Molecules

38 pages, 4691 KB

Open AccessReview

Iridium(III) Complexes Bearing Pyrene- and Anthracene-Functionalized Ligands—Photophysics and Application Potential in Photocatalysis, Triplet-Triplet Annihilation Upconversion, Photodynamic Therapy, and Photoactivated Chemotherapy

by Anna Kryczka, Katarzyna Choroba, Joanna Palion-Gazda and Barbara Machura

Molecules 2026, 31(11), 1921; https://doi.org/10.3390/molecules31111921 - 2 Jun 2026

Abstract

Transition metal complexes that can serve as photosensitizers (PSs) have attracted considerable scientific interest owing to their potential applications in photodynamic therapy (PDT), triplet-triplet annihilation for energy upconversion (TTA UC), photocatalysis, and time-resolved bioimaging techniques. In many of these applications, the efficiency of [...] Read more.

Transition metal complexes that can serve as photosensitizers (PSs) have attracted considerable scientific interest owing to their potential applications in photodynamic therapy (PDT), triplet-triplet annihilation for energy upconversion (TTA UC), photocatalysis, and time-resolved bioimaging techniques. In many of these applications, the efficiency of intermolecular triplet-triplet energy transfer (TTET) between the photosensitizer and acceptor is largely determined by the triplet excited-state lifetime of the photosensitizer. One of the most efficient strategies for extending the triplet lifetimes of transition metal complexes is the incorporation of organic chromophores possessing long-lived intraligand (³IL) excited states into the coordination sphere of transition metal complexes. Polycyclic aromatic hydrocarbons, particularly anthracene- and pyrene-based chromophores, have emerged as especially attractive building blocks for this purpose. The current contribution highlights the role of pyrene and anthracene groups in controlling the photophysical properties of cyclometalated iridium(III) metal complexes, with an emphasis on their applications as photosensitizers. Particular attention is devoted to elucidating the relationships between molecular structure and excited-state properties. A detailed discussion of these relationships has been performed for three classes of cyclometalated iridium(III) complexes: (1) charge-neutral Ir(III) complexes including pyrene and anthracene motifs, (2) cationic bis-cyclometalated iridium(III) complexes bearing pyrene-functionalized ligands, and (3) cationic mono- and bis-cyclometalated iridium(III) complexes bearing anthracene-functionalized ligands. Full article

(This article belongs to the Section Inorganic Chemistry)

22 pages, 3437 KB

Open AccessArticle

Boosting Hydrogen Photogeneration via Controlled CdS Nucleation on PEI-Modified Graphene Surfaces

by José J. Chica-Armenteros, Joan Vernet-García, Rubén Cruz-Sánchez, Celeste García-Gallarín, Antonio Peñas-Sanjuán and Manuel Melguizo

Molecules 2026, 31(11), 1920; https://doi.org/10.3390/molecules31111920 - 2 Jun 2026

Abstract

The performance of CdS-based photocatalysts can be enhanced by incorporating graphene co-catalysts in close contact with the photoactive phase. However, assembling these distinct components remains a bottleneck, as their differing chemical natures often limit effective interfacial interaction when they are synthesized separately. In [...] Read more.

The performance of CdS-based photocatalysts can be enhanced by incorporating graphene co-catalysts in close contact with the photoactive phase. However, assembling these distinct components remains a bottleneck, as their differing chemical natures often limit effective interfacial interaction when they are synthesized separately. In this work, we present an adaptable PEI-mediated interfacial assembly strategy for promoting the nucleation and growth of nanocrystalline CdS phases on different graphene-based supports within a common, yet support-adapted, approach. Specifically, by functionalizing the surface of various graphene materials with hyperbranched polyethyleneimine (PEI) as a multifunctional interlayer mediator, we achieve controlled CdS formation. This strategy provides a common chemical framework for producing CdS nanocrystals closely associated with the carbon surface, regardless of the substrate. Diverse materials, including low-defect graphene sheets (G-Sheets), graphene nanoplatelets (GNPs), and graphene oxide (GO), were integrated using tailored architectures: noncovalent PDI-anchoring for GNP and G-Sheets and direct covalent functionalization for GO. In the latter case, PEI acts simultaneously as a mild reducing agent, yielding a covalently grafted reduced graphene oxide hybrid (rGO-PEI). XRD patterns confirm comparable CdS crystallinity across all hybrids, while photocatalytic hydrogen evolution measurements reveal a strong dependence on the nature of the graphene support. rGO-PEI@CdS exhibits the highest hydrogen evolution rate (0.44 mmol g⁻¹ h⁻¹) without any noble-metal cocatalyst, highlighting the role of surface defects and oxygen functionalities in interfacial charge transfer. Thermal treatment of rGO-PEI@CdS enhances activity (average 1.20 mmol g⁻¹ h⁻¹) but leads to partial deactivation over time. Overall, this study provides an adaptable PEI-mediated framework for integrating diverse graphene-type materials as co-catalysts within CdS-based photocatalytic materials and investigates structure–function relationships in graphene@CdS systems. Full article

(This article belongs to the Special Issue Graphene and Graphene-Related Materials for Energy and Environment: Synthesis and Application)

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30 pages, 970 KB

Open AccessReview

Recent Advances on Sensor Technologies for the Monitoring of Tumor Markers

by Yubang Dong, Qi Zhao, Yining Feng, Weikang Yang, Bo Wang, Yuqing Wang, Mingyuan Gao, Jie Zhang and Tianzhu Guan

Molecules 2026, 31(11), 1919; https://doi.org/10.3390/molecules31111919 - 2 Jun 2026

Abstract

Sensor technologies have been increasingly recognized as a cornerstone for advancing tumor diagnostics amid the global health challenge posed by cancer. Traditional diagnostic methods are often constrained by inherent tumor heterogeneity, while liquid biopsy has emerged as a transformative minimally invasive alternative, with [...] Read more.

