Molecules

22 pages, 1986 KiB

Open AccessReview

AI/Machine Learning and Sol-Gel Derived Hybrid Materials: A Winning Coupling

by Aurelio Bifulco and Giulio Malucelli

Molecules 2025, 30(14), 3043; https://doi.org/10.3390/molecules30143043 (registering DOI) - 20 Jul 2025

Experimental research in the field of science and technology of polymeric materials and their hybrid organic-inorganic systems has been and will continue to be based on the execution of tests to establish robust structure-morphology-property-processing correlations. Although absolutely necessary, these tests are often time-consuming [...] Read more.

Experimental research in the field of science and technology of polymeric materials and their hybrid organic-inorganic systems has been and will continue to be based on the execution of tests to establish robust structure-morphology-property-processing correlations. Although absolutely necessary, these tests are often time-consuming and require specific efforts; sometimes, they must be repeated to achieve a certain reproducibility and reliability. In this context, the introduction of methods like the Design of Experiments (DoEs) has made it possible to drastically reduce the number of experimental tests required for a complete characterization of a material system. However, this does not seem enough. Indeed, further improvements are being observed thanks to the introduction of a very recent approach based on the use of artificial intelligence (AI) through the exploitation of a “machine learning (ML)” strategy: this way, it is possible to “teach” AI how to use literature data already available (and even incomplete) for material systems similar to the one being explored to predict key parameters of this latter, minimizing the error while maximizing the reliability. This work aims to provide an overview of the current, new (and up-to-date) use of AI/ML strategies in the field of sol-gel-derived hybrid materials. Full article

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

► Show Figures

Figure 1

11 pages, 1808 KiB

Open AccessArticle

CdZnS Nanowire Decorated with Graphene for Efficient Photocatalytic Hydrogen Evolution

by Zemeng Wang, Yunsheng Shen, Qingsheng Liu, Tao Deng, Kangqiang Lu and Zhaoguo Hong

Molecules 2025, 30(14), 3042; https://doi.org/10.3390/molecules30143042 (registering DOI) - 20 Jul 2025

Abstract

Harnessing abundant and renewable solar energy for photocatalytic hydrogen production is a highly promising approach to sustainable energy generation. To realize the practical implementation of such systems, the development of photocatalysts that simultaneously exhibit high activity, cost-effectiveness, and long-term stability is critically important. [...] Read more.

Harnessing abundant and renewable solar energy for photocatalytic hydrogen production is a highly promising approach to sustainable energy generation. To realize the practical implementation of such systems, the development of photocatalysts that simultaneously exhibit high activity, cost-effectiveness, and long-term stability is critically important. In this study, a Cd_0.8Zn_0.2S nanowire photocatalytic system decorated with graphene (GR) was prepared by a simple hydrothermal method. The introduction of graphene increased the reaction active area of Cd_0.8Zn_0.2S, promoted the separation of photogenerated charge carriers in the semiconductor, and improved the photocatalytic performance of the Cd₀.₈Zn₀.₂S semiconductor. The results showed that Cd_0.8Zn_0.2S loaded with 5% graphene exhibited the best photocatalytic activity, with a hydrogen production rate of 1063.4 µmol·g⁻¹·h⁻¹. Characterization data revealed that the graphene cocatalyst significantly enhances electron transfer kinetics in Cd₀.₈Zn₀.₂S, thereby improving the separation efficiency of photogenerated charge carriers. This study demonstrates a rational strategy for designing high-performance, low-cost composite photocatalysts using earth-abundant cocatalysts, advancing sustainable hydrogen production. Full article

(This article belongs to the Section Photochemistry)

► Show Figures

Figure 1

27 pages, 2644 KiB

Open AccessArticle

Nutraceutical Potential of Sideroxylon cinereum, an Endemic Mauritian Fruit of the Sapotaceae Family, Through the Elucidation of Its Phytochemical Composition and Antioxidant Activity

by Cheetra Bhajan, Joyce Govinden Soulange, Vijayanti Mala Ranghoo-Sanmukhiya, Remigiusz Olędzki, Daniel Ociński, Irena Jacukowicz-Sobala, Adam Zając, Melanie-Jayne R. Howes and Joanna Harasym

Molecules 2025, 30(14), 3041; https://doi.org/10.3390/molecules30143041 (registering DOI) - 20 Jul 2025

Abstract

Sideroxylon cinereum, an endemic Mauritian fruit, was investigated through comprehensive chemical analyses of solvent extracts from its pulp and seed. Dried fruit materials were subjected to maceration using water and organic solvents including methanol, ethanol, propanol, and acetone to obtain extracts of [...] Read more.

