Molecules

16 pages, 661 KiB

Open AccessArticle

Exploring Salivary Thiocyanate as a Novel Biomarker of Physical Activity Response

by Christoforos Chrimatopoulos, Kalliopi Papadopoulou, Theodora Tsilouli and Vasilios Sakkas

Molecules 2025, 30(11), 2476; https://doi.org/10.3390/molecules30112476 - 5 Jun 2025

Salivary thiocyanate (SCN⁻) has long been recognized for its role in mucosal defense and antioxidant function, yet its behavior during physical activity remains unexplored. This study aimed to investigate salivary thiocyanate as a novel salivary biomarker responsive to exercise. A standard [...] Read more.

Salivary thiocyanate (SCN⁻) has long been recognized for its role in mucosal defense and antioxidant function, yet its behavior during physical activity remains unexplored. This study aimed to investigate salivary thiocyanate as a novel salivary biomarker responsive to exercise. A standard Vis–photometric method (thiocyanatoiron-complex formation) was utilized and validated for the rapid quantification of thiocyanate in saliva. The method was applied to two experimental setups: (i) a controlled treadmill protocol involving incremental running intensities (20%, 60%, and 90% VO₂max-mL/kg/min), and (ii) field sampling of athletes from various sports before and after their typical training sessions, managing a total of 162 athletes. This work is the first to quantitatively investigate thiocyanate as an exercise-induced salivary biomarker, validated through both controlled and real-world settings. Additionally, subgroup analysis across sex and smoking status revealed inter-individual variation in salivary SCN⁻ profiles. Across both setups, during controlled exercise intensity increment and typical training routine, thiocyanate concentrations consistently decreased in response to physical exertion. These results were statistically significant and reflected in both male and female athletes. This is the very first study that determines salivary SCN⁻ during any kind of physical exercise and opens new pathways for non-invasive sampling and for monitoring physiological stress and immune response in athletic populations. Full article

(This article belongs to the Section Applied Chemistry)

16 pages, 1650 KiB

Open AccessArticle

Application of VUV/Sulfite Defluorination System for the Simple Detection of Perfluoroalkyl Substances

by Shiyong Tao, Yilin Chen, Xiao Mei, Luyao Jin, Feng Wu and Jing Xu

Molecules 2025, 30(11), 2475; https://doi.org/10.3390/molecules30112475 - 5 Jun 2025

Abstract

This study investigated the defluorination of PFOA and PFOS using a vacuum ultraviolet (VUV)/sulfite system, and evaluated its potential application in quantifying individual perfluoroalkyl substances (PFAS). Results showed that 81.9% and 87.5% defluorination of PFOA and PFOS were achieved after 120 min of [...] Read more.

This study investigated the defluorination of PFOA and PFOS using a vacuum ultraviolet (VUV)/sulfite system, and evaluated its potential application in quantifying individual perfluoroalkyl substances (PFAS). Results showed that 81.9% and 87.5% defluorination of PFOA and PFOS were achieved after 120 min of photoreaction under conditions of pH 12 and 20 mM of sulfite. Higher pH and sulfite dosage facilitated the reaction, while competing ions could suppress the defluorination efficiency. Based on the optimized defluorination conditions for individual PFAS, the potential of fluoride release amount, as an indirect quantification indicator, was further assessed. A strong linearity between the fluoride release and initial PFAS concentration (R² > 0.999) was observed in the PFAS concentration range of 2–100 μM, and such linearity was also shown in the presence of sediment leachates. This correlation enabled the estimation of individual PFAS concentrations by measuring fluoride release after defluorination treatment. The approach was further demonstrated in an adsorption experiment, where calculated distribution coefficients (K_oc) for PFAS–sediment interactions were consistent with previously reported values, supporting the analytical validity of the method under controlled conditions. Overall, this work presents a simple and cost-effective indirect analytical strategy of applying a VUV/sulfite defluorination system for individual PFAS quantitative detection in complex environmental matrices. Full article

(This article belongs to the Section Green Chemistry)

► Show Figures

Figure 1

16 pages, 2809 KiB

Open AccessArticle

Enhancing Ion Transport in Polymer Electrolytes by Regulating Solvation Structure via Hydrogen Bond Networks

by Yuqing Gao, Yankui Mo, Shengguang Qi, Mianrui Li, Tongmei Ma and Li Du

Molecules 2025, 30(11), 2474; https://doi.org/10.3390/molecules30112474 - 5 Jun 2025

Abstract

Polymer electrolytes (PEs) provide enhanced safety for high–energy–density lithium metal batteries (LMBs), yet their practical application is hampered by intrinsically low ionic conductivity and insufficient electrochemical stability, primarily stemming from suboptimal Li⁺ solvation environments and transport pathways coupled with slow polymer dynamics. [...] Read more.