Sensor technologies have been increasingly recognized as a cornerstone for advancing tumor diagnostics amid the global health challenge posed by cancer. Traditional diagnostic methods are often constrained by inherent tumor heterogeneity, while liquid biopsy has emerged as a transformative minimally invasive alternative, with biosensors playing a pivotal role in its clinical translation. This review summarizes the progress of tumor diagnostic biosensors, focusing on electrochemical and fluorescent sensors. Electrochemical sensors excel in quantitative precision, miniaturization, and point-of-care (POCT) applicability, enabling ultra-sensitive detection of biomarkers such as circulating tumor cells, circulating tumor DNA, and exosomes through nanomaterial modification and signal amplification strategies. Fluorescent sensors, meanwhile, offer superior multiplexing capability and in situ imaging performance, which are further enhanced by novel nanomaterials. Additionally, it covers other promising sensor types including Surface-Enhanced Raman Scattering, microfluidic, photoelectrochemical, field-effect transistor, and clustered regularly interspaced short palindromic repeats and CRISPR-associated proteins-based sensors. Current research efforts are concentrated on multiplexed detection, point-of-care integration, and translation toward higher-order clinical functions such as cancer subtype discrimination, risk stratification, and prognosis. Future directions will focus on multimodal integration, intelligent data analysis, and prospective clinical validation against hard endpoints to facilitate the implementation of precision oncology. Full article

(This article belongs to the Special Issue Advanced Molecular Detection and Health Risk Evaluation: From Food Hazards to Disease Biomarkers)

27 pages, 1861 KB

Open AccessReview

Twenty Years of Dispersive Liquid–Liquid Microextraction: An Umbrella Review of Methodological Quality, Thematic Evolution, and Roadmap for Evidence Integration in Analytical Chemistry

by Hakim Faraji, Adrián Conde Díaz, Álvaro Santana Mayor, Bárbara Socas-Rodríguez and Antonio V. Herrera Herrera

Molecules 2026, 31(11), 1918; https://doi.org/10.3390/molecules31111918 - 2 Jun 2026

Abstract

Over the past two decades, dispersive liquid–liquid microextraction (DLLME) has evolved from an emerging concept into a widely adopted approach within sustainable sample preparation. In parallel, a substantial body of review literature has accumulated, highlighting diverse applications and methodological developments. This umbrella review [...] Read more.

Over the past two decades, dispersive liquid–liquid microextraction (DLLME) has evolved from an emerging concept into a widely adopted approach within sustainable sample preparation. In parallel, a substantial body of review literature has accumulated, highlighting diverse applications and methodological developments. This umbrella review provides a structured synthesis of 59 review and systematic review articles published between 2006 and 2025, with the aim of examining how the review literature itself has shaped current understanding of DLLME. Methodological quality was appraised using the AMSTAR 2 framework, revealing considerable variability in review design and reporting practices. Key elements such as the transparent reporting of pre-defined review methods, fully reproducible search strategies, and structured assessments of bias were not routinely reported, and the majority of reviews were classified as critically low according to AMSTAR 2 criteria. To contextualize these findings, evidence redundancy was examined through structured overlap analysis, yielding a very low Corrected Covered Area (CCA = 0.0188), which indicates that existing reviews largely address complementary rather than repetitive aspects of DLLME. Thematic synthesis identified three dominant domains: methodological and mechanistic developments, green and sustainable extraction strategies, and application-driven advances in environmental and pharmaceutical analysis. Together, these findings provide a structured basis for improving future review design, evaluation, and editorial assessment in analytical chemistry, supporting more transparent, reproducible, and methodologically aligned evidence synthesis. Full article

(This article belongs to the Special Issue Challenges and Advances in Green Analytical Chemistry)

19 pages, 3833 KB

Open AccessArticle

Delta-3-Carene Presented Anti-Inflammatory and Antinociceptive Properties by Modulating Leukocyte Activation in the Experimental Inflammatory Response In Vitro and In Vivo

by Paloma Kênia de Moraes Berenguel Lossavaro, Mila Marluce Lima Fernandes, Iluska Senna Bonfá, Joyce dos Santos Lencina, Dalila dos Santos Lencina, Gabriel Silvino de Oliveira Venâncio, Fernanda Sordi Diniz, Lucas Luiz Machado, Josyelen Lousada Felipe, Luiz Alexandre Marques Wiirzler, Cândida Aparecida Leite Kassuya, Carlos Alexandre Carollo, Mônica Cristina Toffoli-Kadri and Saulo Euclides Silva-Filho

Molecules 2026, 31(11), 1917; https://doi.org/10.3390/molecules31111917 - 2 Jun 2026

Abstract

Delta-3-carene (CAR), a monoterpene derived from plant essential oils, exhibits promising biological properties, including anti-inflammatory, antioxidative, anxiolytic, and antimicrobial activities. Therefore, this study aimed to investigate the anti-inflammatory effects of CAR by analyzing the activity of this terpene on leukocyte activation through the [...] Read more.