Sideroxylon cinereum, an endemic Mauritian fruit, was investigated through comprehensive chemical analyses of solvent extracts from its pulp and seed. Dried fruit materials were subjected to maceration using water and organic solvents including methanol, ethanol, propanol, and acetone to obtain extracts of varying polarity. Preliminary phytochemical screening revealed the presence of several bioactive compounds, with pulp extracts generally richer in phytochemicals than seed extracts. UV-Vis and FTIR analyses confirmed key organic constituents, including sulfoxides in seeds. HPLC quantification showed notable citric acid content in the pulp (15.63 mg/g dry weight). Antioxidant assays indicated that organic solvent extracts of the pulp had superior free radical scavenging activity, while the seed’s aqueous extract exhibited the highest ferric reducing power. GC–MS profiling identified a diverse bioactive profile rich in terpenes, notably lanosterol acetate (>45% in both pulp and seeds). It is important to note that these findings are based on solvent extracts, which may differ from the phytochemical composition of the whole fruit as typically consumed. Among the extracts, aqueous fractions are likely the most relevant to dietary intake. Overall, the extracts of Sideroxylon cinereum pulp and seed show potential as sources of bioactive compounds for functional product development. Full article

(This article belongs to the Special Issue Plant-Based Food Science: Chemical Composition and Biological Activity)

► Show Figures

Figure 1

15 pages, 2325 KiB

Open AccessArticle

Research on Quantitative Analysis Method of Infrared Spectroscopy for Coal Mine Gases

by Feng Zhang, Yuchen Zhu, Lin Li, Suping Zhao, Xiaoyan Zhang and Chaobo Chen

Molecules 2025, 30(14), 3040; https://doi.org/10.3390/molecules30143040 (registering DOI) - 20 Jul 2025

Abstract

Accurate and reliable detection of coal mine gases is the key to ensuring the safe service of coal mine production. Fourier Transform Infrared (FTIR) spectroscopy, due to its high sensitivity, non-destructive nature, and potential for online monitoring, has emerged as a key technique [...] Read more.

Accurate and reliable detection of coal mine gases is the key to ensuring the safe service of coal mine production. Fourier Transform Infrared (FTIR) spectroscopy, due to its high sensitivity, non-destructive nature, and potential for online monitoring, has emerged as a key technique in gas detection. However, the complex underground environment often causes baseline drift in IR spectra. Furthermore, the variety of gas species and uneven distribution of concentrations make it difficult to achieve precise and reliable online analysis using existing quantitative methods. This paper aims to perform a quantitative analysis of coal mine gases by FTIR. It utilized the adaptive smoothness parameter penalized least squares method to correct the drifted spectra. Subsequently, based on the infrared spectral distribution characteristics of coal mine gases, they could be classified into gases with mutually distinct absorption peaks and gases with overlapping absorption peaks. For gases with distinct absorption peaks, three spectral lines, including the absorption peak and its adjacent troughs, were selected for quantitative analysis. Spline fitting, polynomial fitting, and other curve fitting methods are used to establish a functional relationship between characteristic parameters and gas concentration. For gases with overlapping absorption peaks, a wavelength selection method bassed on the impact values of variables and population analysis was applied to select variables from the spectral data. The selected variables were then used as input features for building a model with a backpropagation (BP) neural network. Finally, the proposed method was validated using standard gases. Experimental results show detection limits of 0.5 ppm for CH₄, 1 ppm for C₂H₆, 0.5 ppm for C₃H₈, 0.5 ppm for n-C₄H₁₀, 0.5 ppm for i-C₄H₁₀, 0.5 ppm for C₂H₄, 0.2 ppm for C₂H₂, 0.5 ppm for C₃H₆, 1 ppm for CO, 0.5 ppm for CO₂, and 0.1 ppm for SF₆, with quantification limits below 10 ppm for all gases. Experimental results show that the absolute error is less than 0.3% of the full scale (F.S.) and the relative error is within 10%. These results demonstrate that the proposed infrared spectral quantitative analysis method can effectively analyze mine gases and achieve good predictive performance. Full article

