather than non-selective smooth muscle inhibition. CT also produced a parallel rightward shift of the CCh concentration–response curve at 10⁻⁵ M, whereas a higher concentration (10⁻⁴ M) altered the maximal contractile response, suggesting concentration-dependent pharmacological effects. Pharmacological inhibition studies indicated the involvement of muscarinic receptor-mediated mechanisms, with additional contributions from calcium channel-related mechanisms and partial involvement of the NO/cGMP pathway, while β₂-adrenergic signaling and potassium channels were not significantly involved. These findings suggest that CT exerts bronchodilatory effects through the involvement of multiple pharmacological pathways relevant to airway smooth muscle regulation and provide preliminary mechanistic evidence supporting further investigation. Full article

(This article belongs to the Special Issue Role of Natural Products in Inflammation, 2nd Edition)

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31 pages, 1672 KB

Open AccessArticle

Comparative Physicochemical Characterization of Maltodextrins Derived from Starches of Red-, Purple-, and Light-Fleshed Potato Cultivars (Solanum tuberosum L.)

by Dorota Gumul, Justyna Rosicka-Kaczmarek, Magdalena Orczykowska, Marcin Łukasiewicz, Karolina Miśkiewicz, Joanna Sobolewska-Zielińska and Anna Areczuk

Molecules 2026, 31(12), 2121; https://doi.org/10.3390/molecules31122121 (registering DOI) - 16 Jun 2026

The objective of this study was to examine the physicochemical properties of maltodextrins derived from starch isolated from red- and purple-fleshed potatoes, in comparison to those obtained from light-fleshed potatoes. The investigation focused on several parameters, including dextrose equivalent (DE), non-carbohydrate components, maltooligosaccharide [...] Read more.

The objective of this study was to examine the physicochemical properties of maltodextrins derived from starch isolated from red- and purple-fleshed potatoes, in comparison to those obtained from light-fleshed potatoes. The investigation focused on several parameters, including dextrose equivalent (DE), non-carbohydrate components, maltooligosaccharide profile, particle size, surface morphology, water-binding capacity, solubility, rheological properties, structural composition as determined by Fourier transform infrared spectroscopy (FT-IR), and molecular weights. Maltodextrins sourced from the starch of colored potato varieties exhibit superior functional properties, notably nearly 100% solubility and enhanced water absorption capacity. This is attributed to their fine microstructure, which promotes hydration and facilitates the diffusion of water into the interior of the particles, in contrast to maltodextrins derived from the starch of yellow potato varieties. This phenomenon is also influenced by the maltooligosaccharide profile, characterized by a high proportion of low-molecular-weight sugars, lower molecular weights, and polydispersity (Pd), as well as the low SPAN of these maltodextrins. Additionally, maltodextrins derived from the starch of yellow potato varieties (Tajfun and Lord) formed soft gels, whereas those from colored potatoes resulted in hard gels. Full article

(This article belongs to the Special Issue Functional Polysaccharide Systems: From Molecular Interactions to Innovative Applications)

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15 pages, 1278 KB

Open AccessArticle

Portable Spatially Offset Raman Spectroscopy for Rapid Detection of Methanol and Ethanol in Pisco Through Sealed Containers

by Yalan Wu, Beatriz Hatta-Sakoda, Victor Hugo Toledo-Herrera, Claudia Gastelumendi and Luis E. Rodríguez-Saona

Molecules 2026, 31(12), 2120; https://doi.org/10.3390/molecules31122120 (registering DOI) - 16 Jun 2026

In this study, we introduced a portable spatially offset Raman spectroscopy (SORS) system that permits rapid, non-destructive acquisition of Raman spectra from bottled Pisco spirits, providing a practical and non-invasive solution for in situ quality control. Pisco, a Peruvian distilled spirit, was selected [...] Read more.