Delta-3-carene (CAR), a monoterpene derived from plant essential oils, exhibits promising biological properties, including anti-inflammatory, antioxidative, anxiolytic, and antimicrobial activities. Therefore, this study aimed to investigate the anti-inflammatory effects of CAR by analyzing the activity of this terpene on leukocyte activation through the evaluation of cell migration in in vitro and in vivo models. Cell viability analysis demonstrated that CAR (3, 10, 30, and 90 μg/mL) exerted no cytotoxic effects and significantly reduced in vitro neutrophil chemotaxis toward N-formylmethionyl-leucyl-phenylalanine (fMLP). Furthermore, CAR decreased phagocytosis in zymosan-stimulated neutrophils in vitro. In Swiss mice, oral CAR treatment, at doses of 25, 50, and 100 mg/kg, reduced inflammatory and antinociceptive parameters in zymosan-induced peritonitis, carrageenan-induced paw edema and mechanical hyperalgesia, and nociception induced by acetic acid and formalin models. In the persistent inflammation model (for 21 days) induced by complete Freund’s adjuvant (CFA), daily CAR treatment (50 mg/kg) reduced paw edema and mechanical hyperalgesia in all evaluated times at 6, 11, 16, and 21 days after CFA-induced inflammation. In conclusion, our data demonstrated that CAR modifies acute and chronic inflammatory responses, highlighting its potential therapeutic application in managing inflammation and pain. Full article

(This article belongs to the Special Issue Anti-Inflammatory and Antimicrobial Compounds and Extracts from Plant Sources)

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22 pages, 1168 KB

Open AccessReview

Application of the Fenton Process for the Removal of Emerging Contaminants in Real Wastewater—A Short Review

by Alexis Rubén Bracamontes-Ruelas

Molecules 2026, 31(11), 1916; https://doi.org/10.3390/molecules31111916 - 2 Jun 2026

Abstract

Real wastewater contains emerging contaminants that pose problems for flora, fauna, and human health. Conventional wastewater treatment processes, such as the activated sludge process and aerated lagoons, which are commonly used worldwide, cannot remove these contaminants. Therefore, this review analyzes the application of [...] Read more.

Real wastewater contains emerging contaminants that pose problems for flora, fauna, and human health. Conventional wastewater treatment processes, such as the activated sludge process and aerated lagoons, which are commonly used worldwide, cannot remove these contaminants. Therefore, this review analyzes the application of the Fenton process and its variants—homogeneous Fenton, photo-Fenton, Fenton-like, heterogeneous Fenton, and electro-Fenton—to remove various emerging contaminants belonging to different groups, such as pharmaceuticals, personal care products, perfluoroalkyl and polyfluoroalkyl substances (PFASs), etc., from wastewater. The review focuses on the reaction mechanisms, application considerations, parameters, and future perspectives of these processes. The compiled information shows that the Fenton process and most of its variants can successfully remove emerging contaminants from different types of aqueous matrices. However, improvements are still needed in terms of performance and application for treating real wastewater on a macro scale. Full article

(This article belongs to the Special Issue Advanced Removal of Emerging Pollutants and Its Mechanism)

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17 pages, 5214 KB

Open AccessArticle

Antiviral Activity of Polyene Macrolides Against Newcastle Disease Virus: Computational and Experimental Insights

by Aidar Mukhametkaliyev, Andrey Bogoyavlenskiy, Pavel Alexyuk, Madina Alexyuk, Nadezhda Sokolova, Yergali Moldakhanov, Kuralay Akanova, Aziza Temirbayeva, Assilbek Mussoyev, Krzysztof Śmietanka and Vladimir Berezin

Molecules 2026, 31(11), 1915; https://doi.org/10.3390/molecules31111915 - 2 Jun 2026

Abstract

The search for novel antiviral agents against Newcastle disease virus (NDV) remains a priority in industrial poultry farming due to the virus’s high contagiousness and associated economic losses, prompting evaluation of polyene macrolides as potential therapeutic candidates. We employed a comprehensive approach combining [...] Read more.

