Molecules

12 pages, 2658 KiB

Open AccessArticle

Exploring How Dopants Strengthen Metal-Ni/Ceramic-Al₂O₃ Interface Structures at the Atomic and Electronic Levels

by Fengqiao Sun, Xiaofeng Zhang, Long Li, Qicheng Chen, Dehao Kong, Haifeng Yang and Renwei Li

Molecules 2025, 30(9), 1990; https://doi.org/10.3390/molecules30091990 (registering DOI) - 29 Apr 2025

Abstract

The metal-based/ceramic interface structure is a key research focus in science, and addressing the stability of the interface has significant scientific importance as well as economic value. In this project, the work of adhesion, heat of segregation, electronic structure, charge density, and density [...] Read more.

The metal-based/ceramic interface structure is a key research focus in science, and addressing the stability of the interface has significant scientific importance as well as economic value. In this project, the work of adhesion, heat of segregation, electronic structure, charge density, and density of states for doped-M (M = Ti, Mg, Cu, Zn, Si, Mn, or Al) Ni (111)/Al₂O₃ (0001) interface structures are studied using first-principle calculation methods. The calculation results demonstrate that doping Ti and Mg can increase the bonding strength of the Ni–Al₂O₃ interface by factors of 3.4 and 1.5, respectively. However, other dopants, such as Si, Mn, and Al, have a negative effect on the bonding of the Ni–Al₂O₃ interface. As a result, the alloying elements may be beneficial to the bonding of the Ni–Al₂O₃ interface, but they may also play an opposite role. Moreover, the Ti and Mg dopants segregate from the matrix and move to the middle position of the Ni–Al₂O₃interface during relaxation, while other dopants exhibit a slight segregation and solid solution in the matrix. Most remarkably, the segregation behavior of Ti and Mg induced electron transfer to the middle of the interface, thereby increasing the charge density of the Ni–Al₂O₃ interface. For the optimal doped-Ti Ni–Al₂O₃interface, bonds of Ti–O and Ti–Ni are found, which indicates that the dopant Ti generates stable compounds in the interface region, acting as a stabilizer for the interface. Consequently, selecting Ti as an additive in the fabrication of metal-based ceramic Ni–Al₂O₃ composites will contribute to prolonging the service lifetime of the composite. Full article

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15 pages, 261 KiB

Open AccessFeature PaperArticle

High-Resolution Mass Spectrometry for Identification, Quantification, and Risk Assessment of 40 PFAS Migrating from Microwave Popcorn Bags

by Jen-Yi Hsu, Huei-Jie Jiang, Chih-Wei Chang, Yuan-Chih Chen and Pao-Chi Liao

Molecules 2025, 30(9), 1989; https://doi.org/10.3390/molecules30091989 (registering DOI) - 29 Apr 2025

Abstract

Perfluoroalkyl and polyfluoroalkyl substances (PFASs) are widely utilized in food contact materials (FCMs) due to their water- and oil-repellent properties, yet their potential migration into food raises significant health concerns. This study employs high-resolution mass spectrometry (HRMS) to quantify the migration of 40 [...] Read more.

Perfluoroalkyl and polyfluoroalkyl substances (PFASs) are widely utilized in food contact materials (FCMs) due to their water- and oil-repellent properties, yet their potential migration into food raises significant health concerns. This study employs high-resolution mass spectrometry (HRMS) to quantify the migration of 40 PFAS from microwave popcorn bags and assess the associated health risks. HRMS offers high mass accuracy and resolution, enabling precise detection of a broad spectrum of PFASs, including those with low migration levels. Migration experiments were conducted using 10% ethanol and 50% ethanol as food simulants at 70 °C for 2 h. The results indicate that when risk assessment is based solely on the European Food Safety Authority’s (EFSA) tolerable weekly intake (TWI) for four PFAS, hazard ratio (HR) values range from 0.01 to 0.8, suggesting minimal risk. However, when all PFAS are converted into perfluorooctanoic acid equivalents (PEQs) and compared against the U.S. Environmental Protection Agency’s (EPA’s) reference dose (RfD), HR values range from 0.3 to 142.3, indicating a significantly elevated health risk. These findings emphasize the necessity of comprehensive risk assessments incorporating the cumulative effects of all PFAS to better understand potential human exposure and inform regulatory policies. Full article

(This article belongs to the Special Issue Advancements in Analytical Chemistry for the Analysis and Detection of Food and Environment)

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20 pages, 797 KiB

Open AccessArticle

Active Polylactic Acid (PLA) Films Incorporating Almond Peel Extracts for Food Preservation

by Laia Martin-Perez, Carolina Contreras, Amparo Chiralt and Chelo Gonzalez-Martinez

Molecules 2025, 30(9), 1988; https://doi.org/10.3390/molecules30091988 (registering DOI) - 29 Apr 2025

Abstract

Almond peel extracts, containing 0.2–0.8% (w/w) phenolic compounds with notable antioxidant and antimicrobial activities, could be used as a natural source of active compounds for the development of active films for food preservation. In this study, almond peel extracts [...] Read more.

Almond peel extracts, containing 0.2–0.8% (w/w) phenolic compounds with notable antioxidant and antimicrobial activities, could be used as a natural source of active compounds for the development of active films for food preservation. In this study, almond peel extracts obtained by subcritical water extraction at 160 and 180 °C were incorporated into PLA films (PLA-E160 and PLA-E180). The films were characterized in terms of their microstructure, mechanical, barrier, optical and thermal properties. Furthermore, the release of phenolic compounds and hydroximethylfurfural (HFM) into food simulants with different polarity was evaluated, as well as the film’s potential antioxidant and antimicrobial activities. To validate their effectiveness as active packaging materials, shelf-life studies were conducted on fresh orange juice and sunflower oil packaged using PLA-160 films. The results show that the incorporation of the almond peel extracts led to significant changes in the films’ microstructure and mechanical properties, which became darker, mechanically less resistant, and stretchable (p < 0.05), with slightly lower thermal stability than neat PLA films. The release of phenolic compounds and HFM from extract-enriched films was promoted in the 95% ethanol simulant due to the matrix swelling and relaxation. Food products packaged with PLA-E160 exhibited slower oxidative degradation during storage, as indicated by the higher ascorbic acid content and hue color in orange juice and lower peroxide content in sunflower oil. Nevertheless, both in vivo and in vitro studies showed no antimicrobial effectiveness from the films, likely due to the limited release of active compounds to the surrounding medium. Thus, almond peel extract conferred valuable properties to PLA films, effectively reducing oxidative reactions in food products sensitive to these deterioration processes. Full article

(This article belongs to the Special Issue Bio-Based Polymers for Sustainable Future)

19 pages, 695 KiB

Open AccessReview

Research Progress on the Reaction of Carbon Dioxide with Hydrazones and Their Derivatives

by Hong-Xia Sun, Shao-Xuan Gong, Hong-Yang Zhang, Yu-Ting Liu, Li-Ling Shi, Yong-Jie Zhu, Xiu-Mei Xie, Jun-Jie Li, Jing Wen, Yong-Chang Guan, Zhen Zhang, Miao Zhang and Yun-Feng Zhang

Molecules 2025, 30(9), 1987; https://doi.org/10.3390/molecules30091987 (registering DOI) - 29 Apr 2025

Abstract

CO₂, an abundant and renewable C1 source, presents significant potential for applications in organic synthesis. Hydrazones, recognized for their distinctive properties, exhibit high versatility in synthetic chemistry, facilitating numerous chemical transformations. Given their crucial roles in organic synthesis, the combination of [...] Read more.