Polymer electrolytes (PEs) provide enhanced safety for high–energy–density lithium metal batteries (LMBs), yet their practical application is hampered by intrinsically low ionic conductivity and insufficient electrochemical stability, primarily stemming from suboptimal Li⁺ solvation environments and transport pathways coupled with slow polymer dynamics. Herein, we demonstrate a molecular design strategy to overcome these limitations by regulating the Li⁺ solvation structure through the synergistic interplay of conventional Lewis acid–base coordination and engineered hydrogen bond (H–bond) networks, achieved by incorporating specific H–bond donor functionalities (N,N’–methylenebis(acrylamide), MBA) into the polymer architecture. Computational modeling confirms that the introduced H–bonds effectively modulate the Li⁺ coordination environment, promote salt dissociation, and create favorable pathways for faster ion transport decoupled from polymer chain motion. Experimentally, the resultant polymer electrolyte (MFE, based on MBA) enables exceptionally stable Li metal cycling in symmetric cells (>4000 h at 0.1 mA cm^–2), endows LFP|MFE|Li cells with long–term stability, achieving 81.0% capacity retention after 1400 cycles, and confers NCM622|MFE|Li cells with cycling endurance, maintaining 81.0% capacity retention after 800 cycles under a high voltage of 4.3 V at room temperature. This study underscores a potent molecular engineering strategy, leveraging synergistic hydrogen bonding and Lewis acid–base interactions to rationally tailor the Li⁺ solvation structure and unlock efficient ion transport in polymer electrolytes, paving a promising path towards high–performance solid–state lithium metal batteries. Full article

(This article belongs to the Special Issue Women’s Special Issue Series: Molecules)

► Show Figures

Graphical abstract

16 pages, 4373 KiB

Open AccessArticle

Identification, Geographical Traceability, and Thermal Oxidation and Photodegradation Studies of Camellia Oil Based on Raman Spectroscopy

by Boxue Chang, Jingyue Huang, Qingli Xie, Yinlan Ruan and Rukuan Liu

Molecules 2025, 30(11), 2473; https://doi.org/10.3390/molecules30112473 - 5 Jun 2025

Abstract

Camellia oil, rich in monounsaturated fatty acids, squalene, tocopherols, and polyphenols, is highly valued for its nutritional benefits. However, its high market value and regional variations have led to frequent adulteration, highlighting the need for rapid, non-destructive methods for authentication, geographical traceability, and [...] Read more.

Camellia oil, rich in monounsaturated fatty acids, squalene, tocopherols, and polyphenols, is highly valued for its nutritional benefits. However, its high market value and regional variations have led to frequent adulteration, highlighting the need for rapid, non-destructive methods for authentication, geographical traceability, and quality assessment. This study employed portable Raman spectroscopy combined with Partial Least Squares Discriminant Analysis (PLS-DA) and Multivariate Curve Resolution–Alternating Least Squares (MCR-ALS) to differentiate camellia oil from other edible oils and evaluate its thermal and photo-oxidative stability. PLS-DA, based on VIP-selected spectral variables, effectively distinguished camellia oil, with Raman bands near 1250 cm⁻¹ and 1650 cm⁻¹ contributing significantly. A unique peak at 1525 cm⁻¹, observed in samples from Gongcheng, Guangxi, was associated with carotenoids and served as a potential marker for geographical traceability. MCR-ALS modeling revealed significant reductions in the 1650 cm⁻¹ and 1525 cm⁻¹ peaks when temperatures exceeded 150 °C, indicating degradation of unsaturated fatty acids and carotenoids. Under UV exposure, the 1525 cm⁻¹ peak declined sharply and nearly disappeared after 24 h, suggesting rapid carotenoid degradation via photooxidation. Extended UV treatment also affected the 1650 cm⁻¹ peak and led to oxidative product accumulation. Overall, this study demonstrates the feasibility of integrating Raman spectroscopy with chemometric analysis for efficient oil classification, traceability, and stability monitoring, offering a valuable tool for food quality control and market supervision. Full article

(This article belongs to the Special Issue Exclusive Feature Papers in Analytical Chemistry)

► Show Figures

Figure 1

1 pages, 126 KiB

Open AccessCorrection

Correction: Povo-Retana et al. Trabectedin and Lurbinectedin Modulate the Interplay between Cells in the Tumour Microenvironment—Progresses in Their Use in Combined Cancer Therapy. Molecules 2024, 29, 331

by Adrián Povo-Retana, Rodrigo Landauro-Vera, Carlota Alvarez-Lucena, Marta Cascante and Lisardo Boscá

Molecules 2025, 30(11), 2472; https://doi.org/10.3390/molecules30112472 - 5 Jun 2025

Abstract

In the published publication [...] Full article

22 pages, 3058 KiB

Open AccessArticle

N-Alkylamino Stilbene Compounds as Amyloid β Inhibitors for Alzheimer’s Disease Research

by Citlali Gutiérrez, Liang Sun, Yiran Huang, Kai Gui, Karna Terpstra and Liviu M. Mirica

Molecules 2025, 30(11), 2471; https://doi.org/10.3390/molecules30112471 - 5 Jun 2025

Abstract

Alzheimer’s disease (AD) is an incurable neurodegenerative disorder that debilitates an overwhelming number of people in the aging population worldwide. The aggregated forms of the amyloid beta (Aβ) peptide play an important role in the onset of AD. Small molecules that can bind [...] Read more.