► Show Figures

Figure 1

12 pages, 878 KiB

Open AccessArticle

Ustisorbicillinols G and H, Two New Antibacterial Sorbicillinoids from the Albino Strain LN02 of Rice False Smut Fungus Villosiclava virens

by Xuwen Hou, Mengyao Xue, Gan Gu, Dan Xu, Daowan Lai and Ligang Zhou

Molecules 2025, 30(14), 3039; https://doi.org/10.3390/molecules30143039 (registering DOI) - 20 Jul 2025

Abstract

Villosiclava virens (anamorph: Ustilaginoidea virens), the causal fungal pathogen of rice false smut, has been found to produce various secondary metabolites. The albino strain LN02 is a natural albino phenotype mutant of V. virens due to its inability to produce ustilaginoidins. The [...] Read more.

Villosiclava virens (anamorph: Ustilaginoidea virens), the causal fungal pathogen of rice false smut, has been found to produce various secondary metabolites. The albino strain LN02 is a natural albino phenotype mutant of V. virens due to its inability to produce ustilaginoidins. The fermentation of V. virens LN02 was performed in solid rice medium to obtain fungal cultures, which were chemically investigated. After removing the known metabolites, two new dimeric sorbicillinoids, namely ustisorbicillinols G (1) and H (2), were isolated from the ethyl acetate extract. Their structures were elucidated using spectroscopic data analyses and quantum chemical calculations. Compounds 1 and 2 displayed antibacterial activity towards Ralstonia solanacearum, Agrobacterium tumefaciens and Bacillus subtilis, with median inhibitory concentration (IC₅₀) values of 19.76–25.43 μg/mL for 1 and 25.35–45.48 μg/mL for 2. The discovery of new sorbicillinoids will increase the diversity of the secondary metabolites of V. virens and provide candidates for the creation of new antimicrobials as well. Full article

(This article belongs to the Special Issue Novel Antimicrobial Molecules Derived from Natural Sources)

► Show Figures

Figure 1

17 pages, 4184 KiB

Open AccessReview

Molecular Modification Strategies for Enhancing CO₂ Electroreduction

by Yali Wang, Leibing Chen, Guoying Li, Jing Mei, Feng Zhang, Jiaxing Lu and Huan Wang

Molecules 2025, 30(14), 3038; https://doi.org/10.3390/molecules30143038 (registering DOI) - 20 Jul 2025

Abstract

Electrocatalytic CO₂ reduction reaction (CO₂RR) is a crucial technology for achieving carbon cycling and renewable energy conversion, yet it faces challenges such as complex reaction pathways, competition for intermediate adsorption, and low product selectivity. In recent years, molecular modification has [...] Read more.

Electrocatalytic CO₂ reduction reaction (CO₂RR) is a crucial technology for achieving carbon cycling and renewable energy conversion, yet it faces challenges such as complex reaction pathways, competition for intermediate adsorption, and low product selectivity. In recent years, molecular modification has emerged as a promising strategy. By adjusting the surface properties of catalysts, molecular modification alters the electronic structure, steric hindrance, promotes the adsorption of reactants, stabilizes intermediates, modifies the hydrophilic–hydrophobic environment, and regulates pH, thereby significantly enhancing the conversion efficiency and selectivity of CO₂RR. This paper systematically reviews the modification strategies and mechanisms of molecularly modified materials in CO₂RR. By summarizing and analyzing the existing literature, this review provides new perspectives and insights for future research on molecularly modified materials in electrocatalytic CO₂ reduction. Full article

(This article belongs to the Special Issue Functional Materials for Small Molecule Electrocatalysis)

► Show Figures

Figure 1

28 pages, 4509 KiB

Open AccessArticle

Activated Biocarbons Based on Salvia officinalis L. Processing Residue as Adsorbents of Pollutants from Drinking Water

by Joanna Koczenasz, Piotr Nowicki, Karina Tokarska and Małgorzata Wiśniewska

Molecules 2025, 30(14), 3037; https://doi.org/10.3390/molecules30143037 (registering DOI) - 19 Jul 2025

Abstract

This study presents research on the production of activated biocarbons derived from herbal waste. Sage stems were chemically activated with two activating agents of different chemical natures—H₃PO₄ and K₂CO₃—and subjected to two thermal treatment methods: conventional [...] Read more.