In this study, we introduced a portable spatially offset Raman spectroscopy (SORS) system that permits rapid, non-destructive acquisition of Raman spectra from bottled Pisco spirits, providing a practical and non-invasive solution for in situ quality control. Pisco, a Peruvian distilled spirit, was selected as a case study because methanol occurs naturally during fermentation and distillation, and the product is susceptible to adulteration. Methanol and ethanol levels in Pisco were determined using gas chromatography (GC–FID). Methanol levels in 94 authentic Pisco samples ranged from 7.4 to 67 mg/100 mL, remaining below the regulatory limits established for fruit brandies. For pure Pisco samples, the handheld SORS device demonstrated strong predictive performance for determining methanol (SEP = 0.003%, Rpre = 0.92) and ethanol (SEP = 1.25%, Rpre = 0.98) content. To further assess model applicability across a broader methanol concentration range, randomly selected Pisco samples were fortified with methanol (0.11–9.85%), resulting in a prediction model with excellent performance for methanol quantification (SEP = 0.17%; Rpre = 0.995). Overall, the SORS-based approach showed robust analytical capability, underscoring its potential as a non-contact, non-destructive technique for rapid quantification of methanol and ethanol in sealed glass containers. Full article

(This article belongs to the Special Issue Analytical Methods for Food and Environmental Pollutants: Current and Future Perspectives, 2nd Edition)

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17 pages, 3020 KB

Open AccessArticle

Photocatalytic Performance of g-C₃N₄ for Organic Peroxide Production Wastewater Under Visible Light

by Zichun Yan, Banban Qiang, Wankai Yan, Hongfu Li and Hao Zhang

Molecules 2026, 31(12), 2119; https://doi.org/10.3390/molecules31122119 (registering DOI) - 16 Jun 2026

To explore the treatment-efficient photocatalytic system for organic peroxide production wastewater under visible light, the g-C₃N₄ catalyst, synthesized via thermal polycondensation, exhibited distinct optical absorption properties confirmed by UV-vis diffuse reflectance spectroscopy (UV–vis DRS). Operational parameters—specifically pH, catalyst loading, light [...] Read more.

To explore the treatment-efficient photocatalytic system for organic peroxide production wastewater under visible light, the g-C₃N₄ catalyst, synthesized via thermal polycondensation, exhibited distinct optical absorption properties confirmed by UV-vis diffuse reflectance spectroscopy (UV–vis DRS). Operational parameters—specifically pH, catalyst loading, light intensity, and reaction time—were systematically optimized. Under optimal conditions (pH 5, g-C₃N₄ dosage 1.0 g/L, light intensity 1300 W/m², reaction time 4 h), the system removed 72.8% of the COD, significantly enhancing the wastewater biodegradability (B/C ratio increased from 0.118 to 0.193). Analytical techniques, including gas chromatography–mass spectrometry (GC-MS) and UV-vis absorption spectroscopy, verified the effective decomposition of organic contaminants. Furthermore, radical quenching assays identified superoxide radicals (·O₂⁻) and photogenerated electrons (e⁻) as the primary reactive species driving the photocatalytic process, highlighting the potential of g-C₃N₄ for industrial wastewater pretreatment. Full article

(This article belongs to the Special Issue Green Catalysis Technology for Sustainable Energy Conversion)

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28 pages, 139694 KB

Open AccessArticle

Exploring Active Ingredients and Mechanisms of Crataegi fructus Extract in Alleviating MAFLD via the AMPK/PPAR Pathway by Multi-Omics

by Xing Yan, Lulu Zheng, Yuexiang Xiao, Ya Xu, Qing Xu, Lihua Zeng, Siqi Hu, Deqing Ruan and Zhixin Wang

Molecules 2026, 31(12), 2118; https://doi.org/10.3390/molecules31122118 (registering DOI) - 16 Jun 2026

The fruit of Crataegi fructus (CF) is a traditional “medicine food” herb widely used for its lipid-lowering properties, but its active ingredients and mechanisms against metabolic dysfunction-associated fatty liver disease (MAFLD) remain poorly understood. This study employed an integrated multi-omics approach, combining serum [...] Read more.