Alzheimer’s disease (AD) is an incurable neurodegenerative disorder that debilitates an overwhelming number of people in the aging population worldwide. The aggregated forms of the amyloid beta (Aβ) peptide play an important role in the onset of AD. Small molecules that can bind to Aβ are useful for in vitro assays, in vivo imaging, and in therapeutic research. Herein, a series of compounds that can target Aβ aggregates and inhibit their formation were developed. The interaction of several compounds with the Aβ peptide was found to modulate the formation of aggregates. These N-alkylamino stilbene compounds offer selectivity toward Aβ species against other in situ proteins and have potential for aiding the development of soluble Aβ aggregate selective AD probes. Full article

(This article belongs to the Section Chemical Biology)

► Show Figures

Figure 1

18 pages, 701 KiB

Open AccessArticle

The Influence of Ectoine on the Skin Parameters Damaged by a CO₂ Laser

by Izabela Załęska, Urszula Goik, Tomasz Goik and Kinga Wilkus

Molecules 2025, 30(11), 2470; https://doi.org/10.3390/molecules30112470 - 5 Jun 2025

Abstract

Ectoine is a substance produced by extremophiles and is naturally used by them as protection against adverse environmental conditions in which they live. Scientific contributions discuss its excellent effect through cosmotropic properties, prevention of secondary messenger release in cells, and transcription factors. The [...] Read more.

Ectoine is a substance produced by extremophiles and is naturally used by them as protection against adverse environmental conditions in which they live. Scientific contributions discuss its excellent effect through cosmotropic properties, prevention of secondary messenger release in cells, and transcription factors. The influence on the lipid layer of the cell membrane and its preventive effect as a UV filter were also demonstrated. What is more, its anti-oxidative effect was established. Ectoine works as an immunostimulant and also has anti-inflammatory and anti-cancer properties. These attributes are dominating factors in the use of ectoine’s properties in skin fractionation treatment with a C

O_{2}

laser. In the following work, the influence of ectoine on skin parameters was described, focusing on redness, moisturization, and TEWL after the use of a C

O_{2}

laser (Załęska 2019). The rheological properties of preparations with ectoine addition were also tested. The yield point was determined, the viscosity changes of cosmetic preparations were measured with increasing shear rates, and oscillation tests were performed. With increasing percentages of ectoine and frequency of application, the occurrence of redness after C

O_{2}

therapy decreased. The highest moisture level values from 54.4 × 0.02 mg/c

m^{2}

to 72.5 × 0.02 mg/c

m^{2}

were obtained for preparation A applied twice a day; for the same preparation, a reduction in TEWL from 6.2 to 5.3 g/(

m^{2}

·h) was obtained. The results of the tests of cosmetic emulsions allowed us to conclude that the preparations in the analyzed shear rate range at all tested temperatures are non-Newtonian liquids that are shear-thinning and have a flow limit. The obtained results of the conducted research prove the positive effect of dermocosmetics with ectoine content in the process of skin healing. Full article

(This article belongs to the Special Issue Multifunctional Natural Ingredients in Skin Protection and Care)

► Show Figures

Figure 1

15 pages, 1615 KiB

Open AccessArticle

Development of Xanthyletin-Loaded Nanoparticles for the Control of Leucoagaricus gongylophorus

by Cristiane de Melo Cazal, Moacir Rossi Forim, Ana Paula Terezan, Andreia Pereira Matos, Gracielle Oliveira Sabbag Cunha, Maria Fátima das Graças Fernandes da Silva, Paulo Cezar Vieira, Fernando Carlos Pagnocca and João Batista Fernandes

Molecules 2025, 30(11), 2469; https://doi.org/10.3390/molecules30112469 - 5 Jun 2025

Abstract

This study describes the development, characterization and in vitro evaluation of poly(ε-caprolactone) (PCL) nanoparticles loaded with xanthyletin for the control of Atta sexdens rubropilosa through the inhibition of its symbiotic fungus Leucoagaricus gongylophorus. Nanoparticles were prepared via interfacial polymer deposition, with formulation [...] Read more.

This study describes the development, characterization and in vitro evaluation of poly(ε-caprolactone) (PCL) nanoparticles loaded with xanthyletin for the control of Atta sexdens rubropilosa through the inhibition of its symbiotic fungus Leucoagaricus gongylophorus. Nanoparticles were prepared via interfacial polymer deposition, with formulation NC5 selected based on optimal physicochemical properties. NC5 exhibited an encapsulation efficiency of 98.0%, average particle size of 304 nm and zeta potential of −29.3 mV. Scanning electron microscopy confirmed spherical morphology and the absence of crystalline residues. The formulation remained physically stable for four months at 4 °C. In vitro release showed biphasic behavior, with an initial burst followed by sustained release. Under UV exposure, NC5 enhanced xanthyletin photostability by 15.4-fold compared to the free compound. Fungicidal assays revealed 76% inhibition of fungal growth with NC5, compared to 85% with free xanthyletin. These results support the potential application of xanthyletin-loaded PCL nanoparticles as a stable and controlled delivery system for the biological control of leaf-cutting ants by targeting their fungal mutualist. Further in vivo studies are recommended to assess efficacy under field conditions. Full article