CO₂, an abundant and renewable C1 source, presents significant potential for applications in organic synthesis. Hydrazones, recognized for their distinctive properties, exhibit high versatility in synthetic chemistry, facilitating numerous chemical transformations. Given their crucial roles in organic synthesis, the combination of CO₂ with hydrazones has garnered increasing research interest. This review provides a comprehensive summary of recent progress in reactions involving CO₂ and hydrazones or their derivatives. These include the coupling of amines and N-tosylhydrazones with CO₂, the umpolung-mediated carboxylation of hydrazones/N-tosylhydrazones with CO₂, the cyclization of hydrazones with CO₂, and lactamization reactions incorporating N-tosylhydrazones and CO₂. These transformations utilize the diverse reactivity of hydrazones and their derivatives to capture and convert CO₂, generating valuable organic compounds with both academic and practical relevance. Additionally, the review examines the mechanisms underlying these reactions, offering critical insights for advancing research in this area. Full article

(This article belongs to the Special Issue Design and Synthesis of Organometallic Optoelectronic Materials)

28 pages, 6488 KiB

Open AccessArticle

Decrypting the Unusual Structure and σ-Hole Interactions of the XC(NO₂)₃ (X=F, Cl, Br, and I) Compounds Using Quasi-Atomic Orbitals

by Emilie B. Guidez

Molecules 2025, 30(9), 1986; https://doi.org/10.3390/molecules30091986 (registering DOI) - 29 Apr 2025

Abstract

This work reports the quasi-atomic orbital analysis of the XC(NO₂)₃ (X=F, Cl, Br, and I) compounds and shows that the interactions between the C-N σ bonds and the lone electron pairs on the halogen atom and oxygen atoms of the [...] Read more.

This work reports the quasi-atomic orbital analysis of the XC(NO₂)₃ (X=F, Cl, Br, and I) compounds and shows that the interactions between the C-N σ bonds and the lone electron pairs on the halogen atom and oxygen atoms of the nitro groups may contribute to the unusually short C-X distances observed. While the presence of a σ-hole on the halogen atom of the XC(NO₂)₃ compound may not be obvious from the electron density distribution, an analysis of the intermolecular forces of the NH₃--XC(NO₂)₃ complexes suggests a σ -hole interaction between the nitrogen lone pair and halogen atom X (X=Cl, Br, and I) in the linear N--X-C configuration, where electrostatics and exchange forces dominate. The linear N--X-C bond in these systems is shown to have a noticeable covalent character, which is captured in the polarization energy term. Complexation with the ammonia nucleophile is shown to affect the electronic structure of the entire compounds, notably the oxygen/halogen lone electron pairs interactions with the C-N σ bonds. Full article

(This article belongs to the Special Issue Fundamental Aspects of Chemical Bonding—2nd Edition)

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16 pages, 7147 KiB

Open AccessArticle

An “On–Off” AIE-Based Lock-and-Key Fluorescent Probe System for Detection of Fentanyl/Norfentanyl

by Jing Sun, Junge Zhi, Li Zhang, Yan Qi, Jiefang Sun, Yushen Jin, Jie Yin, Kai Yao and Bing Shao

Molecules 2025, 30(9), 1985; https://doi.org/10.3390/molecules30091985 (registering DOI) - 29 Apr 2025

Abstract

The misuse of fentanyl poses significant social risks, and accurately and swiftly detecting fentanyl in field settings presents a considerable challenge. Herein, we have designed and synthesized a fluorescent probe TP-CF₃-COOH, which is composed of carboxyl- and trifluoromethyl-binding center tetraphenyl butadiene. [...] Read more.

The misuse of fentanyl poses significant social risks, and accurately and swiftly detecting fentanyl in field settings presents a considerable challenge. Herein, we have designed and synthesized a fluorescent probe TP-CF₃-COOH, which is composed of carboxyl- and trifluoromethyl-binding center tetraphenyl butadiene. The unique centrosymmetric configuration of the TP-CF₃-COOH probe allows for the construction of a fluorescence “on–off” mechanism recognition platform by spatially matching fentanyl and its metabolite norfentanyl. Importantly, this study reveals that the interaction of fentanyl or norfentanyl with TP-CF₃-COOH results in spontaneous self-assembly, generating a three-dimensional complex sphere that is smaller than the two-dimensional sheet fluorescence probe. This self-assembly process results in the quenching of fluorescence. Theoretical calculations demonstrate that this process is accompanied by intermolecular through-space charge transfer during self-assembly, leading to a blue shift in emission wavelength. As a result, the TP-CF₃-COOH fluorescent probe enables the quantitative detection of fentanyl/norfentanyl within a range of 1 × 10⁻²–1 × 10³μg/L, with limits of detection of 2 × 10⁻⁴μg/L and 3 × 10⁻⁴μg/L, respectively. This cost-effective, rapid, and sensitive fluorescent probe holds great potential for the onsite screening and detection of fentanyl and its analogues. Full article

13 pages, 678 KiB

Open AccessArticle

2-(2-Phenylethyl)chromone-Sesquiterpene Hybrids from Agarwood of Aquilaria sinensis: Characterization and Biological Activity Evaluation

by Guan-Hua Xu, Ya-Li Wang, Hao Wang, Hui-Qin Chen, Wen-Hua Dong, Sheng-Zhuo Huang, Cai-Hong Cai, Jing-Zhe Yuan, Wen-Li Mei, Shou-Bai Liu and Hao-Fu Dai

Molecules 2025, 30(9), 1984; https://doi.org/10.3390/molecules30091984 (registering DOI) - 29 Apr 2025

Abstract

Aquisinenins G–I (1–3), three new 2-(2-phenylethyl)chromone-sesquiterpene hybrids, were isolated from the ethanol extract of Hainan agarwood derived from Aquilaria sinensis. Spectroscopic techniques, such as ¹D and ²D NMR and HRESIMS, were used to determine their structures. [...] Read more.

Aquisinenins G–I (1–3), three new 2-(2-phenylethyl)chromone-sesquiterpene hybrids, were isolated from the ethanol extract of Hainan agarwood derived from Aquilaria sinensis. Spectroscopic techniques, such as ¹D and ²D NMR and HRESIMS, were used to determine their structures. Experimental and computed ECD data were compared to confirm their absolute configurations. Compounds 1–3 are uncommon dimeric derivatives of 2-(2-phenylethyl)chromone-sesquiterpene, characterized by the fusion of 5,6,7,8-tetrahydro-2-(2-phenylethyl)chromone with agarofuran or agarospirane-type sesquiterpene units by an ester linkage. Compound 1 inhibited nitric oxide production in lipopolysaccharide-stimulated RAW264.7 cells, showing an IC₅₀ value of 22.31 ± 0.42 μM. The neuroprotective effects of compounds 1 and 3 against H₂O₂-induced apoptosis were assessed in human neuroblastoma SH-SY5Y cells. Compound 1 demonstrated cytotoxicity with IC₅₀ values of 72.37 ± 0.20 μM against K562 and 61.47 ± 0.22 μM against BEL-7402, while compounds 2 and 3 showed cytotoxicity across all five tested human cancer cell lines. Full article

24 pages, 5642 KiB

Open AccessArticle

Multi-Modal Design, Synthesis, and Biological Evaluation of Novel Fusidic Acid Derivatives

by Luqi Wang, Zhiyuan Geng, Yuhang Liu, Linhui Cao, Yao Liu, Hourui Zhang, Yi Bi and Jing Lu

Molecules 2025, 30(9), 1983; https://doi.org/10.3390/molecules30091983 - 29 Apr 2025

Abstract

Fusidic acid (FA), a tetracyclic triterpenoid, has been approved to treat methicillin-resistant Staphylococcus aureus (MRSA) infections. However, there are few reports about FA derivatives with high efficacy superior to FA, manifesting the difficulty of discovering the derivatives based on experience-based drug design. In [...] Read more.