The search for novel antiviral agents against Newcastle disease virus (NDV) remains a priority in industrial poultry farming due to the virus’s high contagiousness and associated economic losses, prompting evaluation of polyene macrolides as potential therapeutic candidates. We employed a comprehensive approach combining computational modeling (molecular docking and dynamics simulation) and laboratory experiments to investigate the antiviral potential of natamycin, nystatin, and filipin complex against three NDV strains. Molecular docking analysis indicated binding sites for macrolides within the hydrophobic regions of surface glycoproteins HN and F, with binding energies ranging from −6.5 to −10.5 kcal/mol, while 50 ns molecular dynamics simulation confirmed complex stability. Laboratory testing using fluorescence-based neuraminidase assays demonstrated dose-dependent inhibitory activity with IC₅₀ values of 0.0043 ± 0.0015 mg/mL for filipin complex, 0.0117 ± 0.0029 mg/mL for nystatin, and 0.0220 ± 0.0138 mg/mL for natamycin, with similar ranking observed for fusion inhibition (EC₅₀ values of 0.00053 ± 0.00039, 0.00545 ± 0.00560, and 0.01196 ± 0.00965 mg/mL, respectively). While filipin complex exhibited the highest antiviral activity, its significant cytotoxicity limits therapeutic application, whereas natamycin demonstrated a favorable safety profile consistent with its GRAS status. These findings indicate that natamycin exhibits a favorable safety-to-efficacy profile in vitro, warranting further in vivo investigation to clarify its mechanism of action and establish practical application protocols for NDV control in poultry. Full article

(This article belongs to the Special Issue Natural Bioactive Compounds: Antioxidant Properties and Associated Biological Activities)

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41 pages, 5057 KB

Open AccessReview

From Berry to Bedside: Translational Potential of Berry-Derived Phytochemicals in HNSCC

by Kishan Kumar Nyati, Ravi Ramalingam, Suvekshya Shrestha, Sushmitha Jagadeesha, Sonali Dasari, Shaheer Masood, Massar Yade, Parth A. Mehta, Shravya Kundety and Steve Oghumu

Molecules 2026, 31(11), 1914; https://doi.org/10.3390/molecules31111914 - 2 Jun 2026

Abstract

Head and neck squamous cell carcinoma (HNSCC) remains an immunosuppressive and metabolically dysregulated malignancy, contributing to tumor progression and resistance to conventional therapies. Natural compounds offer a unique multi-target opportunity to address these challenges, with berry-derived phytochemicals emerging as particularly promising candidates. Preclinical [...] Read more.

Head and neck squamous cell carcinoma (HNSCC) remains an immunosuppressive and metabolically dysregulated malignancy, contributing to tumor progression and resistance to conventional therapies. Natural compounds offer a unique multi-target opportunity to address these challenges, with berry-derived phytochemicals emerging as particularly promising candidates. Preclinical evidence demonstrates that these compounds modulate dendritic cell activation, macrophage polarization, regulatory T cell function, and cytokine signaling, restoring immune balance while simultaneously regulating tumor metabolism and reducing chronic inflammation. Beyond these immunometabolic effects, berry-derived compounds influence glucocorticoid signaling at the endocrine–immune interface, alleviating additional immunosuppressive pressures within the tumor microenvironment. Early clinical studies support the feasibility of standardized berry-derived formulations as adjunctive agents. In patients with oral premalignant lesions and HNSCC, black-raspberry-based interventions including topical gels and oral troches, have demonstrated favorable safety profiles, measurable tissue uptake of bioactive phytochemicals, modulation of proliferation and inflammation-associated biomarkers (e.g., Ki-67, COX-2, and NF-κB), and partial histologic regression in a subset of lesions. Collectively, these pleiotropic actions highlight chemopreventive potential and provide a mechanistic rationale for combinatorial strategies with immune checkpoint inhibitors targeting PD-1/PD-L1 and CTLA-4. Opportunities for both local and systemic delivery may further enhance therapeutic efficacy. Integrating these natural compounds into precision chemoprevention and immunotherapy paradigms could inform rational drug discovery, biomarker-driven patient stratification, and combination therapy design. This review highlights the convergent immunologic, metabolic, and endocrine-targeted mechanisms of berry-derived phytochemicals in HNSCC and emphasizes their translational potential as integrative modulators of antitumor immunity. Full article

(This article belongs to the Special Issue Natural Compounds: A Lead for Drug Discovery and Development, Second Edition)

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16 pages, 1872 KB

Open AccessArticle

Robust Polyurethane with Ordered Hard Segments and Pendant Fluorinated Chains for Improved Hemocompatibility

by Shengkai Zhao, Rongrong Zhang and Zhaosheng Hou

Molecules 2026, 31(11), 1913; https://doi.org/10.3390/molecules31111913 - 2 Jun 2026

Abstract

Despite the widespread use of polyurethane (PU) in biomedical devices, its long-term application has been hindered by insufficient hemocompatibility caused by protein adsorption and subsequent thrombosis. In this study, a fluorinated PU (F–PCU) was designed to improve surface hemocompatibility while maintaining mechanical performance [...] Read more.