► Show Figures

Graphical abstract

15 pages, 512 KiB

Open AccessArticle

Antitrypanosomal and Antileishmanial Activities of Tacca leontopetaloides Tubers and Zanthoxylum zanthoxyloides Stem Bark

by Elizabeth O. Agbo, John V. Anyam, Cyprian T. Agber, Christie A. Adah, Christopher Agbo, Augustina O. Ijeomah, Terrumun A. Tor-Anyiin, Hamed E. Alkhalaf, Aditya Sarode, Jamal I. Asseri, Alexander I. Gray, John O. Igoli and Harry P. De Koning

Molecules 2025, 30(11), 2468; https://doi.org/10.3390/molecules30112468 - 5 Jun 2025

Abstract

The phytochemical screening of extracts of Tacca leontopetaloides tubers has afforded the isolation of two novel chalcones, tarkalynins A and B, along with taccalonolide A and its 12-propanoate. The screening of Zanthoxylum zanthoxyloides stem bark yielded taraxerol acetate, dihydrochelerythrin and fagaramide. These compounds [...] Read more.

The phytochemical screening of extracts of Tacca leontopetaloides tubers has afforded the isolation of two novel chalcones, tarkalynins A and B, along with taccalonolide A and its 12-propanoate. The screening of Zanthoxylum zanthoxyloides stem bark yielded taraxerol acetate, dihydrochelerythrin and fagaramide. These compounds were obtained through column and thin-layer chromatography and identified using NMR and LC-HRMS. The compounds were tested against Trypanosoma brucei brucei s427 and its multi-drug-resistant clone B48, against Trypanosoma evansi, Trypanosoma equiperdum and Trypanosoma congolense, and against Leishmania mexicana. Cytotoxicity was tested against the human HEK293 cell line. The highest activities were observed with dihydrochelerythrin and fagaramide against T. b. brucei s427 and B48, T. evansi, and L. mexicana, with EC₅₀ values of 1.37, 2.559, 1.09, and 5.44 µM and 17.8, 10.9, 10.9, and 13.3 µM, respectively. In addition, tarkalynin A and taraxerol acetate displayed promising activity against T. equiperdum (EC₅₀ = 21.4 and 21.3 µM, respectively). None of these compounds showed significant cross-resistance with existing trypanocides (RF ≈ 1; p > 0.05). The compounds displayed low toxicity to human cells, with most exhibiting no growth inhibition at concentrations of 100, or even 300 µM. This report provides further evidence of the potential use of natural products for combating parasitic diseases. Full article

(This article belongs to the Collection Natural Products as Leads or Drugs against Neglected Tropical Diseases)

► Show Figures

Figure 1

15 pages, 1994 KiB

Open AccessArticle

Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene–Nitroalkene Diels–Alder Reactions

by Adrianna Fałowska, Stanisław Grzybowski, Daniel Kapuściński, Karol Sambora and Agnieszka Łapczuk

Molecules 2025, 30(11), 2467; https://doi.org/10.3390/molecules30112467 - 4 Jun 2025

Abstract

This study presents a theoretical investigation of the electronic properties of mono- and pentasubstituted cyclopentadiene analogs and variously substituted conjugated nitroalkenes bearing electron-donating and electron-withdrawing groups. Conceptual Density Functional Theory (CDFT) and Electron Localization Function (ELF) analyses were employed to characterize the global [...] Read more.

This study presents a theoretical investigation of the electronic properties of mono- and pentasubstituted cyclopentadiene analogs and variously substituted conjugated nitroalkenes bearing electron-donating and electron-withdrawing groups. Conceptual Density Functional Theory (CDFT) and Electron Localization Function (ELF) analyses were employed to characterize the global and local reactivity indices of the reactants. The obtained data provided insights into the nucleophilic and electrophilic nature of the investigated systems, allowing for the prediction of their reactivity patterns in Diels–Alder reactions. A reactivity model for conjugated alkenes toward cyclopentadienes was developed based on correlation analysis using Hammett substituent constants. This approach enabled the prediction of reaction polarity in (4+2) cycloaddition processes, providing insight into how the electronic effects of substituents influence the reaction course. These findings contribute to a deeper understanding of structure–reactivity relationships in Diels–Alder processes. Full article

(This article belongs to the Special Issue Cyclization Reactions in Organic Synthesis: Recent Developments)

► Show Figures

Figure 1

18 pages, 8733 KiB

Open AccessArticle

Bio-Based Polyurethane Asphalt Binder with Continuous Polymer-Phase Structure: Critical Role of Isocyanate Index in Governing Thermomechanical Performance and Phase Morphology

by Haocheng Yang, Suzhou Cao, Chengwei Wu, Zhonghua Xi, Jun Cai, Zuanru Yuan, Junsheng Zhang and Hongfeng Xie

Molecules 2025, 30(11), 2466; https://doi.org/10.3390/molecules30112466 - 4 Jun 2025

Abstract

Polyurethane asphalt (PUA) has attracted considerable attention in the field of pavement engineering. However, traditional PUA systems typically exhibit low concentrations of polyurethane (PU), leading to a continuous bitumen-dominated phase that adversely affects mechanical properties. Furthermore, the non-renewable nature of raw materials raises [...] Read more.