Fusidic acid (FA), a tetracyclic triterpenoid, has been approved to treat methicillin-resistant Staphylococcus aureus (MRSA) infections. However, there are few reports about FA derivatives with high efficacy superior to FA, manifesting the difficulty of discovering the derivatives based on experience-based drug design. In this study, we employed a stepwise method to discover novel FA derivatives. First, molecular dynamics (MD) simulations were performed to identify the molecular mechanism of FA against elongation factor G (EF-G) and drug resistance. Then, we utilized a scaffold decorator to design novel FA derivatives at the 3- and 21-positions of FA. The ligand-based and structure-based screening models, including Chemprop and RTMScore, were employed to identify promising hits from the generated set. Ten generated FA derivatives with high efficacy in the Chemprop and RTMScore models were synthesized for in vitro testing. Compounds 4 and 10 demonstrated a 2-fold increase in potency against MRSA strains compared to FA. This study highlights the significant impact of AI-based methods on the design of novel FA derivatives with drug efficacy, which provides a new approach for drug discovery. Full article

(This article belongs to the Special Issue Advances in Antibacterial Molecules)

92 pages, 5760 KiB

Open AccessReview

Stilbenes Against Alzheimer’s Disease: A Comprehensive Review of Preclinical Studies of Natural and Synthetic Compounds Combined with the Contributions of Developed Nanodrug Delivery Systems

by Esra Küpeli Akkol, Gökçe Şeker Karatoprak, Berrak Dumlupınar, Özlem Bahadır Acıkara, Reyhan Arıcı, Çiğdem Yücel, Leyli Can Aynal and Eduardo Sobarzo Sánchez

Molecules 2025, 30(9), 1982; https://doi.org/10.3390/molecules30091982 - 29 Apr 2025

Abstract

This review covers preclinical studies of stilbene derivative compounds (both natural and synthetic) with potential preventive and therapeutic effects against Alzheimer’s disease (AD). AD is a worldwide neurodegenerative disease characterized by the destruction of nerve cells in the brain and the loss of [...] Read more.

This review covers preclinical studies of stilbene derivative compounds (both natural and synthetic) with potential preventive and therapeutic effects against Alzheimer’s disease (AD). AD is a worldwide neurodegenerative disease characterized by the destruction of nerve cells in the brain and the loss of cognitive function due to aging. Stilbenes are a unique class of natural phenolic compounds distinguished by a C6-C2-C6 (1,2-diphenylethylene) structure and two aromatic rings connected by an ethylene bridge. Stilbenes’ distinct features make them an intriguing subject for pharmacological research and development. Several preclinical studies have suggested that stilbenes may have neuroprotective effects by reducing Aβ generation and oligomerization, enhancing Aβ clearance, and regulating tau neuropathology through the prevention of aberrant tau phosphorylation and aggregation, as well as scavenging reactive oxygen species. Synthetic stilbene derivatives also target multiple pathways involved in neuroprotection and have demonstrated promising biological activity in vitro. However, some properties of stilbenes, such as sensitivity to physiological conditions, low solubility, poor permeability, instability, and low bioavailability, limit their usefulness in clinical applications. To address this issue, current investigations have developed new drug delivery systems based on stilbene derivative molecules. This review aims to shed light on the development of next-generation treatment strategies by examining in detail the role of stilbenes in Alzheimer’s pathophysiology and their therapeutic potential. Full article

(This article belongs to the Special Issue Discovery of New Natural Derived Compounds and Mechanisms for Chronic Diseases Therapy)

12 pages, 4303 KiB

Open AccessCommunication

The Synthesis and Property Study of NH-Ac-Anchored Multilayer 3D Polymers

by My Phan, Hao Liu, Lina M. Delgado, Hammed Olawale Faleke, Sai Zhang, Anthony F. Cozzolino, Dimitri Pappas and Guigen Li

Molecules 2025, 30(9), 1981; https://doi.org/10.3390/molecules30091981 - 29 Apr 2025

Abstract

This study reports the synthesis, characterization, and property analysis of four novel multilayer 3D polymers (1A to 1D) with 1,3-phenyl bridge architectures spanning 248 to 320 layers. High-molecular-weight polymers were successfully synthesized via catalytic Suzuki–Miyaura cross-coupling over a four-day reaction period. [...] Read more.

This study reports the synthesis, characterization, and property analysis of four novel multilayer 3D polymers (1A to 1D) with 1,3-phenyl bridge architectures spanning 248 to 320 layers. High-molecular-weight polymers were successfully synthesized via catalytic Suzuki–Miyaura cross-coupling over a four-day reaction period. Structures, thermal, and optical properties were examined using multiple analytical techniques. Fourier transform-infrared (FT-IR) spectroscopy was used to study the hydrogen bonding within the polymer system, suggesting the formation of the polymer through the Suzuki–Miyaura coupling reaction. Ultraviolet–visible (UV-vis) spectroscopy indicated strong electronic delocalization, with maximum absorbance peaks between 257 and 280 nm. Thermal characterization, using differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA), was used to investigate the thermal stability. TGA results showed that all four polymers retained more than 20% of their initial mass at 1000 °C, indicating good thermal stability across the series. DSC analysis revealed that polymer 1A exhibited a glass transition temperature (Tg) of 167 °C, indicating the presence of a network formed by aromatic conjugation and hydrogen bonding. Furthermore, the subtle Tg step observed for 1A suggests a degree of crystallinity within the polymer matrix, which was further supported by X-ray diffraction (XRD) analysis. Aggregation-induced emission (AIE) experiments provided further insights into intermolecular packing, and scanning electron microscopy (SEM) contributed to a better understanding of the morphology of the obtained polymers. These results highlight the potential of these polymers as thermally stable and conductive materials for biomedical and industrial applications. Full article

(This article belongs to the Section Organic Chemistry)

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35 pages, 1503 KiB

Open AccessReview

Mechanistic Advances in Hypoglycemic Effects of Natural Polysaccharides: Multi-Target Regulation of Glycometabolism and Gut Microbiota Crosstalk

by Liquan Zhou, Jiani Li, Chen Ding, Yimiao Zhou and Zuowei Xiao

Molecules 2025, 30(9), 1980; https://doi.org/10.3390/molecules30091980 - 29 Apr 2025

Abstract

Natural polysaccharides (NPs), as a class of bioactive macromolecules with multitarget synergistic regulatory potential, exhibit significant advantages in diabetes intervention. This review systematically summarizes the core hypoglycemic mechanisms of NPs, covering structure–activity relationships, integration of the gut microbiota–metabolism–immunity axis, and regulation of key [...] Read more.