Despite the widespread use of polyurethane (PU) in biomedical devices, its long-term application has been hindered by insufficient hemocompatibility caused by protein adsorption and subsequent thrombosis. In this study, a fluorinated PU (F–PCU) was designed to improve surface hemocompatibility while maintaining mechanical performance and good cytocompatibility. F–PCU was synthesized via a prepolymer method using a fluorinated diol and an ordered hard-segment extender. The chemical structure, thermal behavior, and mechanical properties were systematically characterized, while surface properties and biological performance were evaluated by water contact angle, protein adsorption, platelet adhesion, and cytotoxicity assays. The results demonstrated that fluorinated side chains preferentially enriched at the surface, forming a low-energy interface with significantly enhanced hydrophobicity. F–PCU exhibited excellent mechanical properties with a tensile strength of 49.5 MPa and an elongation at break of 965%. Notably, protein adsorption and platelet adhesion were substantially reduced, while good cytocompatibility was maintained, indicating improved surface hemocompatibility. These findings suggest that integrating ordered hard segments with fluorinated side chains is an effective strategy to optimize both bulk and surface properties, offering promising potential for long-term biomedical applications. Full article

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

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22 pages, 8918 KB

Open AccessArticle

FTIR Spectroscopy Coupled with Principal Component Analysis for Rapid Screening of Melamine Adulteration in Brown Rice Flour

by Cristina Pintilii, Leonard Mihaly Cozmuta, Zsolt Szakacs and Anca Mihaly Cozmuta

Molecules 2026, 31(11), 1912; https://doi.org/10.3390/molecules31111912 - 2 Jun 2026

Abstract

Food adulteration with melamine represents a serious threat to food safety due to its toxic effects and its ability to falsely elevate protein values measured by nitrogen-based methods. Visual inspection and visible reflectance spectroscopy are unsuitable for identifying low-level adulteration. This study evaluates [...] Read more.

Food adulteration with melamine represents a serious threat to food safety due to its toxic effects and its ability to falsely elevate protein values measured by nitrogen-based methods. Visual inspection and visible reflectance spectroscopy are unsuitable for identifying low-level adulteration. This study evaluates Fourier Transform Infrared (FTIR) spectroscopy combined with chemometric tools for the identification of melamine in brown rice flour adulterated at 0–2.00% (w/w). Under the tested conditions, no clear FTIR-detectable interactions between melamine and starch or proteins were observed, suggesting that melamine primarily acts as a physical admixture. Characteristic melamine absorption bands were identified at 3466, 3415, 1431, and 810 cm⁻¹. Spectral normalization and second-order derivative processing improved sensitivity and enabled quantitative calibration models. The method achieved a limit of detection of 1408 mg/kg. Although this value is above the regulatory threshold of 2.5 mg/kg, the approach provides a rapid, non-destructive screening tool for identifying highly adulterated samples and prioritizing them for confirmatory chromatographic or mass spectrometric analysis. Overall, FTIR spectroscopy combined with chemometric analysis offers an efficient first-line approach for identification of melamine adulteration in brown rice flour. Full article

(This article belongs to the Special Issue Application of Spectroscopy and Chemometrics in Food Analysis)

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17 pages, 15842 KB

Open AccessArticle

Preparation of HMX/PMMA Composite Microspheres with Excellent Properties by Photoinitiated Emulsion Polymerization

by Shimin Zhang, Nan Wu, Kaixuan Jia, Xinyue Huang, Xudong Wu, Conghua Hou, Honglu Li and Jingyu Wang

Molecules 2026, 31(11), 1911; https://doi.org/10.3390/molecules31111911 - 2 Jun 2026

Abstract

High-energy insensitive energetic materials are currently a research focus. Octogen (HMX) is one of the best-performing nitramine explosives, but its poor crystal morphology causes high mechanical sensitivity, limiting its application. This study proposed a method combining spheroidization, nanosizing, and coating desensitization. Nano-SiO₂ [...] Read more.

High-energy insensitive energetic materials are currently a research focus. Octogen (HMX) is one of the best-performing nitramine explosives, but its poor crystal morphology causes high mechanical sensitivity, limiting its application. This study proposed a method combining spheroidization, nanosizing, and coating desensitization. Nano-SiO₂ and TiO₂ were used to modify methyl methacrylate (MMA), and HMX/PMMA composite energetic microspheres were successfully prepared with the assistance of an ultraviolet (UV) lamp for catalytic polymerization. Molecular dynamics simulations determined the optimal particle ratios, and the effects of modifier content on morphology, crystal form, thermal stability, mechanical properties, and static mechanical properties were experimentally investigated. The prepared HMX/PMMA/modifier microspheres exhibited uniform size, dense structure, excellent performance, and ideal coating. Thermal decomposition kinetics showed that the activation energy of HMX/PMMA/SiO₂ (0.75 wt% SiO₂) increased by 79.86 kJ/mol and 27.55 kJ/mol compared with raw HMX and HMX/PMMA, respectively. Its impact sensitivity was 3.6 times that of raw HMX, and its friction sensitivity was twice that of raw HMX. Static mechanical analysis revealed that the compressive strength of HMX/PMMA/SiO₂ (0.75 wt% SiO₂) and HMX/PMMA/TiO₂ (0.5 wt% TiO₂) microspheres increased by 7.3 MPa and 6.1 MPa, respectively, over HMX/PMMA, indicating significant improvement. Overall, HMX/PMMA/SiO₂ and HMX/PMMA/TiO₂ microspheres prepared by photoinitiated emulsion polymerization exhibited excellent thermal stability and mechanical properties. Full article

(This article belongs to the Special Issue Molecular Design and Synthesis of Novel Energetic Compounds, 2nd Edition)