The fruit of Crataegi fructus (CF) is a traditional “medicine food” herb widely used for its lipid-lowering properties, but its active ingredients and mechanisms against metabolic dysfunction-associated fatty liver disease (MAFLD) remain poorly understood. This study employed an integrated multi-omics approach, combining serum metabolomics, liver transcriptomics, weighted gene co-expression network analysis (WGCNA), network pharmacology, and molecular docking, to systematically investigate the effects of CF extract (CFE) in a high-fat diet (HFD)-induced mouse model of MAFLD. Our analysis revealed that CFE treatment significantly reduced body weight gain (p < 0.01), improved glucose tolerance and insulin sensitivity (p < 0.01), and alleviated hepatic steatosis, as evidenced by reduced lipid accumulation and decreased NAS scores (p < 0.001). Metabolomics analysis showed that CFE reversed HFD-induced disturbances in serum fatty acids, glycerophospholipids, and bile acid metabolites. Transcriptomics further revealed that the AMPK and PPAR signalling pathways were critically involved in the regulation of lipid metabolism by which CFE alleviated MAFLD. Consistently, CFE treatment resulted in significant upregulation of AMPK and PPARα expression (p < 0.001) and downregulation of CD36 and DPP4 (p < 0.001), as confirmed by Western blotting and qPCR. Furthermore, integration of WGCNA and network pharmacology pinpointed chlorogenic acid (CA), ursolic acid (UA), and oleanolic acid (OA) as the primary bioactive components, and their lipid-lowering effects were validated in FFA-treated THLE-2 cells. In conclusion, this study offers preliminary insights into the lipid-lowering mechanisms of CFE via regulation of the AMPK/PPARα/CD36/DPP4 signalling pathway and support its further development as a functional food ingredient for MAFLD prevention. Full article

(This article belongs to the Special Issue Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 3rd Edition)

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22 pages, 6940 KB

Open AccessArticle

Comparison of Ginsenoside Content and In Vitro Biological Activity of Extracts Derived from Hairy Root Cultures and Field-Cultivated Roots of Panax quinquefolium

by Grażyna Szymańska, Weronika Gonciarz, Patrycja Jaroniek, Angelika Szymańska and Ewa Kochan

Molecules 2026, 31(12), 2117; https://doi.org/10.3390/molecules31122117 (registering DOI) - 16 Jun 2026

Field-cultivated roots of Panax quinquefolium represent the natural source of biologically active compounds, e.g., ginsenosides, while transformed roots provide a controlled alternative for their production. Ginsenoside levels from both the sources were determined with the use of the HPLC method. The extracts were [...] Read more.

Field-cultivated roots of Panax quinquefolium represent the natural source of biologically active compounds, e.g., ginsenosides, while transformed roots provide a controlled alternative for their production. Ginsenoside levels from both the sources were determined with the use of the HPLC method. The extracts were tested for antimicrobial activity using the MIC and MBC/MFC methods, as well as for cytotoxic activity on the AGS (gastric cancer) cell line, Hs68 (human fibroblasts), and L929 (mouse fibroblasts) lines using the MTT assay. Additionally, the lack of pro-inflammatory activity of the plant materials was assessed using a monocyte activation test. The tested P. quinquefolium roots differed quantitatively and qualitatively in their ginsenoside profiles, and the highest amount was recorded in the transformed roots (204.62 ± 5.56 mg/g extract ± SE). The extracts exhibited the strongest antimicrobial activity against the Escherichia coli strain. Low activity of the tested extracts was observed against Candida species. In the tested cell lines (AGS, Hs68, L929), a dose-dependent decrease in cell viability was observed, with the field root extract exhibiting the highest cytotoxic activity in the concentration range of 2.5–10 mg/mL. All tested extracts proved to be safe and did not stimulate a pro-inflammatory response. Full article

(This article belongs to the Special Issue Biological Evaluation of Plant Extracts, 2nd Edition)

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28 pages, 8738 KB

Open AccessReview

Lignin-Derived Biochar in Biorefineries: Linking Structure–Property Relationships to Emerging Contaminant Removal and Controlled Release Applications

by Francisco Flores-Céspedes and Luis García-Fuentes

Molecules 2026, 31(12), 2116; https://doi.org/10.3390/molecules31122116 (registering DOI) - 16 Jun 2026

Lignin is an abundant aromatic biopolymer generated as a major by-product in lignocellulosic biorefineries, and its efficient valorization is essential for improving process sustainability and economic viability. Among current upgrading strategies, the conversion of lignin into lignin-derived biochar (LDB) has emerged as a [...] Read more.