Natural polysaccharides (NPs), as a class of bioactive macromolecules with multitarget synergistic regulatory potential, exhibit significant advantages in diabetes intervention. This review systematically summarizes the core hypoglycemic mechanisms of NPs, covering structure–activity relationships, integration of the gut microbiota–metabolism–immunity axis, and regulation of key signaling pathways. Studies demonstrate that the molecular weight, branch complexity, and chemical modifications of NPs mediate their hypoglycemic activity by influencing bioavailability and target specificity. NPs improve glucose metabolism through multiple pathways: activating insulin signaling, improving insulin resistance (IR), enhancing glycogen synthesis, inhibiting gluconeogenesis, and regulating gut microbiota homeostasis. Additionally, NPs protect pancreatic β-cell function via the nuclear factor E2-related factor 2 (Nrf2)/Antioxidant Response Element (ARE) antioxidant pathway and Toll-like receptor 4 (TLR4)/nuclear factor-κB (NF-κB) anti-inflammatory pathway. Clinical application of NPs still requires overcoming challenges such as resolving complex structure–activity relationships and dynamically integrating cross-organ signaling. Future research should focus on integrating multi-omics technologies (e.g., metagenomics, metabolomics) and organoid models to decipher the cross-organ synergistic action networks of NPs, and promote their translation from basic research to clinical applications. Full article

(This article belongs to the Section Natural Products Chemistry)

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23 pages, 1880 KiB

Open AccessFeature PaperArticle

Tyrosinase Inhibitors Among Flora of Lubelskie Region—Application of Bio-Chromatographic Approach and Zebrafish Model in Bioactivity Screening of Plant Material

by Kamila Kusio-Targońska, Nataliia Kosheva, Krzysztof Kamil Wojtanowski, Katarzyna Gaweł-Bęben, Dimitris Beis and Wirginia Kukula-Koch

Molecules 2025, 30(9), 1979; https://doi.org/10.3390/molecules30091979 - 29 Apr 2025

Abstract

The whitening potential of natural products is commonly assessed through spectrophotometric assays that colorimetrically measure the inhibitory effects on tyrosinase, a key enzyme in pigment formation. However, these assays fail to provide evidence about the input of individual components into the total activity [...] Read more.

The whitening potential of natural products is commonly assessed through spectrophotometric assays that colorimetrically measure the inhibitory effects on tyrosinase, a key enzyme in pigment formation. However, these assays fail to provide evidence about the input of individual components into the total activity of a mixture like plant extracts. This study introduced chromatographic methods to identify active natural products without isolating them from their mixtures. In this study, various plant extracts of differing polarities (EtOH, 50% EtOH, and HOH) from species growing in the Lubelskie region of Poland were evaluated for their ability to inhibit tyrosinase. The most active extract identified through spectrophotometric assays was a 50% EtOH extract from Matricaria recutita L. (Chamomilla recutita (L.) Rauschert). Subsequent HPLC-MS analysis allowed for the identification of several active compounds from different classes, including organic acids, glycosylated phenolics, and phenolic acids that interacted with the enzyme. The bioactivity of individual components was confirmed through classical spectrophotometric assays, highlighting ferulic acid (IC₅₀ = 0.484 µM), quinic acid (IC₅₀ = 22.90 µM), and citric acid (IC₅₀ = 24.18 µM) as three representatives of different classes of molecules with inhibitory potential. Furthermore, the whitening capacity of the chamomile extract was investigated in a zebrafish model, demonstrating effective pigmentation inhibition in Danio rerio larvae and validating the proposed chromatographic approach. Full article

(This article belongs to the Special Issue Medicinal Value of Natural Bioactive Compounds and Plant Extracts, 3rd Edition)

45 pages, 1160 KiB

Open AccessReview

Recent Advances in the Enantioselective Organocatalytic [4+2] Cycloadditions

by Tomasz Bauer

Molecules 2025, 30(9), 1978; https://doi.org/10.3390/molecules30091978 - 29 Apr 2025

Abstract

This review covers the recent advances in asymmetric organocatalytic Diels–Alder reactions published since the beginning of 2015. It describes recent approaches to enantioselective [4+2] cycloadditions based on the application of various types of chiral organocatalysts. Full article

(This article belongs to the Special Issue Organocatalysis: Past, Present, and Future Perspectives)

18 pages, 7203 KiB

Open AccessArticle

Study on the Catalytic Performance of Nickel(II) Complexes with Distinct Triazine Support Structures in Ethylene Oligomerization via Different Experiment Designs

by Xiaobing Wei, Jiahui Li, Dan Li, Lijun Guo, Yanling Xiao and Cuiqin Li

Molecules 2025, 30(9), 1977; https://doi.org/10.3390/molecules30091977 - 29 Apr 2025

Abstract

Covalent organic frameworks hold great promise for heterogeneous catalysis because of their porous structure for gas adsorption and tunable functionality. Two triazine support materials (MAmPA-COF and MAoPA-COF) were prepared by using melamine as the linked monomer and meta-phthalaldehyde (MPA) [...] Read more.

Covalent organic frameworks hold great promise for heterogeneous catalysis because of their porous structure for gas adsorption and tunable functionality. Two triazine support materials (MAmPA-COF and MAoPA-COF) were prepared by using melamine as the linked monomer and meta-phthalaldehyde (MPA) or ortho-phthalaldehyde (OPA) as the sub-construction monomer. Two nickel(II) complexes (Ni@MAmPA-COF and Ni@MAoPA-COF) based on the synthesized COFs were prepared to use for ethylene oligomerization. The nickel(II) complexes had good catalytic activities in ethylene oligomerization. Moreover, the substituent position of the aldehyde group in the sub-construction monomer had a certain influence on the specific surface area, morphology and catalytic activity. The morphology of Ni@MAmPA-COF was spherical, while Ni@MAoPA-COF exhibited layered stacking shapes and had a large specific surface area. Ni@MAoPA-COF has a higher catalytic activity and higher selectivity for low-carbon olefins in ethylene oligomerization due to its larger specific surface area and smaller pore width. Ni@MAoPA-COF has good recyclability and still had excellent catalytic activity after three cycles. Based on the gray correlation analysis and single factor experiment, the reaction pressure was the most important factor affecting the activity of Ni@MAoPA-COF in ethylene oligomerization, and the molar ratio of Al/Ni was the main important factor affecting the selectivity. Full article

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

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17 pages, 6900 KiB

Open AccessArticle

Tuning the Energy Levels of Adamantane by Boron Substitution

by Aminu H. Yusuf, Vladimir B. Golovko and Sarah L. Masters

Molecules 2025, 30(9), 1976; https://doi.org/10.3390/molecules30091976 - 29 Apr 2025

Abstract

Adamantane is known to have two different carbon environments, the C1-type (or bridgehead) and C2-type (or methylene bridge), serving as a foundation to explore the effects of boron substitution at these sites. Using DFT with B3LYP/6-31G(d), the structural, electronic, and optical properties of [...] Read more.

Adamantane is known to have two different carbon environments, the C1-type (or bridgehead) and C2-type (or methylene bridge), serving as a foundation to explore the effects of boron substitution at these sites. Using DFT with B3LYP/6-31G(d), the structural, electronic, and optical properties of 37 boron-substituted isomers were investigated. The adamantane structure has rigid T_d symmetry with an average rC-C of 153.7 pm, which progressively transforms to C_3v and C₁ symmetry in heavily substituted isomers. Analysis of the neutral and ionic species reveals a critical transition from electron-donating to electron-accepting behaviour at tri-boron substitution, confirmed by both DFT and coupled cluster calculations (CCSD(T)/CC-pVDZ). C1 substitution narrows the HOMO–LUMO gap significantly, achieving a 56% reduction compared to 44.5% for C2 substitution in tetra-bora derivatives compared to adamantane. Optical properties [CAM-B3LYP/6-311G(d,p)] show systematic red shifting with increasing boron substitution, with absorption maxima moving from 146 nm in pristine adamantane to 423 nm (C1) and 277 nm (C2) in heavily boron-substituted derivatives (tetra-bora-adamantane). While C1 substitution leads to symmetry-forbidden transitions, C2 substitution maintains allowed transitions, offering more consistent optical behaviour. These findings provide important insight for the design of adamantane-based materials with tailored electronic and optical properties. Full article

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

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11 pages, 7660 KiB

Open AccessArticle

Exploration of the Reduction Diffusion Temperature for Different Phases of Samarium–Cobalt Magnetic Particles

by Yani Lu, Xiangyu Ma, Jinping Ren, Jinke Kang and Yatao Wang

Molecules 2025, 30(9), 1975; https://doi.org/10.3390/molecules30091975 - 29 Apr 2025

Abstract

We report a method for synthesizing different phases of samarium–cobalt particles through microwave-assisted combustion combined with high-temperature reduction and diffusion, and identify the optimal temperature for forming the 1:5 phase using this approach. Initially, the samarium-to-cobalt ratio in a nitrate solution was determined. [...] Read more.