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39 pages, 15480 KB

Open AccessArticle

Multi-Parametric Evaluation of a Novel Benzoylthiourea Derivative as a Combustion Modifier in Diesel–Ethanol Blends Under EGR Conditions

by Sertaç Coşman

Molecules 2026, 31(11), 1910; https://doi.org/10.3390/molecules31111910 - 2 Jun 2026

Abstract

This study reports the first synthesis and full spectroscopic characterization (FT-IR, ¹H NMR, ¹³C NMR) of a novel benzoylthiourea-based compound 2-chloro-N-((2-hydroxy-4-nitrophenyl)carbamothioyl)benzamide (HNCB) and evaluates its behavior as a combustion-modifying additive in diesel–ethanol blends. Blends containing 50, 100, and 200 ppm HNCB [...] Read more.

This study reports the first synthesis and full spectroscopic characterization (FT-IR, ¹H NMR, ¹³C NMR) of a novel benzoylthiourea-based compound 2-chloro-N-((2-hydroxy-4-nitrophenyl)carbamothioyl)benzamide (HNCB) and evaluates its behavior as a combustion-modifying additive in diesel–ethanol blends. Blends containing 50, 100, and 200 ppm HNCB were tested in a single-cylinder direct-injection compression ignition engine at five torque levels (0–24 Nm) and four Exhaust gas recirculation rates (0–30%) to assess combustion, performance, and emissions. Ethanol improved mixture formation and combustion stability, while HNCB, particularly at 100 ppm, provided the most favorable overall balance of combustion phasing, heat-release characteristics, and emission control. At 24 Nm and 0% exhaust gas recirculation, Diesel + Ethanol + HNCB (100 ppm) increased maximum cylinder pressure by 4.1% relative to diesel and reduced cyclic indicated mean effective pressure variability. The 50 ppm blend yielded the lowest specific fuel consumption, with reductions of up to 37% at partial loads and the highest brake thermal efficiency values under several exhaust gas recirculation conditions. Nitrogen oxides emissions decreased by up to 65–75%, whereas the 200 ppm blend increased hydrocarbon and soot at 30% exhaust gas recirculation. Overall, HNCB acted as an effective combustion modifier under the tested conditions. Full article

(This article belongs to the Special Issue 30th Anniversary of Molecules—Recent Advances in Applied Chemistry)

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1 pages, 125 KB

Open AccessCorrection

Correction: Eroglu et al. Biodistribution of Tc-99m-Labeled Solid Lipid Nanoparticles and Evaluation of Their Possibility as a Radiopharmaceutical. Molecules 2026, 31, 654

by Hayrettin Eroglu, Arif Kürsad Ayan and Ayse Yenilmez

Molecules 2026, 31(11), 1909; https://doi.org/10.3390/molecules31111909 - 2 Jun 2026

Abstract

There was an error in the original publication [...] Full article

19 pages, 5775 KB

Open AccessArticle

Defect-Engineered MOF-808-SO₄ as Efficient Solid Acid Catalysts for Esterification of n-Butyl Acetate

by Wei Cao, Lifang Chen, Tingting Wang, Ke Wang, Zhen Song and Zhiwen Qi

Molecules 2026, 31(11), 1908; https://doi.org/10.3390/molecules31111908 - 2 Jun 2026

Abstract

In order to address corrosion and pollution problems of liquid acids and limitations of traditional solid acids, sulfated MOF-808-SO₄ catalysts were developed by creating unsaturated sites in MOF-808 for sulfate grafting with ligand defect engineering. Characterization verified framework integrity, successful sulfate coordination, [...] Read more.

In order to address corrosion and pollution problems of liquid acids and limitations of traditional solid acids, sulfated MOF-808-SO₄ catalysts were developed by creating unsaturated sites in MOF-808 for sulfate grafting with ligand defect engineering. Characterization verified framework integrity, successful sulfate coordination, and maintenance of high surface areas and tunable porosity. Temperature-programmed desorption of ammonia (NH₃-TPD) establishes a clear consistent trend between defect density and the concentration as well as the strength of acid sites, indicating that a higher degree of ligand deficiency promotes the formation of more abundant and stronger acid centers. For esterification of acetic acid with n-butanol, the catalyst prepared by replacing 40 mol% of BTC with BDC achieved ≥99% conversion of acetic acid under mild conditions of 2.0 wt% catalyst loading and 1:2 alcohol/acid molar ratio at 120 °C for 6 h, outperforming conventional solid acids. This performance stems from high-density strong Brønsted acid sites strongly coordinated at defects and an open pore structure facilitating diffusion. The catalyst was easily recovered by ethanol washing and maintained stable activity over five cycles without loss of catalytic capability. This work suggests defect engineering as an effective strategy for tuning acidity and catalytic performance in MOF-based solid acids for green esterification. Full article

(This article belongs to the Special Issue Advances in Porous Organic Materials: Syntheses, Structures and Applications)

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21 pages, 3497 KB

Open AccessArticle

Chemical Pattern Recognition and Color–Chromaticity Correlation Analysis for Quality Control of Stir-Fried Perillae Fructus

by Liangying Li, Xiaobin Deng, Pengbo Wang, Nina Zeng and Jing Hu

Molecules 2026, 31(11), 1907; https://doi.org/10.3390/molecules31111907 - 2 Jun 2026

Abstract

Objective: Perillae Fructus (PF) (Perilla frutescens (L.) Britt.) and stir-fried Perillae Fructus (SFPF) are commonly used clinically for the treatment of cough and asthma, yet their quality control methods have not been fully established. Method: The best processing techniques of [...] Read more.