Lignin is an abundant aromatic biopolymer generated as a major by-product in lignocellulosic biorefineries, and its efficient valorization is essential for improving process sustainability and economic viability. Among current upgrading strategies, the conversion of lignin into lignin-derived biochar (LDB) has emerged as a promising route because of its high carbon yield, scalable production, and tunable physicochemical properties. This review examines the relationships between lignin structure, thermochemical conversion pathways, and the resulting properties of LDB materials within biorefinery systems. The influence of different technical lignins and conversion routes, including pyrolysis and hydrothermal carbonization, is critically discussed together with post-functionalization strategies. Particular attention is devoted to emerging applications in contaminant adsorption and controlled release systems for agrochemicals. The adsorption mechanisms governing pharmaceuticals, pesticides, microplastics, and PFAS removal are analyzed, while the dual role of LDB as both adsorbent and delivery platform is highlighted. Current limitations include lignin heterogeneity, lack of standardized evaluation protocols, and insufficient validation under realistic environmental conditions. Overall, LDB represents a versatile and scalable platform for lignin valorization and sustainable material design within circular bioeconomy frameworks. Full article

(This article belongs to the Special Issue Lignin Valorization in Biorefineries)

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5 pages, 177 KB

Open AccessEditorial

Bioactive Compounds, Food Fermentation, and Sustainable Valorization: Advances, Gaps, and Future Directions

by Irene Dini

Molecules 2026, 31(12), 2115; https://doi.org/10.3390/molecules31122115 (registering DOI) - 16 Jun 2026

The growing global emphasis on sustainability, public health, and food innovation is reshaping the scientific and industrial perceptions of plant-based bioactive compounds and agrofood by-products [...] Full article

(This article belongs to the Special Issue Bioactive Compounds in Foods and Their By-Products)

22 pages, 3029 KB

Open AccessArticle

Metabolomic Analysis of Heliopsis longipes Roots Across Phenological Stages

by Victoria Ruiz-Castillo, Ramón Gerardo Guevara-González, César Ibarra-Alvarado, Pedro Alberto Vázquez-Landaverde, Eduardo Rodríguez de San Miguel, Pablo Aguilar-Rodríguez, Martha Elena García-Aguilera, Nuria Esturau-Escofet and Alejandra Rojas-Molina

Molecules 2026, 31(12), 2114; https://doi.org/10.3390/molecules31122114 (registering DOI) - 16 Jun 2026

Heliopsis longipes, commonly known as chilcuague, is a Mexican medicinal plant recognized for its diverse biological activities, largely attributed to its alkamide content, particularly affinin. However, metabolic variations associated with plant development remain poorly understood. This study evaluated the influence of phenological [...] Read more.

Heliopsis longipes, commonly known as chilcuague, is a Mexican medicinal plant recognized for its diverse biological activities, largely attributed to its alkamide content, particularly affinin. However, metabolic variations associated with plant development remain poorly understood. This study evaluated the influence of phenological stage on the phytochemical profile and vasodilatory activity of H. longipes roots. Dichloromethane root extracts from plants at different developmental stages were analyzed using metabolomics based on ¹H NMR spectroscopy, complemented by GC–MS profiling. Major alkamides were isolated and structurally characterized as analytical standards. Notably, three alkamides, N-isobutylundeca-2(E)-en-8,10-diynamide, N-isobutylundeca-3(E)-en-8,10-diynamide, and N-isobutyl-2(E),4(Z)-undecadiene-8,10-diynamide, are reported for the first time in H. longipes roots. Multivariate analyses (PCA and OPLS-DA) revealed significant stage-dependent metabolic variation, particularly in affinin. The lack of correlation between valine decarboxylase activity and affinin levels suggests additional regulatory steps in its biosynthesis. Vasodilatory activity increased during development, reaching maximum effect during fructification and defoliation stages, with no significant differences between them. These findings highlight the impact of phenological stage on alkamide production and bioactivity, providing a basis for optimizing cultivation and harvest timing. Full article

(This article belongs to the Special Issue Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity)