This study presents research on the production of activated biocarbons derived from herbal waste. Sage stems were chemically activated with two activating agents of different chemical natures—H₃PO₄ and K₂CO₃—and subjected to two thermal treatment methods: conventional and microwave heating. The effect of the activating agent type and heating method on the basic physicochemical properties of the resulting activated biocarbons was investigated. These properties included surface morphology, elemental composition, ash content, pH of aqueous extracts, the content and nature of surface functional groups, points of zero charge, and isoelectric points, as well as the type of porous structure formed. In addition, the potential of the prepared carbonaceous materials as adsorbents of model organic (represented by Triton X-100 and methylene blue) and inorganic (represented by iodine) pollutants was assessed. The influence of the initial adsorbate concentration (5–150 (dye) and 10–800 mg/dm³ (surfactant)), temperature (20–40 °C), and pH (2–10) of the system on the efficiency of contaminant removal from aqueous solutions was evaluated. The adsorption kinetics were also investigated to better understand the rate and mechanism of contaminant uptake by the prepared activated biocarbons. The results showed that materials activated with orthophosphoric acid exhibited a significantly higher sorption capacity for all tested adsorbates compared to their potassium carbonate-activated counterparts. Microwave heating was found to be more effective in promoting the formation of a well-developed specific surface area (471–1151 m²/g) and porous structure (mean pore size 2.17–3.84 nm), which directly enhanced the sorption capacity of both organic and inorganic contaminants. The maximum adsorption capacities for iodine, methylene blue, and Triton X-100 reached the levels of 927.0, 298.4, and 644.3 mg/g, respectively, on the surface of the H₃PO₄-activated sample obtained by microwave heating. It was confirmed that the heating method used during the activation step plays a key role in determining the physicochemical properties and sorption efficiency of activated biocarbons. Full article

(This article belongs to the Special Issue Innovative Approaches to Sustainable Wastewater Treatment—Recent Developments in Hazardous Pollutants Removal)

► Show Figures

Figure 1

19 pages, 787 KiB

Open AccessArticle

Gluten Functionality Modification: The Effect of Enzymes and Ultrasound on the Structure of the Gliadin–Glutenin Complex and Gelling Properties

by Daiva Zadeike, Renata Zvirdauskiene and Loreta Basinskiene

Molecules 2025, 30(14), 3036; https://doi.org/10.3390/molecules30143036 (registering DOI) - 19 Jul 2025

Abstract

The broader application of gluten in both the food and non-food industries is limited by its lack of functional properties, such as solubility, foaming ability, and rheological characteristics. This study aimed to evaluate the physicochemical properties of proteins in various gluten products and [...] Read more.

The broader application of gluten in both the food and non-food industries is limited by its lack of functional properties, such as solubility, foaming ability, and rheological characteristics. This study aimed to evaluate the physicochemical properties of proteins in various gluten products and to investigate the effects of enzymatic hydrolysis and ultrasound (US) treatment on wheat flour gluten yield, gliadin–glutenin complex structure, and gelation properties. The gelation properties of wheat gluten (GL)/pea protein (PP) treated with US and transglutaminase (TG) were studied. The results demonstrated that the ratio of low- to high-molecular-weight components in gliadins and glutenins significantly influenced the quality of commercial gluten products. A 90 min treatment of wheat flour with 24 TGU/100 g increased the yield of high-quality gluten by 32% while reducing the gliadin content by up to 6-fold. Additionally, a 30 min US treatment of 18–20% pure gluten suspensions yielded a sufficiently strong gel. The addition of PP isolate (80% protein) improved the texture of gluten gels, with the best results observed at a GL:PP ratio of 1:2. The application of TG increased the hardness, consistency, and viscosity of GL-PP gels by an average of 5.7 times while reducing stickiness. The combined TG and US treatments, along with the addition of PP, notably increased the levels of lysine, isoleucine, and tryptophan, thereby enhancing both the nutritional quality and amino acid balance of the final product. Full article