Objective: Perillae Fructus (PF) (Perilla frutescens (L.) Britt.) and stir-fried Perillae Fructus (SFPF) are commonly used clinically for the treatment of cough and asthma, yet their quality control methods have not been fully established. Method: The best processing techniques of PF were optimized by one-variable-at-a-time (OVAT) analysis and Box–Behnken design (BBD); fingerprint combined with chemical pattern recognition techniques was employed to establish chromatographic fingerprints of PF and SFPF from different regions. Differential compounds were screened and the reliability of the established method was verified through quantitative analysis of multi-components; image processing technology was applied to determine chromaticity values and perform cluster heatmap analysis. The composition–color correlation of PF and SFPF was investigated. Result: Four characteristic components were identified through 36 batches of PF and SFPF, with rosmarinic acid, 5-hydroxymethylfurfural, caffeic acid and luteolin serving as discriminant markers differentiating PF and SFPF. The contents of seven components and the corresponding chromaticity parameters (L*, a*, b*) were determined to generate a visualized heatmap. Rosmarinic acid and caffeic acid showed positive correlations with L*, whereas a negative correlation was shown with b* and 5-hydroxymethylfurfural. Conclusions: This study provides a theoretical basis for judgment of processing endpoints and the rapid online quality monitoring of SFPF. Full article

(This article belongs to the Special Issue Phytochemical Investigation of Bioactive Constituents from Medicinal Plants)

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17 pages, 3833 KB

Open AccessReview

Biotechnological Applications of C-Type Lectins Isolated from Snake Venoms

by Ellynes Amancio Correia Nunes, Geovanna Moura, Breno Emanuel Farias Frihling, Juliana Ferreira de Lima, Adriel Parahyba Lacerda, Rayane Vasconcelos, Ana Paula de Araújo Boleti, Ana Cristina Jacobowski, Juliana Zuliani, Elizeu Antunes dos Santos, Hector Koolen, Karla Luna, Maria Ligia Rodrigues de Macedo and Ludovico Migliolo

Molecules 2026, 31(11), 1906; https://doi.org/10.3390/molecules31111906 - 1 Jun 2026

Abstract

Snake venoms are rich sources of molecules with pharmacological potential, with approximately 90% of their composition consisting of proteins and peptides responsible for their biological activities. These proteins are classified as enzymatic or non-enzymatic. Enzymatic proteins function as catalysts in regulatory chemical reactions, [...] Read more.

Snake venoms are rich sources of molecules with pharmacological potential, with approximately 90% of their composition consisting of proteins and peptides responsible for their biological activities. These proteins are classified as enzymatic or non-enzymatic. Enzymatic proteins function as catalysts in regulatory chemical reactions, whereas non-enzymatic proteins, despite lacking catalytic activity, play essential roles in physiological processes. Lectins are non-enzymatic proteins of non-immune origin characterized by carbohydrate- and glycoprotein-binding domains, enabling their ability to agglutinate erythrocytes. C-type lectins and C-type lectin-like proteins are commonly found in snake venoms and are associated with hemostatic disturbances, particularly bleeding and coagulation disorders. This review provides a comprehensive analysis of studies published over the past decade on lectins isolated from snake venom, addressing their definitions, classifications, structural characteristics, and mechanisms of action, as well as their relevance in biotechnological applications. Although progress has been made in elucidating their pharmacological properties, most studies have focused on plant lectins. In contrast, research on snake venom lectins remains limited, particularly regarding their heterologous activities. This gap, especially compared to other venom-derived molecules, highlights the need to further expand research on this class of proteins. Full article

(This article belongs to the Special Issue Venoms and Toxins: From Isolation to Therapeutic Applications)

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17 pages, 426 KB

Open AccessArticle

Assessment of Fatty Acid Profile, Mineral Composition, and Antioxidant Activity of Fermented Whey Beverages from Organic Cow and Goat Whey with the Organic Sea Buckthorn or Rosehip Juices

by Maciej Bartoń, Anna Stępniowska, Katarzyna Ognik and Bartosz G. Sołowiej

Molecules 2026, 31(11), 1905; https://doi.org/10.3390/molecules31111905 - 1 Jun 2026

Abstract

This study examined the chemical composition and functional properties of fermented whey beverages produced from organic cow and goat whey, including both acid and sweet variants, enriched with organic sea buckthorn (Hippophae rhamnoides) or rosehip (Rosa canina) juices. In [...] Read more.