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24 pages, 4044 KB

Open AccessArticle

Carbazole-Based Ester Derivatives as Potential α-Glucosidase Inhibitors; Synthesis, Biological Evaluation, and Molecular Docking Studies

by Leyla Kaya, Mehmet F. Saglam, Rabia Sarıbas, Murat Bingul, Alev Arslantürk Bingül, Mahmut Yıldız, Hasan Sahin, Sadık Metin Ceyhan, Ustun Utkan Acar, Hakan Kandemir and Ibrahim F. Sengul

Molecules 2026, 31(12), 2113; https://doi.org/10.3390/molecules31122113 (registering DOI) - 16 Jun 2026

In this study, a new range of carbazole linked mono- and bis-ester derivatives were successfully synthesized and evaluated for their in vitro anti-diabetic activity through α-amylase and α-glucosidase inhibition. The synthetic approach for the preparation of mono-esters 5a–j and bis-esters 7a [...] Read more.

In this study, a new range of carbazole linked mono- and bis-ester derivatives were successfully synthesized and evaluated for their in vitro anti-diabetic activity through α-amylase and α-glucosidase inhibition. The synthetic approach for the preparation of mono-esters 5a–j and bis-esters 7a–j was achieved by the reaction of carbazole-3-methanol 4 and carbazole-3,6-dimethanol 6 with a variety of acyl chlorides. The targeted compounds displayed generally weak α-amylase inhibition but significant and selective inhibition against α-glucosidase. Among them, 7a, 7g, and 7j exhibited dual inhibitory activity, while 7f was selective for α-glucosidase, and 7d and 5g for α-amylase. Notably, 7g was the most potent compound (IC₅₀ = 22.79 µM), surpassing Acarbose. In addition, molecular docking studies of the synthesized compounds were carried out to investigate their interactions with the α-glucosidase enzyme. Overall, targeted carbazole-based ester derivatives show promising results as selective anti-diabetic agents. Full article

(This article belongs to the Special Issue Design, Synthesis, and Theoretical Studies of Enzyme Inhibitors)

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5 pages, 3797 KB

Open AccessCorrection

Correction: Ruan et al. Comparison of Extraction, Isolation, Purification, Structural Characterization and Immunomodulatory Activity of Polysaccharides from Two Species of Cistanche. Molecules 2025, 30, 4754

by Jingya Ruan, Juan Zhang, Lequan Yu, Ping Zhang, Anxin Chen, Dongmei Wang, Yi Zhang and Tao Wang

Molecules 2026, 31(12), 2112; https://doi.org/10.3390/molecules31122112 (registering DOI) - 16 Jun 2026

In the original publication [...] Full article

(This article belongs to the Section Food Chemistry)

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20 pages, 3512 KB

Open AccessArticle

Diosmetin Modulates EMT-Associated Plasticity and Fibroblast-Activation Markers in Parallel Breast Cancer In Vitro Models

by Monika Michalczyk, Joanna Kubik, Aleksandra Józefczyk, Magdalena Iwan, Ewelina Humeniuk, Grzegorz Adamczuk, Mariola Michalczuk, Barbara Madej-Czerwonka, Maciej Czerwonka and Agnieszka Korga-Plewko

Molecules 2026, 31(12), 2111; https://doi.org/10.3390/molecules31122111 (registering DOI) - 16 Jun 2026

Metastasis remains the leading cause of mortality in breast cancer and is closely linked to epithelial–mesenchymal transition (EMT) and tumor microenvironment (TME)-associated processes. Diosmetin (DT), the active metabolite of diosmin, a widely used venoactive drug, has emerged as a potential anticancer agent. Building [...] Read more.

Metastasis remains the leading cause of mortality in breast cancer and is closely linked to epithelial–mesenchymal transition (EMT) and tumor microenvironment (TME)-associated processes. Diosmetin (DT), the active metabolite of diosmin, a widely used venoactive drug, has emerged as a potential anticancer agent. Building on our previous findings demonstrating that DT enhances doxorubicin efficacy, this study investigated its effects on tumor cell plasticity and stromal activation-associated responses. EMT was induced in MCF-7 cells, while a stromal model was established by TGF-β-mediated activation of BJ fibroblasts toward a cancer-associated fibroblast (CAF)-like phenotype. Additionally, doxorubicin-induced senescence was generated in fibroblasts. Migration assays and quantitative real-time PCR were used to assess functional and transcriptional changes. EMT induction resulted in decreased CDH1 expression and increased levels of VIM, MMP2, MMP9, IL-6, and HIF-1A, accompanied by enhanced migratory activity. DT attenuated TGF-β-induced CAF-like activation, as reflected by reduced expression of ACTA2, HGF, MMP2, MMP9, and IL6, and modulated hyaluronan turnover-related genes. Moreover, DT partially alleviated selected senescence-associated features in doxorubicin-treated fibroblasts. Collectively, these findings indicate that DT modulates EMT-associated plasticity and stromal activation-related responses in parallel in vitro models. Given its origin as a metabolite of a clinically used compound and its previously demonstrated chemosensitizing properties, DT may warrant further investigation as a potential adjunctive agent to modulate tumor- and stromal-associated processes in breast cancer. Full article