(This article belongs to the Special Issue Nutritional Properties, Sensory Profile and Bioactive Components of Food, 2nd Edition)

► Show Figures

Figure 1

23 pages, 3187 KiB

Open AccessArticle

Elastocaloric Performance of Natural Rubber: The Role of Nanoclay Addition

by Marica Bianchi, Luca Fambri, Mauro Bortolotti, Alessandro Pegoretti and Andrea Dorigato

Molecules 2025, 30(14), 3035; https://doi.org/10.3390/molecules30143035 (registering DOI) - 19 Jul 2025

Abstract

This work investigates the effect of nanoclay addition—specifically natural montmorillonite (MMT) and organo-modified montmorillonite (O-MMT)—on the elastocaloric performance of natural rubber (NR), a promising material for solid-state cooling due to its non-toxicity, low cost, and ability to exhibit large adiabatic temperature changes under [...] Read more.

This work investigates the effect of nanoclay addition—specifically natural montmorillonite (MMT) and organo-modified montmorillonite (O-MMT)—on the elastocaloric performance of natural rubber (NR), a promising material for solid-state cooling due to its non-toxicity, low cost, and ability to exhibit large adiabatic temperature changes under moderate stress (~a few MPa). Despite these advantages, the cooling efficiency of NR remains lower than that of conventional vapor-compression systems. Therefore, improving the cooling capacity of NR is essential for the development of solid-state cooling technologies competitive with existing ones. To address this, two series of NR-based nanocomposites, containing 1, 3, and 5 phr nanofiller, were prepared by melt compounding and hot pressing and characterized in terms of morphology, thermal, mechanical, and elastocaloric properties. The results highlighted that the better dispersion of the organoclays within the rubber matrix promoted not only a better mechanical behavior (in terms of stiffness and strength), but also a significantly enhanced cooling performance compared to MMT nanofilled systems. Moreover, NR/O-MMT samples demonstrated up to a ~45% increase in heat extracted per refrigeration cycle compared to the unfilled NR, with a coefficient of performance (COP) up to 3, approaching the COP of conventional vapor-compression systems, typically ranging between 3 and 6. The heat extracted per refrigeration cycle of NR/O-MMT systems resulted in approx. 16 J/cm³, higher with respect to the values reported in the literature for NR-based systems (ranging between 5 and 12 J/cm³). These findings emphasize the potential of organoclays in enhancing the refrigeration potential of NR for novel state cooling applications. Full article

(This article belongs to the Section Materials Chemistry)

► Show Figures

Figure 1

31 pages, 4316 KiB

Open AccessReview

Polymer-Based Mass Cytometry Reagents: Synthesis and Biomedical Applications

by Yin-Feng Wang, Wenying Wu and Ya-Hui Ge

Molecules 2025, 30(14), 3034; https://doi.org/10.3390/molecules30143034 (registering DOI) - 19 Jul 2025

Abstract

Mass cytometry has promoted the development of single-cell analysis by enabling the highly multiplexed detection of cellular markers using metal-tagged antibodies or cells. Polymer-based mass cytometry reagents have played a critical role in this technique due to their structural versatility, high metal-loading capacity, [...] Read more.