We report a method for synthesizing different phases of samarium–cobalt particles through microwave-assisted combustion combined with high-temperature reduction and diffusion, and identify the optimal temperature for forming the 1:5 phase using this approach. Initially, the samarium-to-cobalt ratio in a nitrate solution was determined. Using urea as both a reductant and fuel, samarium–cobalt oxides were synthesized via microwave-assisted combustion. The main components of the oxides were confirmed to be SmCoO₃ and Co₃O₄. Subsequently, samarium–cobalt particles were synthesized at various diffusion temperatures. The results indicate that at 700 °C, the oxides were reduced to elemental Sm and Co. As the reduction temperature increased, the alloying of samarium and cobalt occurred, and the particle size gradually increased. At 900 °C, a pure 1:5 phase was formed, with particle sizes of approximately 800 nm, a coercivity of 35 kOe, and a maximum energy product of 14 MGOe. Based on the microwave-assisted combustion method, this study clarifies the transition temperatures of samarium–cobalt phases during the reduction and diffusion process, and further establishes the synthesis temperature for the 1:5 phase, providing new insights into the preparation and development of samarium–cobalt materials and potentially other rare earth materials. Full article

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13 pages, 1243 KiB

Open AccessArticle

Identification of Chemical Components in Three Types of Rose Essential Oils Based on Gas Chromatography-Mass Spectrometry (GC-MS) and Chemometric Methods

by Min Xu, Jia Cai, Long Wang, Shunpeng Zhu, Yangxi Chen, Yuchen Chen, Jie Zhong, Jiaxin Li, Peng Hu and Qiang Ye

Molecules 2025, 30(9), 1974; https://doi.org/10.3390/molecules30091974 - 29 Apr 2025

Abstract

Currently, the main types of roses circulating in China include Jinbian Rose, Kushui Rose and Pingyin Rose. Each type of rose has slight differences in usage and efficacy. There are many varieties of roses, and the quality of rose essential oils varies greatly. [...] Read more.

Currently, the main types of roses circulating in China include Jinbian Rose, Kushui Rose and Pingyin Rose. Each type of rose has slight differences in usage and efficacy. There are many varieties of roses, and the quality of rose essential oils varies greatly. Almost no research has systematically studied the essential oils of various roses. In this experiment, three types of roses (Jinbian Rose, Kushui Rose, and Pingyin Rose) were selected as research subjects based on their efficacy and variety in the market. Essential oils were extracted from the three types of roses using hydrodistillation. Gas chromatography-mass spectrometry (GC-MS) was used to qualitatively analyze the volatile substances in the essential oils of different varieties of roses. The three types of rose essential oils were identified and differentiated using chemometric methods (including HCA, PCA, PLS-DA, and OPLS-DA). On the one hand, based on the GC-MS analysis results, 40, 48, and 40 volatile components were detected in Jinbian Rose, Kushui Rose, and Pingyin Rose, respectively. The chemical compositions were primarily dominated by macromolecular compounds such as long-chain alkanes, organic acids, and esters. On the other hand, eight markers with significant identification values were identified to distinguish among the three types of roses. In conclusion, based on GC-MS analysis and chemometric methods, this experiment distinguishes and identifies three types of roses from the perspective of essential oil components for developing an effective strategy for the identification of rose varieties. Full article

(This article belongs to the Special Issue Analytical Chemistry in Asia, 2nd Edition)

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38 pages, 8412 KiB

Open AccessReview

The Use of Plants That Seal Blood Vessels in Preparations Applied Topically to the Skin: A Review

by Barbara Hanna Roman, Anna Muzykiewicz-Szymańska, Katarzyna Florkowska, Magdalena Tkacz, Bartłomiej Wilk, Łukasz Kucharski, Agata Madalińska and Anna Nowak

Molecules 2025, 30(9), 1973; https://doi.org/10.3390/molecules30091973 - 29 Apr 2025

Abstract

Plants provide valuable compounds that positively influence the health of blood vessels, including those in the skin. Numerous plants exhibit anti-inflammatory, antioxidant, and vasodilating effects, which enhance blood circulation and may promote skin regeneration and suppleness. Botanical species like Camellia sinensis, Chrysanthellum [...] Read more.

Plants provide valuable compounds that positively influence the health of blood vessels, including those in the skin. Numerous plants exhibit anti-inflammatory, antioxidant, and vasodilating effects, which enhance blood circulation and may promote skin regeneration and suppleness. Botanical species like Camellia sinensis, Chrysanthellum indicum, Helichrysum italicum, Glycyrrhiza glabra, Ginkgo biloba, or Artemisia lavandulaefolia may positively influence the health of cutaneous blood vessels in the skin. The beneficial impact in this context is attributed to various secondary metabolites inherent to these plants, including phenolic acids, flavonoids, vitamins, or saponins, which can subsequently enhance microcirculation, diminish swelling, inhibit telangiectasia, occlude blood vessels, and enhance skin appearance. In addition, the high antioxidant activity of plants is also key here, which helps protect vessels from damage caused by oxidative stress. This article provides an overview of specific plants that may positively influence skin blood vessels, along with a discussion of particular active compounds within these plants that exhibit such effects. These herbs not only improve vascular health but also promote a more youthful appearance. By examining their distinct qualities, we can enhance our comprehension of their synergistic effects on skin vitality and resilience. Full article

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

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30 pages, 6862 KiB

Open AccessReview

Advances in α-Lipoic Acid for Disease Prevention: Mechanisms and Therapeutic Insights

by Yonglian Wang, Shuxia Jiang, Yaoxuan He, Ping Pang and Hongli Shan

Molecules 2025, 30(9), 1972; https://doi.org/10.3390/molecules30091972 - 29 Apr 2025

Abstract

α-Lipoic acid (ALA) is a naturally occurring compound with diverse biological functions, widely distributed in animal and plant tissues. It has attracted considerable attention due to its versatile therapeutic potential. However, despite these promising prospects, the clinical application of ALA remains limited by [...] Read more.

α-Lipoic acid (ALA) is a naturally occurring compound with diverse biological functions, widely distributed in animal and plant tissues. It has attracted considerable attention due to its versatile therapeutic potential. However, despite these promising prospects, the clinical application of ALA remains limited by its low bioavailability and chemical instability and an incomplete understanding of its multifaceted mechanisms across various diseases. This review provides a comprehensive overview of the biochemical properties of ALA, including its direct free-radical-scavenging activity, regeneration of endogenous antioxidants, chelation of metal ions, and modulation of inflammatory responses. We also highlight the current evidence regarding ALA’s therapeutic roles and efficacy in major diseases, such as neurodegenerative disorders, lung diseases, cardiovascular diseases, and diabetes. Furthermore, recent advancements and innovative strategies in ALA-based derivatives and drug-delivery systems are summarized, emphasizing their potential to address complex diseases and the necessity for further translational studies. This review aims to provide a theoretical foundation for the rational design of ALA-based therapies, thereby supporting future clinical applications and the optimization of therapeutic strategies. Full article

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21 pages, 6721 KiB

Open AccessArticle

Systematic Investigation of the Role of Molybdenum and Boron in NiCo-Based Alloys for the Oxygen Evolution Reaction

by Parastoo Mouchani, Donald W. Kirk and Steven J. Thorpe

Molecules 2025, 30(9), 1971; https://doi.org/10.3390/molecules30091971 - 29 Apr 2025

Abstract

Quaternary NiCoMoB electrocatalysts exhibited significantly enhanced OER performance compared to their ternary NiCoMo and NiCoB counterparts. An optimal Mo/B ratio of 1 (NiCoMo_yB_y) demonstrated a superior OER activity, attributed to a balance between the electronic and structural contributions from [...] Read more.