(This article belongs to the Special Issue Effect of Natural Products in the Cancer Therapy Mechanism—2nd Edition)

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14 pages, 1822 KB

Open AccessArticle

Antioxidant and Anti-Inflammatory Activities of Phytoecdysteroids from Vitex madiensis (Oliv.)

by Ghislaine Boungou-Tsona, Caroline Decombat, Kevin Bikindou, Maël Gainche, Isabelle Ripoche, Laetitia Delort, Florence Caldefie-Chézet, Aubin Nestor Loumouamou and Pierre Chalard

Molecules 2026, 31(12), 2110; https://doi.org/10.3390/molecules31122110 (registering DOI) - 15 Jun 2026

Vitex madiensis Oliv. (Lamiaceae) is a species growing in tropical and subtropical regions throughout the world. In several African countries, the different organs of this plant, leaves, fruits, stem bark and roots are used in folk medicine for the treatment of [...] Read more.

Vitex madiensis Oliv. (Lamiaceae) is a species growing in tropical and subtropical regions throughout the world. In several African countries, the different organs of this plant, leaves, fruits, stem bark and roots are used in folk medicine for the treatment of headaches, toothaches, aches and pains. In this study, we investigated the phytochemical profile of Vitex madiensis leaf extracts using LC-MS. The antioxidant and anti-inflammatory potential of crude extracts, fractions, and pure molecules was evaluated using reactive oxygen species (ROSs) production assays and cyclooxygenase-2 inhibition assays. A bio-guided fractionation was carried out to identify the most active fractions and resulted in the isolation of four phytoecdysteroids from the n-butanol fraction: 20-hydroxyecdysone, ajugasterone C, vitexirone, and pterosterone. 20-hydroxyecdysone showed very good anti-inflammatory properties with a significant reduction of more than 70% of COX-2 expression in induced LPS-stimulated human blood leukocytes compared to the control. This study confirmed the therapeutic potential of phytoecdysteroids. Full article

(This article belongs to the Special Issue Antioxidant, Anti-Inflammatory Activities and Skin Protective Potential of Extractions from Natural Plants)

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24 pages, 1996 KB

Open AccessReview

Electrochemical Strategies for Lignin Valorization: Advancing Biomass Utilization

by Filemon Jalu Nusantara Putra, Aliyah Aliyah, Prihardi Kahar and Chiaki Ogino

Molecules 2026, 31(12), 2109; https://doi.org/10.3390/molecules31122109 (registering DOI) - 15 Jun 2026

Lignin is the most abundant renewable source of aromatic carbon, and yet it remains a mostly underutilized byproduct of the biorefinery and paper industries. Factors such as complexity and a heterogeneous structure make lignin recalcitrant to conventional valorization, the utility of which often [...] Read more.

Lignin is the most abundant renewable source of aromatic carbon, and yet it remains a mostly underutilized byproduct of the biorefinery and paper industries. Factors such as complexity and a heterogeneous structure make lignin recalcitrant to conventional valorization, the utility of which often requires harsh conditions and expensive catalysts. Electrochemical conversion has emerged as a highly promising, sustainable alternative due to the use of electricity produced by renewable sources to drive depolymerization under mild, ambient conditions. This review summarizes recent progress in this field and provides a comprehensive overview of the primary electrochemical pathways used to promote the valorization of lignin. Herein, we critically examine oxidative strategies that include both direct electrooxidation at the anode surface and indirect oxidation using redox mediators, and provide details of the key challenges of electrode deactivation and product overoxidation. We then discuss reductive strategies with a focus on electrocatalytic hydrogenolysis for C-O bond cleavage. Furthermore, we explore advanced integrated systems that combine electrochemistry with microbial, enzymatic, and photochemical processes to enhance selectivity and efficiency. Finally, this review addresses persistent challenges and offers future perspectives and suggests opportunities with an emphasis on the critical need for innovations in electrocatalyst design, green electrolytes, and integrated reactor engineering to unlock the full potential of lignin as a renewable feedstock for a circular carbon economy. Full article