This study examined the chemical composition and functional properties of fermented whey beverages produced from organic cow and goat whey, including both acid and sweet variants, enriched with organic sea buckthorn (Hippophae rhamnoides) or rosehip (Rosa canina) juices. In contrast to earlier research primarily addressing physicochemical and technological aspects, the present work offers a comprehensive evaluation of fatty acid composition, mineral and trace element content, antioxidant activity, and total polyphenol levels in these beverage formulations. Both the type of whey and the fruit additive significantly influenced the compositional profile and antioxidant capacity of the beverages. Samples fortified with rosehip demonstrated the highest antioxidant potential, as evidenced by enhanced DPPH radical scavenging activity, elevated FRAP values, and increased total polyphenol content. In comparison, beverages enriched with sea buckthorn juice exhibited higher concentrations of selected minerals, particularly Fe and Ni, while maintaining toxic element levels within permissible limits. The fatty acid profile was predominantly composed of saturated fatty acids, notably C16:0, along with short-chain fatty acids typical of whey. Beverages derived from goat whey contained higher levels of SFA and MUFA than those produced from cow whey, whereas the addition of rosehip contributed to increased proportions of PUFA and omega-3 fatty acids. Collectively, these findings indicate that organic fermented whey beverages enriched with rosehip or sea buckthorn juice may serve as promising functional products with enhanced antioxidant properties and favorable mineral and fatty acid profiles. Full article

(This article belongs to the Special Issue Chemistry, Bioactivity and Authenticity of Sugar-Rich and Fermented Foods and Beverages)

16 pages, 5193 KB

Open AccessArticle

Establishment of an N-Glycan Profiling Method for Three ERT Enzymes Used in Gaucher Disease Therapy

by Jinliang Chen, Xinyue Hu, Lyuyin Wang, Kaixin Xu, Jing Li, Yingwu Wang and Chenggang Liang

Molecules 2026, 31(11), 1904; https://doi.org/10.3390/molecules31111904 - 1 Jun 2026

Abstract

N-glycosylation, particularly terminal mannose exposure, is a critical quality attribute affecting macrophage targeting and the clinical efficacy of enzyme replacement therapy for Gaucher disease. This study developed a universal, sensitive, and quantitative method to compare the N-glycan profiles of three recombinant human glucocerebrosidase [...] Read more.

N-glycosylation, particularly terminal mannose exposure, is a critical quality attribute affecting macrophage targeting and the clinical efficacy of enzyme replacement therapy for Gaucher disease. This study developed a universal, sensitive, and quantitative method to compare the N-glycan profiles of three recombinant human glucocerebrosidase products from different expression systems: imiglucerase, velaglucerase alfa, and velaglucerase beta. Using 2-aminobenzamide labeling combined with HILIC-UPLC-FLD and high-resolution mass spectrometry, an N-glycan profiling platform was established. A multidimensional calibration system integrating retention time, glucose unit values, and mass-to-charge ratios was constructed, and collision-induced dissociation tandem MS was used to identify isomers and phosphorylated glycans. The method showed good specificity, linearity, precision, and accuracy. Glycan profiling revealed clear product-dependent differences: imiglucerase was enriched in core-fucosylated Man3 structures, velaglucerase alfa was dominated by Man9 and contained more phosphorylated and sialylated glycans, whereas velaglucerase beta showed a highly homogeneous Man5 profile. These findings demonstrate how distinct manufacturing strategies shape glycosylation patterns and provide a basis for biosimilar development and comparability assessment. Full article

(This article belongs to the Special Issue Advanced Pharmaceutical Analytical Technology—2nd Edition)

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17 pages, 2064 KB

Open AccessArticle

Enhanced Condensation of RNA Repeats Induced by Terahertz Oscillatory Fields

by Qin Zhang, Mariana Valério, Kaicheng Wang, Lixia Yang, Shaomeng Wang, Paulo C. T. Souza and Yubin Gong

Molecules 2026, 31(11), 1903; https://doi.org/10.3390/molecules31111903 - 1 Jun 2026

Abstract

Liquid–liquid phase separation (LLPS) of RNA drives the formation of membraneless organelles, and its dysregulation is closely linked to major human diseases, including cancer, neurodegenerative disorders, and various rare genetic diseases. Current strategies for modulating LLPS often require the introduction of exogenous molecules [...] Read more.

Liquid–liquid phase separation (LLPS) of RNA drives the formation of membraneless organelles, and its dysregulation is closely linked to major human diseases, including cancer, neurodegenerative disorders, and various rare genetic diseases. Current strategies for modulating LLPS often require the introduction of exogenous molecules or specific genetic modifications. Here, coarse-grained molecular dynamics (CGMD) simulations suggest that terahertz (THz) oscillatory fields may influence the condensation of pathogenic G4C2 RNA repeats under the simulated conditions. Oscillatory fields at 10 THz and 37.3 THz are shown to effectively counteract salt-induced condensate dissolution. At the molecular level, THz oscillatory fields are associated with reduced phosphate–sodium contacts at low ionic strengths and with faster water diffusion in the hydration layer at higher salt levels. These changes correlate with an increase in stable intermolecular contacts and a more compact RNA state, suggesting a field-driven shift in the balance of interactions. These findings provide a conceptual and mechanistic basis for understanding how oscillatory fields may influence biomolecular condensation, establishing a microscopic framework for using external variable fields to manipulate biomolecular assemblies. Full article

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