Mass cytometry has promoted the development of single-cell analysis by enabling the highly multiplexed detection of cellular markers using metal-tagged antibodies or cells. Polymer-based mass cytometry reagents have played a critical role in this technique due to their structural versatility, high metal-loading capacity, and sensitivity. This review comprehensively examines the advances in polymer-based reagents for mass cytometry, focusing on their design principles, synthetic strategies, and biomedical applications. We systematically analyze three key categories: metal-chelating polymers with macrocyclic/acyclic chelators developed through controlled polymerization techniques, polymeric particles including encoded microspheres and semiconducting polymer dots, and emerging metal–organic frameworks with high metal-loading capacities. The discussion highlights how these engineered materials overcome spectral limitations of conventional flow cytometry while addressing current challenges in sensitivity, and multiplexing capacity. Finally, we outline current challenges and future research directions for developing polymer probes in single-cell mass cytometry. Full article

(This article belongs to the Special Issue Novel Synthetic Macrocycles: Synthesis, Structures, Properties and Applications)

20 pages, 3296 KiB

Open AccessArticle

South Tyrol (Italy) Pastinaca sativa L. subsp. sativa Essential Oil: GC-MS Composition, Antimicrobial, Anti-Biofilm, and Antioxidant Properties

by Daniela Di Girolamo, Natale Badalamenti, Giusy Castagliuolo, Vincenzo Ilardi, Mario Varcamonti, Maurizio Bruno and Anna Zanfardino

Molecules 2025, 30(14), 3033; https://doi.org/10.3390/molecules30143033 (registering DOI) - 19 Jul 2025

Abstract

Pastinaca L. is a small genus belonging to the Apiaceae family, traditionally used for both nutritional and medicinal purposes. Pastinaca sativa L. subsp. sativa is a biennial plant widely distributed in Europe and Asia, with recognized ethnopharmacological relevance. In this study, the essential [...] Read more.

Pastinaca L. is a small genus belonging to the Apiaceae family, traditionally used for both nutritional and medicinal purposes. Pastinaca sativa L. subsp. sativa is a biennial plant widely distributed in Europe and Asia, with recognized ethnopharmacological relevance. In this study, the essential oil (EO) obtained from the aerial parts of P. sativa subsp. sativa, collected in Alto Adige (Italy)—a previously unstudied accession—was analyzed by GC-MS, and the volatile profile has been compared with that of EOs previously studied in Bulgaria and Serbia. The EO was found to be rich in octyl acetate (38.7%) and octyl butanoate (26.7%), confirming that this species biosynthesizes these natural esters. The EO and its main constituents were tested to evaluate their antimicrobial properties. Furthermore, their biological potential was evaluated through antimicrobial, antibiofilm and antioxidant assays. This research work, in addition to evaluating possible chemotaxonomic differences at the geographical level of EOs of Pastinaca sativa subsp. sativa, has been extended to the determination of the biological properties of this accession never investigated before, with the aim of acquiring a broader vision of biofilm and antibacterial properties. Full article

(This article belongs to the Special Issue Bioactive Compounds from Foods for Health Benefits)

20 pages, 1092 KiB

Open AccessArticle

Design and Synthesis of Boronic Chalcones with Dual Anticancer and Anti-Inflammatory Activity

by Juliana Romano Lopes, Freddy Humberto Marin-Dett, Rita Alexandra Machado Silva, Rafael Consolin Chelucci, Lucília Saraiva, Maria Emília Sousa, Leonardo Luiz Gomes Ferreira, Adriano Defini Andricopulo, Paula Aboud Barbugli and Jean Leandro Dos Santos

Molecules 2025, 30(14), 3032; https://doi.org/10.3390/molecules30143032 (registering DOI) - 19 Jul 2025

Abstract

Head and neck cancer (HNC) is a highly aggressive malignancy with limited treatment options and poor prognosis. Inflammation plays a critical role in HNC progression, with elevated levels of pro-inflammatory cytokines such as TNF, IL-6, IL-8, and IL-1β contributing to tumor development. In [...] Read more.

Head and neck cancer (HNC) is a highly aggressive malignancy with limited treatment options and poor prognosis. Inflammation plays a critical role in HNC progression, with elevated levels of pro-inflammatory cytokines such as TNF, IL-6, IL-8, and IL-1β contributing to tumor development. In this study, a novel series of boronic chalcones was designed and synthesized as potential dual-action anticancer and anti-inflammatory agents. The most potent compounds were evaluated for their cytotoxicity against Squamous Cell Carcinoma (SCC-25), and their selectivity index (SI) was determined. Compound 5 emerged as the most promising, displaying cytotoxicity against cancer cells, with IC₅₀ values of 17.9 µM and a favorable SI (>3). Mechanistic studies revealed that its anticancer activity was independent of p53 status, and annexin V/PI staining indicated cell death via necrosis. Interestingly, compound 5 also significantly reduced pro-inflammatory cytokine levels, as TNF and IL-6. Furthermore, drug metabolism and pharmacokinetics (DMPK) studies demonstrated that compound 5 exhibited moderate solubility and high permeability. These findings underscore the crucial role of the boronic acid moiety in enhancing both anticancer and anti-inflammatory properties. Full article