(This article belongs to the Special Issue Lignin: New Insights in Chemistry)

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22 pages, 3085 KB

Open AccessArticle

Molecular Modeling of Weakly Caking Coal and the CO₂ Inhibition Mechanism of Coal–Oxygen Complexation

by Xiaoyue Zhao, Xihua Zhou and Wenqing Wang

Molecules 2026, 31(12), 2108; https://doi.org/10.3390/molecules31122108 (registering DOI) - 15 Jun 2026

To elucidate the molecular structural characteristics of weakly caking coal and the microscopic mechanism by which CO₂ inhibits coal–oxygen complexation, a weakly caking coal sample from the Dahaize coal mine in Shaanxi, China, was investigated using proximate and ultimate analyses, FTIR, XPS, [...] Read more.

To elucidate the molecular structural characteristics of weakly caking coal and the microscopic mechanism by which CO₂ inhibits coal–oxygen complexation, a weakly caking coal sample from the Dahaize coal mine in Shaanxi, China, was investigated using proximate and ultimate analyses, FTIR, XPS, and ¹³C NMR. On this basis, a representative coal macromolecular model was constructed and further analyzed using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. The molecular formula of the representative weakly caking coal from the Dahaize mine (RNM) unit was determined as C₁₇₆H₁₅₆N₂O₁₉S₂. The aromatic carbon fraction was 65.41%, and the bridge carbon/peripheral carbon ratio was 0.25, indicating a certain degree of aromatic condensation but a limited content of highly fused aromatic structures. DFT calculations revealed that the reactive sites were mainly located around edge oxygen-containing functional groups and bridging structures, with a maximum Fukui index of approximately 0.024. Adsorption simulations showed that O₂ and CO₂ adsorption on RNM followed Langmuir-type behavior over 303.15–363.15 K: adsorption capacity increased with pressure and decreased with temperature. At 8000 kPa, the CO₂ uptake was approximately 1.6 times that of O₂. In the binary O₂-CO₂ system, CO₂ preferentially occupied pore surfaces and high-energy adsorption sites, reducing the local enrichment of O₂. These results provide a molecular-level explanation for the inhibition of coal–oxygen complexation by CO₂ through competitive adsorption, site shielding, and decreased oxidation probability at active sites. Full article

27 pages, 8498 KB

Open AccessReview

Total Synthesis and Biological Activities of Polyhydroxy Flavonols: A Review

by Jia-Yao Liu, Jie Tao, Jing-Min Chen, Jia Li, Xin Meng, Xu-Dong Zhou, Cai-Yun Peng and Wen-Bing Sheng

Molecules 2026, 31(12), 2107; https://doi.org/10.3390/molecules31122107 (registering DOI) - 15 Jun 2026

Flavonols are an important class of flavonoids widely distributed across various plant species. They have garnered significant attention from synthetic chemists due to their extensive biological activities and medicinal value. This review provides a systematic overview of five classical synthetic methods, including the [...] Read more.

Flavonols are an important class of flavonoids widely distributed across various plant species. They have garnered significant attention from synthetic chemists due to their extensive biological activities and medicinal value. This review provides a systematic overview of five classical synthetic methods, including the Auwers reaction, the Allan–Robinson reaction, the Baker–Venkataraman rearrangement, the Algar–Flynn–Oyamada (AFO) reaction, and DMDO-mediated oxidation. Each methodology is comprehensively discussed in terms of its advantages, limitations, and potential optimization strategies. Additionally, the biological activities, including antioxidant, anticancer, anti-inflammatory, and antiviral properties, are summarized and discussed in the context of structure–activity relationships (SARs). Full article

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