Quaternary NiCoMoB electrocatalysts exhibited significantly enhanced OER performance compared to their ternary NiCoMo and NiCoB counterparts. An optimal Mo/B ratio of 1 (NiCoMo_yB_y) demonstrated a superior OER activity, attributed to a balance between the electronic and structural contributions from Mo and B, maximizing the electrocatalytic site density and activity. NiCoMo_yB_y-SA, a nanoparticle version synthesized via a surfactant-assisted method, showed further improved performance. The OER activity was evaluated by comparing overpotentials at 10 mA/cm², with NiCoMo_xB_1−x, NiCoMo_yB_y, and NiCoMo_yB_y-SA exhibiting 293, 284, and 270 mV, respectively. NiCoMo_yB_y-SA also demonstrated the lowest onset potential (1.45 V), reflecting a superior efficiency. Chronoamperometry in 1 M pre-electrolyzed KOH at 30 °C highlighted NiCoMo_yB_y-SA’s stability, activating within hours at 10 mA/cm² and stabilizing over 7 days. At 50 mA/cm², the overpotential increased minimally (0.02 mV/h over 2 days), and even at 100 mA/cm² for 10 days, the activity declined only slightly, affirming a high stability. These findings demonstrate NiCoMoB electrocatalysts as cost-effective, efficient OER electrocatalysts, advancing sustainable energy technologies. Full article

(This article belongs to the Special Issue Development and Design of Novel Electrode Materials)

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20 pages, 5848 KiB

Open AccessArticle

Exploring the Role of Microplasma for Controlling Cellular Senescence in Saccharomyces cerevisiae

by Farhana Begum, Jaroslav Kristof, Md Jahangir Alam, Abubakar Hamza Sadiq, Mahedi Hasan, Kinoshita Soichiro and Kazuo Shimizu

Molecules 2025, 30(9), 1970; https://doi.org/10.3390/molecules30091970 - 29 Apr 2025

Abstract

Cellular senescence plays a pivotal role in aging and stress response mechanisms. Controlling cellular senescence is essential for developing novel techniques to prevent aging or aging-related diseases and promote a healthy lifespan. This study explores the efficiency of cold atmospheric microplasma (CAM) for [...] Read more.

Cellular senescence plays a pivotal role in aging and stress response mechanisms. Controlling cellular senescence is essential for developing novel techniques to prevent aging or aging-related diseases and promote a healthy lifespan. This study explores the efficiency of cold atmospheric microplasma (CAM) for controlling cellular senescence in yeast Saccharomyces cerevisiae. Reactive oxygen and nitrogen species (RONS) generated by CAM influence key processes, such as the regulation of oxidative stress, alterations in membrane potential, and senescence-related epigenetic modifications. As a marker of cellular senescence, the expression of β-galactosidase was assessed in response to different plasma treatments. At a frequency of 1 kHz and a discharge voltage of 5 kV_p-p, a significant reduction in β-galactosidase activity was observed in cells treated for 10 s and 30 s compared to the control, indicating a reduction in cellular senescence. Additionally, cell viability, metabolic activity, and plasma membrane potential were also found to be higher for the treated cells compared to the control under the same conditions. This study confirms that a physiologically tolerable level of ROS and RNS is sufficient for cellular signaling, but not for damage induction. The findings from this study provide insights on the potential of microplasma as a tool for controlling cellular senescence and the development of therapeutic innovations involving eukaryotic cells. Full article

(This article belongs to the Section Physical Chemistry)

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12 pages, 6581 KiB

Open AccessArticle

Hydrated Electrons in Phase-Matching Generation of Second-Order Stokes X-Waves in Water

by Xinxin Chen, Qing Zhou and Zhongyang Wang

Molecules 2025, 30(9), 1969; https://doi.org/10.3390/molecules30091969 - 29 Apr 2025

Abstract

Two components of X-waves, near-axis and off-axis, were observed in the generation of second-order Stokes around 550 nm, excited by intense 400 nm, 100 fs pump pulses in a 50 cm water cuvette. The emission angles of these two X-waves exhibited different evolutions; [...] Read more.

Two components of X-waves, near-axis and off-axis, were observed in the generation of second-order Stokes around 550 nm, excited by intense 400 nm, 100 fs pump pulses in a 50 cm water cuvette. The emission angles of these two X-waves exhibited different evolutions; when the pump energy increased, the emission angle of the near-axis X-wave increased, while that of the off-axis X-wave decreased. These abnormal features of second-order X-waves came from the four-wave mixing process, accompanied by induced intense hydrated electrons via cascade ionization. The induced wave vector from high-density hydrated electrons led to angle-dependent phase-matching for the generation of the off-axis X-wave. However, for the generation of the near-axis X-wave, the induced wave vector from hydrated electrons initially compensated for the phase mismatch at a low pump energy, but as the energy increased, the phase mismatch also increased. Moreover, anomalous Raman shifts at second-order Stokes wavelengths (3262 cm⁻¹ and 3350 cm⁻¹) exhibited a similar evolutionary process to the anomalous Raman peaks at the Stokes wavelengths. The shifts arose from excess electrons being injected into the hydrogen bond network of water clusters. Full article

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14 pages, 3439 KiB

Open AccessArticle

Synthesis and Characterisation of Multivariate Metal–Organic Frameworks for Controlled Doxorubicin Absorption and Release

by Ahmed Ahmed, Andrey Bezrukov, Debobroto Sensharma, Ciaran O’Malley, Michael J. Zaworotko, Davide Tiana and Constantina Papatriantafyllopoulou

Molecules 2025, 30(9), 1968; https://doi.org/10.3390/molecules30091968 - 29 Apr 2025

Abstract

The development of drug carriers with efficient absorption and controlled delivery properties is crucial for advancing medical treatments. Metal–organic frameworks (MOFs) with tunable porosity and a large surface area represent a promising class of materials for this application. Among them, NUIG4 stands out [...] Read more.

The development of drug carriers with efficient absorption and controlled delivery properties is crucial for advancing medical treatments. Metal–organic frameworks (MOFs) with tunable porosity and a large surface area represent a promising class of materials for this application. Among them, NUIG4 stands out as a biocompatible MOF that exhibits exceptionally high doxorubicin (Dox) absorption (1995 mg dox/g NUIG4) and pH-controlled release properties. In this study, we report the synthesis and characterisation of multivariate MOFs (MV-NUIG4), which are analogues of NUIG4 that maintain the same topology while incorporating different functional groups within their framework. Eight new MV-NUIG4 MOFs have been synthesised through in situ reactions of the corresponding 4-aminobenzoic acid derivative with 4-formylbenzoic acid. The compounds were thoroughly characterised using a range of techniques, including powder X-ray diffraction, infrared spectroscopy, ¹H-NMR, and single-crystal X-ray crystallography. The experimental ratio of the reagents and ligand precursors for the synthesis of MV-NUIG4 MOFs matched the ratio of the linkers in the final products. These structures incorporate additional functional groups, such as methyl and hydroxyl, in varying ratios. Computational modelling was used to provide further insight into the crystal structure of the MOFs, revealing a random distribution of the functional groups in the framework. The Dox absorption and release capacity of all analogues were studied, and the results revealed that all analogues displayed high drug absorption in the range of 1234–1995 mg Dox/g MOF. Furthermore, the absorption and release rates of the drug are modulated by the ratio of functional groups, providing a promising approach for controlling drug delivery properties in MOFs. Full article

(This article belongs to the Special Issue Exclusive Contributions by the Editorial Board Members (EBMs) of the Inorganic Chemistry Section of Molecules 2025)

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14 pages, 4468 KiB

Open AccessArticle

Study on the Rheological Properties of BGAP Adhesive and Its Propellant

by Yubao Shao, Siyu Xu, Huixiang Xu, Wuxi Xie, Zihao Zhang, Ergang Yao and Hanyu Jiang

Molecules 2025, 30(9), 1967; https://doi.org/10.3390/molecules30091967 - 29 Apr 2025

Abstract

In order to study the curing process of branched polyazide glycidyl ether (BGAP) binder and its propellant slurry at 50 to 70 °C, the rheological properties of BGAP binder and its propellant slurry were studied by chemical rheology. The results show that the [...] Read more.