Polyurethane asphalt (PUA) has attracted considerable attention in the field of pavement engineering. However, traditional PUA systems typically exhibit low concentrations of polyurethane (PU), leading to a continuous bitumen-dominated phase that adversely affects mechanical properties. Furthermore, the non-renewable nature of raw materials raises environmental concerns. To address these limitations, this study developed an eco-friendly and cost-efficient bio-based PUA binder (PUAB) featuring a continuous high-biomass PU matrix (over 70% biomass) and a high bitumen content (60 wt%). The effects of the isocyanate index (NCO/OH ratio) on the cure kinetics, rheological behavior (rotational viscosity over time), viscoelasticity, damping capacity, phase morphology, thermal stability, and mechanical performance were systematically investigated using Fourier-transform infrared spectroscopy, dynamic mechanical analysis, laser-scanning confocal microscopy, and tensile testing. Key findings revealed that while the rotational viscosity of PUABs increased with a higher isocyanate index, all formulations maintained a longer allowable construction time. Specifically, the time to reach 1 Pa·s for all PUABs at 120 °C exceeded 60 min. During curing, higher isocyanate indices reduced final conversions but enhanced the storage modulus and glass transition temperatures, indicating improved rigidity and thermal resistance. Phase structure analysis demonstrated that increasing NCO/OH ratios reduced bitumen domain size while improving dispersion uniformity. Notably, the PUAB with the NCO/OH ratio of 1.3 achieved a tensile strength of 1.27 MPa and an elongation at break of 238%, representing a 49% improvement in toughness compared to the counterpart with an NCO/OH ratio = 1.1. These results demonstrate the viability of bio-based PUAB as a sustainable pavement material, offering a promising solution for environmentally friendly infrastructure development. Full article

(This article belongs to the Special Issue Exclusive Feature Papers in Macromolecular Chemistry)

► Show Figures

Figure 1

13 pages, 3184 KiB

Open AccessArticle

Furin-Triggered Peptide Self-Assembly Activates Coumarin Excimer Fluorescence for Precision Live-Cell Imaging

by Peiyao Chen, Liling Meng, Yuting Wang, Xiaoya Yan, Meiqin Li, Yun Deng and Yao Sun

Molecules 2025, 30(11), 2465; https://doi.org/10.3390/molecules30112465 - 4 Jun 2025

Abstract

Monomer-to-excimer transition has become a valuable technique in fluorescence imaging because of its ability to enhance imaging contrast. However, from a practical perspective, the accuracy of excimer formation at target sites warrants further exploration. Enzyme-triggered peptide self-assembly provides a promising solution to this [...] Read more.

Monomer-to-excimer transition has become a valuable technique in fluorescence imaging because of its ability to enhance imaging contrast. However, from a practical perspective, the accuracy of excimer formation at target sites warrants further exploration. Enzyme-triggered peptide self-assembly provides a promising solution to this limitation. As a proof-of-concept, in this study, we developed a furin-triggered peptide self-assembling fluorescent probe RF-Cou by coupling a coumarin dye 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid (Cou) with a furin-responsive peptide scaffold for precision live-cell imaging. Upon entering furin-overexpressing 4T1 tumor cells, RF-Cou underwent enzymatic cleavage, releasing an amphiphilic peptide motif and self-assembling into nanoparticles largely concentrated in the Golgi apparatus to confine the diffusion of Cou. During this process, the Cou excimers were formed and induced a red shift in the fluorescence emission, validating the feasibility of RF-Cou in efficient excimer imaging of furin-overexpressing tumor cells. We expect that our findings will highlight the potential of stimuli-responsive small molecular peptide probes to advance excimer-based imaging platforms, particularly for enzyme-specific cell imaging and therapeutic monitoring. Full article

(This article belongs to the Special Issue Metal-Based Molecular Photosensitizers: From Design to Applications)

► Show Figures

Figure 1

31 pages, 5237 KiB

Open AccessArticle

A Detailed Thermodynamic Description of Ion Pair Binding by a Calix[4]arene Derivative Containing Urea and Amide Functionalities

by Marija Cvetnić, Tamara Rinkovec, Robert Vianello, Gordan Horvat, Nikola Bregović and Vladislav Tomišić

Molecules 2025, 30(11), 2464; https://doi.org/10.3390/molecules30112464 - 4 Jun 2025

Abstract

Receptors capable of binding both positive and negative ions are an important domain of supramolecular chemistry with valuable application potential. A Complete thermodynamic description of the equilibria related to ion pair recognition is beneficial in developing the optimized receptor systems, although it represents [...] Read more.