In order to study the curing process of branched polyazide glycidyl ether (BGAP) binder and its propellant slurry at 50 to 70 °C, the rheological properties of BGAP binder and its propellant slurry were studied by chemical rheology. The results show that the viscosity coefficient of the uncured BGAP decreases gradually when the temperature increases, and when the plasticization ratio is 1.1, the viscosity coefficient of BGAP decreases first and then remains unchanged. After adding the curing agent, the chemical rheology method can be used to calculate whether the BGAP curing system still conforms to the power-law equation in a short time. The kinetic equation of the curing reaction, expressed by apparent viscosity, is deduced from the double Arrhenius equation, which can be expressed by η(T,t) = 10.16 exp (−1.72/T) exp [17.27 t exp (−5.21/T)]. After using BGAP as the adhesive to make a propellant slurry with a liquid material component of 25%, the effect of the particle size of Al powder in the solid filler component on the curing process of the slurry was studied, and the 200 nm Al powder could not be made into a slurry under this formulation. The curing kinetics equations of the slurry with Al powder particle sizes of 5 μm, 15 μm, and 29 μm under this formula were obtained by measuring the viscosity of the slurry over time at 50–70 °C. The results showed that the smaller the Al powder particle size, the lower the viscous flow activation energy of the slurry and the higher the curing reaction activation energy. Full article

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12 pages, 1231 KiB

Open AccessArticle

Enantio- and Chemo-Selective HPLC Analysis of Silodosin on an Amylose-Based Chiral Stationary Phase

by Daniele Sadutto, Francesca Romana Mammone, Giulia D’Ettorre, Leo Zanitti, Daniela De Orsi, Romina Alfonsi, Francesca Prestinaci and Roberto Cirilli

Molecules 2025, 30(9), 1966; https://doi.org/10.3390/molecules30091966 - 29 Apr 2025

Abstract

A direct enantio- and chemo-selective high-performance liquid chromatographic method was developed for determining the enantiomeric impurity of the chiral active pharmaceutical ingredient silodosin. The simultaneous separation of enantiomers of silodosin and its main organic related substances listed in the Japanese Pharmacopoeia (JP) monograph [...] Read more.

A direct enantio- and chemo-selective high-performance liquid chromatographic method was developed for determining the enantiomeric impurity of the chiral active pharmaceutical ingredient silodosin. The simultaneous separation of enantiomers of silodosin and its main organic related substances listed in the Japanese Pharmacopoeia (JP) monograph for drug substance was achieved on Chiralpak AD-3 (250 mm × 4.6 mm, 3 μm) column under normal-phase isocratic conditions. The optimized conditions employed the mixture n-heptane-ethanol-diethylamine (70:30:0.1) (v/v/v) as a mobile phase and a temperature of 35 °C. The complete separation of the enantiomers of silodosin and its main impurities was obtained within 12 min. The chromatographic method has been validated according to the International Conference on Harmonization (ICH) guidelines and compared with the method reported in the JP monograph. The standard curve for silodosin exhibited linearity (R² > 0.999) within the concentration range of 1.13–2500 µg mL⁻¹. The Chiralpak AD-3 has demonstrated a remarkable level of efficiency, enabling the attainment of limits of quantitation for silodosin of 1.13 µg mL⁻¹ (equivalent to 0.057% of a sample solution of 2 mg mL⁻¹) and ranging from 0.48 µg mL⁻¹ to 1.94 µg mL⁻¹ for other impurities. Full article

(This article belongs to the Special Issue Analytical Chemistry in Europe: Towards Sustainability and Quality of Life, 2nd Edition)

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16 pages, 8149 KiB

Open AccessArticle

Comparative Analysis of Volatile Organic Compounds in Different Parts of Ginseng Powder Using Gas Chromatography–Ion Mobility Spectrometry

by Manshu Zou, Ximing Yu, Yuhuan Liu, Lijun Zhu, Feilin Ou and Chang Lei

Molecules 2025, 30(9), 1965; https://doi.org/10.3390/molecules30091965 - 29 Apr 2025

Abstract

The main root, reed head, and fibrous root are three different main edible medicinal parts of ginseng (Panax ginseng C. A. Meyer). When processed into ginseng products, such as ginseng powder, they exhibit similar colors and odors, easily confused in market circulation. [...] Read more.

The main root, reed head, and fibrous root are three different main edible medicinal parts of ginseng (Panax ginseng C. A. Meyer). When processed into ginseng products, such as ginseng powder, they exhibit similar colors and odors, easily confused in market circulation. However, there are differences in their pharmacological activity and clinical indications. Therefore, the identification of the different parts of ginseng powder is crucial for ensuring the quality, safety, and efficacy of medicinal ginseng products. In this study, we utilized gas chromatography–ion mobility spectrometry (GC–IMS) to analyze volatile organic components (VOCs) in main root, reed head, and fibrous root of ginseng. It was found that the composition of VOCs in different parts of ginseng powder was similar, but the content was different in all samples, and a total of 68 signal peaks was detected and 65 VOCs identified. In addition, combined with fingerprint analysis, principal component analysis (PCA), Euclidean distance, partial-least squares discriminant analysis (PLS-DA), and cluster analysis (CA), it clearly showed the significant differences between VOCs in different parts of ginseng powder. Our findings reveal that GC–IMS combined with chemometrics is a reliable method for distinguishing the active parts of ginseng powder, and provides essential data support for different parts of ginseng processing and functional product development. Full article

(This article belongs to the Topic Recent Trends and Advances in Food Authentication and Traceability)

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17 pages, 4185 KiB

Open AccessArticle

Squalane as a Promising Agent Protecting UV-Induced Inhibition of Collagen Biosynthesis and Wound Healing in Human Dermal Fibroblast

by Katarzyna Wolosik, Magda Chalecka, Gabriela Gasiewska, Jerzy Palka and Arkadiusz Surazynski

Molecules 2025, 30(9), 1964; https://doi.org/10.3390/molecules30091964 - 29 Apr 2025

Abstract

Squalane, a highly stable derivative of squalene, has received attention for its potential application in dermatology and cosmetics due to its biocompatibility, moisturizing properties, and antioxidant activity. This study investigates the effects of squalane on UVA-induced oxidative stress, inflammation, deregulation of collagen metabolism, [...] Read more.

Squalane, a highly stable derivative of squalene, has received attention for its potential application in dermatology and cosmetics due to its biocompatibility, moisturizing properties, and antioxidant activity. This study investigates the effects of squalane on UVA-induced oxidative stress, inflammation, deregulation of collagen metabolism, and some growth signaling pathways in human dermal fibroblasts (HDFs). It has been found that squalane at concentrations of 0.005–0.015% counteracted the UVA-induced inhibition of oxidative stress, collagen biosynthesis, prolidase activity, expression of the β1-integrin receptor, insulin-like growth factor-I receptor (IGFR), transforming growth factor-β (TGF-β), phosphorylated kinases ERK1/2, and increase in the expression of p38 kinase in HDFs. Moreover, squalane at the studied concentrations counteracted UVA-induced increase in the expression of NF-κB and COX-2 in HDFs, suggesting its anti-inflammatory activity. Interestingly, squalane augmented the UVA-induced expression of nuclear factor erythroid 2-related factor 2 (Nrf2). The functional significance of squalane activities was found in a model of wound healing in HDFs. Squalane at the studied concentrations stimulated fibroblast migration, facilitating the repair process following exposure of the cells to UVA radiation. These results demonstrate the ability of squalane to counteract UVA-induced cell damage and suggest its potential to support skin regeneration, highlighting its application in anti-aging, post-sun repair, and regenerative care formulations. Full article

(This article belongs to the Special Issue Analytical Insights into Bioactive Compounds in Pharmaceutical Formulations)

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16 pages, 1805 KiB

Open AccessArticle

Diversity of Molecular–Network Conformations in the Over-Stoichiometric Arsenoselenides Covering a Full Thioarsenides Row As₄Se_n (0 ≤ n ≤ 6)

by Oleh Shpotyuk, Malgorzata Hyla, Zdenka Lukáčová Bujňáková, Yaroslav Shpotyuk and Vitaliy Boyko

Molecules 2025, 30(9), 1963; https://doi.org/10.3390/molecules30091963 - 29 Apr 2025

Abstract

Molecular network conformations in the over-stoichiometric arsenoselenides of canonical As_xSe_100−x system (40 ≤ x ≤ 100) covering a full row of thioarsenide-type As₄Se_n entities (0 ≤ n ≤ 6) are analyzed with ab initio quantum-chemical modeling employing [...] Read more.

Molecular network conformations in the over-stoichiometric arsenoselenides of canonical As_xSe_100−x system (40 ≤ x ≤ 100) covering a full row of thioarsenide-type As₄Se_n entities (0 ≤ n ≤ 6) are analyzed with ab initio quantum-chemical modeling employing cluster-simulation code CINCA. Native (melt-quenching-derived) and nanostructurization-driven (activated by nanomilling) polymorphic and polyamorphic transitions initiated by decomposition of the thioarsenide-type As₄Se_n cage molecules and incorporation of their remnants into a newly polymerized arsenoselenide network are identified on the developed map of molecular network clustering in a binary As-Se system. Within this map, compositional counter lines corresponding to preferential molecular or network-forming tendencies in the examined arsenoselenides are determined, explaining that network-crystalline conformations prevail in the boundary compositions corresponding to n = 6 and n = 0, while molecular-crystalline ones dominate inside the rows corresponding to n = 4 and n = 3. A set of primary and secondary equilibrium lines is introduced in the developed clustering map to account for inter-phase equilibria between the most favorable (regular) and competitive (irregular) thioarsenide phases. Straightforward interpretation of decomposition reactions accompanying induced crystallization and amorphization (reamorphization) in the arsenoselenides is achieved, employing disproportionality analysis of thioarsenide-type molecular network conformations within the reconstructed clustering map. The preference of network clustering at the boundaries of the As₄Se_n row (at n = 6 and n = 0) disturbs inter-phase equilibria inside this row, leading to unexpected anomalies, such as absence of stable tetra-arsenic triselenide As₄Se₅ molecular-crystalline species; polyamorphism in mechanoactivated As₄Se_n alloys (2 ≤ n ≤ 6); breakdown in the glass-forming ability of melt-quenching-derived arsenoselenides in the vicinity of tetra-arsenic biselenide As₄Se₂ composition; plastically and normally crystalline polymorphism in tetra-arsenic triselenide As₄Se₃-based thioarsenides, and so on. Full article

(This article belongs to the Special Issue Exclusive Feature Papers in Physical Chemistry, 3nd Edition)

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16 pages, 3791 KiB

Open AccessArticle

Removal of Butyl Mercaptan from Gas Streams by Reactive Adsorption

by Mia Sanda, Ion Onuțu, Cristina Maria Dușescu-Vasile, Gabriel Vasilievici, Dorin Bomboș, Marian Băjan and Gheorghe Brănoiu

Molecules 2025, 30(9), 1962; https://doi.org/10.3390/molecules30091962 - 28 Apr 2025

Abstract

1-butanethiol, a volatile mercaptan that is harmful and has a persistent odor, was adsorbed from a gaseous stream onto granulated activated carbon (AC) that was doped with Cu, Fe, and Zn oxides. The adsorbents were prepared by precipitating salts of the respective metals [...] Read more.

1-butanethiol, a volatile mercaptan that is harmful and has a persistent odor, was adsorbed from a gaseous stream onto granulated activated carbon (AC) that was doped with Cu, Fe, and Zn oxides. The adsorbents were prepared by precipitating salts of the respective metals using an ammonia solution, along with the inclusion of an anti-caking agent known as Pluronic-123. Characterization of the three prepared adsorbents was conducted using electron microscopy (SEM), textural analysis, thermogravimetric analysis, FTIR, and XRD. The study’s results indicate that the adsorbents exhibit different textural characteristics and variations in the size and shape of the metal oxide clusters deposited on the activated carbon. These differences also led to variations in the adsorption capacity for 1-butanethiol among the three adsorbents. Full article

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15 pages, 3839 KiB

Open AccessArticle

Therapeutic Potential of Ficus benjamina: Phytochemical Identification and Investigation of Antimicrobial, Anticancer, Pro-Wound-Healing, and Anti-Inflammatory Properties

by Arik Dahan, Ludmila Yarmolinsky, Arie Budovsky, Boris Khalfin and Shimon Ben-Shabat

Molecules 2025, 30(9), 1961; https://doi.org/10.3390/molecules30091961 - 28 Apr 2025

Abstract

Ficus benjamina is a common park tree, with previous reports of some medicinal properties. In this work, we identified and explored phytochemicals from F. benjamina for potential antimicrobial, pro-wound-healing, anti-inflammatory, and effect on cancer cell lines’ proliferation, both experimentally and bioinformatically. Gas chromatography/mass [...] Read more.

Ficus benjamina is a common park tree, with previous reports of some medicinal properties. In this work, we identified and explored phytochemicals from F. benjamina for potential antimicrobial, pro-wound-healing, anti-inflammatory, and effect on cancer cell lines’ proliferation, both experimentally and bioinformatically. Gas chromatography/mass spectrometry (GC/MS) analysis was performed to identify the volatile compounds. The nonvolatile active components of the extract were identified by HPLC and LC-ESI-MS. We found that some drug-resistant microorganisms (Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Serratia marcescens, and Salmonella enteritidis) were inhibited by the extract, the 80% fraction, and all the identified flavonoids except quercetin 3-O-rutinoside. Furthermore, the extract and above-mentioned compound also inhibited the growth of biofilm-producing bacterium. The extract and 80% fraction were very potent (p < 0.001) at inducing death of MCF7 and U87 cancer cell cultures and were more effective in that than the chemotherapeutic agent doxorubicin which served as a positive control. Additionally, the extract of F. benjamina, the 80% fraction, and selected phytochemicals had pronounced pro-wound-healing properties. Finally, the extracts, the 80% fraction, caffeic acid, kaempferol 3-O-rutinoside, and kaempferol 3-O-robinobioside significantly inhibited the secretion of pro-inflammatory cytokines, IL-6 and IL-8 (p < 0.001). In conclusion, this comprehensive research revealed convincing and promising indications of significant therapeutic potential of a F. benjamina extract and its active phytochemicals. Full article

(This article belongs to the Special Issue Back to Nature: Pharmacological Activities of Phytochemicals Isolated from Medicinal Plants)

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Molecules, Volume 30, Issue 9 (May-1 2025) – 129 articles

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