Receptors capable of binding both positive and negative ions are an important domain of supramolecular chemistry with valuable application potential. A Complete thermodynamic description of the equilibria related to ion pair recognition is beneficial in developing the optimized receptor systems, although it represents a difficult task that is rarely resolved due to various coupled processes. Here, we present a comprehensive study of ion pair (NaCl, NaHSO₄, and NaH₂PO₄) binding by a ureido–amide calix[4]arene host in acetonitrile using a series of experimental techniques and molecular dynamics simulations. We devoted particular attention to characterizing the side processes (ion association and salt precipitation) and included them in the models describing ion pair complex formation. For this purpose, a multimethod approach (potentiometry, conductometry, ITC, flame AES) was employed, generating reliable data which provided insight into the thermodynamic effect of each included equilibrium. Positive cooperativity was observed in the context of NaCl and NaHSO₄ binding by the studied calixarene. Computational results related to the NaCl complex in acetonitrile revealed that favorable Coulombic interactions, changes in affinity for solvent molecule inclusion, and intramolecular hydrogen bonding contributed to cation-induced cooperativity. Full article

(This article belongs to the Special Issue Supramolecular Host/Guest Compounds and Their Prospects for Multifunctional Materials)

► Show Figures

Graphical abstract

16 pages, 2229 KiB

Open AccessArticle

Investigation of the Effect of Molecules Containing Sulfonamide Moiety Adsorbed on the FAPbI₃ Perovskite Surface: A First-Principles Study

by Shiyan Yang, Yu Zhuang, Youbo Dou, Jianjun Wang, Hongwen Zhang, Wenjing Lu, Qiuli Zhang, Xihua Zhang, Yuan Wu and Xianfeng Jiang

Molecules 2025, 30(11), 2463; https://doi.org/10.3390/molecules30112463 - 4 Jun 2025

Abstract

First-principles calculations were conducted to examine the impact of three sulfonamide-containing molecules (H₄N₂O₂S, CH₈N₄O₃S, and C₂H₂N₆O₄S) adsorbed on the FAPbI₃(001) perovskite [...] Read more.

First-principles calculations were conducted to examine the impact of three sulfonamide-containing molecules (H₄N₂O₂S, CH₈N₄O₃S, and C₂H₂N₆O₄S) adsorbed on the FAPbI₃(001) perovskite surface, aiming to establish a significant positive correlation between the molecular structures and their regulatory effects on the perovskite surface. A systematic comparison was conducted to evaluate the adsorption stability of the three molecules on the two distinct surface terminations. The results show that all three molecules exhibit strong adsorption on the FAPbI₃(001) surface, with C₂H₁₂N₆O₄S demonstrating the most favorable binding stability due to its extended frameworks and multiple electron-donating/withdrawing groups. Simpler molecules lacking carbon skeletons exhibit weaker adsorption and less dependence on surface termination. Ab initio molecular dynamics simulations (AIMD) further corroborated the thermal stability of the stable adsorption configurations at elevated temperatures. Electronic structure analysis reveals that molecular adsorption significantly reconstructs the density of states (DOS) on the PbI₂-terminated surface, inducing shifts in band-edge states and enhancing energy-level coupling between molecular orbitals and surface states. In contrast, the FAI-terminated surface shows weaker interactions. Charge density difference (CDD) analysis indicates that the molecules form multiple coordination bonds (e.g., Pb–O, Pb–S, and Pb–N) with uncoordinated Pb atoms, facilitated by –SO₂–NH₂ groups. Bader charge and work function analyses indicate that the PbI₂-terminated surface exhibits more pronounced electronic coupling and interfacial charge transfer. The C₂H₁₂N₆O₄S adsorption system demonstrates the most substantial reduction in work function. Optical property calculations show a distinct red-shift in the absorption edge along both the XX and YY directions for all adsorption systems, accompanied by enhanced absorption intensity and broadened spectral range. These findings suggest that sulfonamide-containing molecules, particularly C₂H₁₂N₆O₄S with extended carbon skeletons, can effectively stabilize the perovskite interface, optimize charge transport pathways, and enhance light-harvesting performance. Full article

► Show Figures

Figure 1

19 pages, 1937 KiB

Open AccessReview

Current Approaches to Microplastics Detection and Plastic Biodegradation

by Paula Przygoda-Kuś, Katarzyna E. Kosiorowska, Aneta K. Urbanek and Aleksandra M. Mirończuk

Molecules 2025, 30(11), 2462; https://doi.org/10.3390/molecules30112462 - 4 Jun 2025

Abstract

Environmental concerns about the widespread use of non-biodegradable plastic have generated interest in developing quick and effective methods to degrade synthetic polymers. With millions of tons of plastic waste generated annually, biodegradation by microorganisms presents a promising and eco-friendly solution. However, a bottleneck [...] Read more.

Environmental concerns about the widespread use of non-biodegradable plastic have generated interest in developing quick and effective methods to degrade synthetic polymers. With millions of tons of plastic waste generated annually, biodegradation by microorganisms presents a promising and eco-friendly solution. However, a bottleneck has arisen due to the lack of standardized methods for verification of the biodegradation process. Based on this literature review, he techniques most commonly employed for this purpose currently include measuring mass loss, examining the surface of plastic fragments by scanning electron microscopy (SEM) and atomic force microscopy (AFM), and using analytical methods such as Fourier transform infrared spectroscopy (FTIR), pyrolysis–gas chromatography–mass spectrometry (Pyr-GC/MS) or high-performance liquid chromatography (HPLC). Each of these methods has its advantages and disadvantages. Nevertheless, currently, there is no universal approach to accurately assess the ability of individual microorganisms to degrade plastics. In this review, we summarize the latest advances in techniques for detecting biodegradation of synthetic polymers and future directions in the development of sustainable strategies for mitigating plastic pollution. Full article

► Show Figures

Figure 1

24 pages, 1387 KiB

Open AccessReview

Sustainable Recovery of Critical Minerals from Wastes by Green Biosurfactants: A Review

by Bita Deravian and Catherine N. Mulligan

Molecules 2025, 30(11), 2461; https://doi.org/10.3390/molecules30112461 - 4 Jun 2025

Abstract

Biosurfactants have emerged as promising agents for environmental remediation due to their ability to complex, chelate, and remove heavy metals from contaminated environments. This review evaluates their potential for recovering critical minerals from waste materials to support renewable energy production, emphasizing the role [...] Read more.

Biosurfactants have emerged as promising agents for environmental remediation due to their ability to complex, chelate, and remove heavy metals from contaminated environments. This review evaluates their potential for recovering critical minerals from waste materials to support renewable energy production, emphasizing the role of biosurfactant–metal interactions in advancing green recovery technologies and enhancing resource circularity. Among biosurfactants, rhamnolipids demonstrate a high affinity for metals such as lead, cadmium, and copper due to their strong stability constants and functional groups like carboxylates, with recovery efficiencies exceeding 75% under optimized conditions. Analytical techniques, including Inductively Coupled Plasma Mass Spectrometry (ICP-MS), Fourier-Transform Infrared spectroscopy (FTIR), and Scanning Electron Microscopy (SEM), are instrumental in assessing recovery efficiency and interaction mechanisms. The review introduces a Green Chemistry Metrics Framework for evaluating biosurfactant-based recovery processes, revealing 70–85% lower Environmental Factors compared to conventional methods. Significant research gaps exist in applying biosurfactants for extraction of metals like lithium and cobalt from batteries and other waste materials. Advancing biosurfactant-based technologies hold promise for efficient, sustainable metal recovery and resource circularity, addressing both resource scarcity and environmental protection challenges simultaneously. Full article

(This article belongs to the Special Issue Green Chemistry Approaches to Analysis and Environmental Remediation)

► Show Figures

Graphical abstract

45 pages, 3084 KiB

Open AccessReview

Phytochemistry, Pharmacological Potential, and Ethnomedicinal Relevance of Achillea nobilis and Its Subspecies: A Comprehensive Review

by Anastassiya Shevchenko, Aiman Аkhelova, Shamshabanu Nokerbek, Aigul Kaldybayeva, Lyazzat Sagyndykova, Karlygash Raganina, Raushan Dossymbekova, Aliya Meldebekova, Akerke Amirkhanova, Yerbol Ikhsanov, Gulzhan Sauranbayeva, Manshuk Kamalova and Aidana Toregeldieva

Molecules 2025, 30(11), 2460; https://doi.org/10.3390/molecules30112460 - 4 Jun 2025

Abstract

Achillea nobilis and its subspecies (A. nobilis subsp. neilreichii and A. nobilis subsp. sipylea) have been traditionally used in various ethnomedical systems across Eurasia. However, comprehensive studies on their phytochemical composition and pharmacological properties are still insufficient. This review aims to [...] Read more.

Achillea nobilis and its subspecies (A. nobilis subsp. neilreichii and A. nobilis subsp. sipylea) have been traditionally used in various ethnomedical systems across Eurasia. However, comprehensive studies on their phytochemical composition and pharmacological properties are still insufficient. This review aims to provide a critical synthesis of current knowledge regarding the botanical characteristics, geographic distribution, traditional applications, chemical constituents, and pharmacological effects of A. nobilis A structured search was conducted using eight scientific platforms, including Scopus, PubMed, Web of Science, Google Scholar, Science.gov, ScienceDirect, JSTOR, and BASE. Keywords related to phytochemistry, pharmacology, and ethnomedicine were applied, and a total of 28,000 records were initially retrieved. After a multi-stage screening process based on inclusion and exclusion criteria, 167 peer-reviewed publications from 1952 to 2023 were selected for detailed evaluation. Findings reveal a diverse range of bioactive compounds, such as flavonoids, monoterpenes, sesquiterpenes, and sesquiterpene lactones, which demonstrate antioxidant, antimicrobial, anti-inflammatory, antinociceptive, antispasmodic, and anticonvulsant activities. Most studies have focused on aerial parts and water-based extracts, while the root chemistry and organ-specific metabolite profiles remain largely unexplored. This review highlights the therapeutic potential of A. nobilis and underscores the need for future studies using multi-omics and advanced analytical techniques to support its development in pharmaceutical and nutraceutical applications. Full article

► Show Figures

Figure 1

12 pages, 3968 KiB

Open AccessArticle

Bridged Mesoporous Oxo-Phosphonates: A General Strategy Toward Functional, Hybrid Materials

by Elodie Gioan, Zijie Su, Yanhui Wang, Jeremy Rodriguez, Karim Bouchmella and Johan G. Alauzun

Molecules 2025, 30(11), 2459; https://doi.org/10.3390/molecules30112459 - 4 Jun 2025

Abstract

Combining the properties of organic and inorganic components with high surface areas and large pore volumes opens up countless possibilities for designing materials tailored to a wide range of advanced applications. As the majority of mesoporous hybrid materials are siliceous, the development of [...] Read more.

Combining the properties of organic and inorganic components with high surface areas and large pore volumes opens up countless possibilities for designing materials tailored to a wide range of advanced applications. As the majority of mesoporous hybrid materials are siliceous, the development of cost-effective synthetic approaches to produce water-stable hybrids with controlled porosity and functionality remains essential. Herein, we describe an original strategy for the synthesis of bridged mesoporous titania–bisphosphonate hybrids based on a one-step, template-free, non-hydrolytic sol–gel process. The reaction between Ti(OiPr)₄ and several flexible or rigid bisphosphonate esters, in the presence of acetic anhydride (Ac₂O) leads to the formation of TiO₂ anatase nanorods interconnected by fully condensed bisphosphonate groups. The general method that we depict is quantitative and low cost. All materials are mesoporous with very high specific surface areas (up to 520 m²·g⁻¹) and pore volumes (up to 0.93 cm³·g⁻¹). Full article

(This article belongs to the Special Issue Hybrid O/I Sol–Gel-Derived Nanocomposites Systems for Advanced Functional Applications)

► Show Figures

Graphical abstract

16 pages, 278 KiB

Open AccessArticle

Antioxidant Activity, Total Polyphenol Content, and Cytotoxicity of Various Types of Starch with the Addition of Different Polyphenols

by Dominika Kwaśny, Barbara Borczak, Paweł Zagrodzki, Joanna Kapusta-Duch, Ewelina Prochownik and Ivo Doskočil

Molecules 2025, 30(11), 2458; https://doi.org/10.3390/molecules30112458 - 4 Jun 2025

Abstract

Given the high incidence of diet-related diseases, including type 2 diabetes and cancer, there is a growing need to explore new strategies for their prevention. Although polyphenols are known to reduce starch digestibility and lower the in vitro glycemic index, their antioxidant capacity [...] Read more.

Given the high incidence of diet-related diseases, including type 2 diabetes and cancer, there is a growing need to explore new strategies for their prevention. Although polyphenols are known to reduce starch digestibility and lower the in vitro glycemic index, their antioxidant capacity and cytotoxic properties, when complexed with starches, remain underexplored. Therefore, this study aimed to investigate the antioxidant activity, total polyphenol content, and cytotoxic potential of polyphenol–starch complexes formed using common dietary polyphenols—(+)-catechin, epigallocatechin gallate, hesperidin, naringenin, trans-ferulic acid, p-coumaric acid, quercetin, and kaempferol—and widely consumed starches from wheat, rice, potato, and maize. Antioxidant activity (FRAP and DPPH) together with the total polyphenols content (Folin–Ciocalteu) were tested: (1) before (undigested) enzymatic hydrolysis of the tested sample; (2) after (digested) enzymatic hydrolysis of the tested sample and (3) after hydrolysis of the sample and its centrifugation (supernatant). Cytotoxicity against colon cancer (Caco-2, HT29) and normal colon (CCD 841CoN) cell lines were determined in vitro by the MTT method. In undigested samples, the highest antioxidant activity was obtained with the addition of quercetin to wheat, rice, and maize starch (6735.8 µmol Fe²⁺/g d.m., 678.8, 539.4 µmol Trolox/g d.m., respectively), and epigallocatechin gallate to wheat, rice, potato, and maize starch (692.1, 538.0, 625.8, 573.6 µmol Trolox/g d.m., respectively). In digested samples, the highest antioxidant activity was obtained with the addition of quercetin to wheat and rice starch (2104.5 µmol Fe²⁺/g d.m., 742.1 µmol Trolox/g d.m., respectively). In the case of the natant of the digested samples, the highest value was recorded for the addition of (+)-catechin to potato starch and trans-ferulic acid to maize starch (823.7 µmol Fe²⁺/g d.m., 245.1 µmol Trolox/g d.m., respectively). The addition of quercetin to wheat and rice starch and (+)-catechin to potato starch (0.239, 0.151, 0.085 g gallic acid/g d.m., respectively) resulted in the highest total polyphenol content. Furthermore, quercetin demonstrated the most significant level of cytotoxic activity against the tumor cell line Caco-2 (IC₅₀ = 275.6 µg/mL; potato starch). Overall, quercetin was identified as the most significant or one of the most significant for all parameters evaluated. Full article

(This article belongs to the Special Issue Analyses and Applications of Phenolic Compounds in Food—2nd Edition)

Journal Description

Molecules

Latest Articles

Journal Menu

Journal Browser

Highly Accessed Articles

Latest Books

E-Mail Alert

News

Topics

Conferences

Special Issues

Topical Collections

Further Information

Guidelines

MDPI Initiatives

Follow MDPI