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

► Show Figures

Figure 1

22 pages, 4525 KiB

Open AccessArticle

Comparison of Ultrasound-Microwave-Assisted and Hot Reflux Extractions of Polysaccharides from Alpinia officinarum Hance: Optimization, Characterization, and Antioxidant Activity

by Haibao Tang, Baogang Zhou, Mengge Sun, Yihan Wang, Ran Cheng, Tao Tan and Dongsheng Yang

Molecules 2025, 30(14), 3031; https://doi.org/10.3390/molecules30143031 (registering DOI) - 19 Jul 2025

Abstract

Alpinia officinarum Hance exhibits various bioactivities, with polysaccharides being one of its key bioactive components. However, the relationship between the structural characteristics of these polysaccharides and their bioactivities remains unclear and underexplored. In this study, to optimize the extraction process, a Response Surface [...] Read more.

Alpinia officinarum Hance exhibits various bioactivities, with polysaccharides being one of its key bioactive components. However, the relationship between the structural characteristics of these polysaccharides and their bioactivities remains unclear and underexplored. In this study, to optimize the extraction process, a Response Surface Methodology-based design combined with single-factor experiments was applied to determine the optimal conditions for the ultrasonic-microwave-assisted extraction of polysaccharides from A. officinarum. The primary structural characteristics and antioxidant activities of two polysaccharide fractions, PAOR-1 extracted by ultrasonic-microwave-assisted extraction and PAOR-2 extracted by hot reflux extraction (HRE), were systematically compared. The optimal extraction conditions, including a liquid–solid ratio of 1:50, extraction time of 19 mins, and ultrasonic power of 410 W, yielded a maximum polysaccharide extraction rate of 18.28% ± 2.23%. The extracted polysaccharides were characterized as acidic polysaccharides with a three-dimensional structure. PAOR-1 and PAOR-2 have different monosaccharide compositions, surface morphologies, and thermal stabilities. The antioxidant activity in vitro studies suggest that PAOR-1 may have higher antioxidant activity than PAOR-2 due to its higher content of uronic acids, lower relative molecular mass, and a more closely packed spatial configuration. These findings provide a theoretical basis for the development and utilization of AOR. Full article

(This article belongs to the Collection Advances in Food Chemistry)

► Show Figures

Figure 1

17 pages, 2173 KiB

Open AccessArticle

Unveiling the Solvent Effect: DMSO Interaction with Human Nerve Growth Factor and Its Implications for Drug Discovery

by Francesca Paoletti, Tjaša Goričan, Alberto Cassetta, Jože Grdadolnik, Mykola Toporash, Doriano Lamba, Simona Golič Grdadolnik and Sonia Covaceuszach

Molecules 2025, 30(14), 3030; https://doi.org/10.3390/molecules30143030 (registering DOI) - 19 Jul 2025

Abstract

Background: The Nerve Growth Factor (NGF) is essential for neuronal survival and function and represents a key therapeutic target for pain and inflammation-related disorders, as well as for neurodegenerative diseases. Small-molecule antagonists of human NGF (hNGF) offer advantages over monoclonal antibodies, including oral [...] Read more.

Background: The Nerve Growth Factor (NGF) is essential for neuronal survival and function and represents a key therapeutic target for pain and inflammation-related disorders, as well as for neurodegenerative diseases. Small-molecule antagonists of human NGF (hNGF) offer advantages over monoclonal antibodies, including oral availability and reduced immunogenicity. However, their development is often hindered by solubility challenges, necessitating the use of solvents like dimethyl sulfoxide (DMSO). This study investigates whether DMSO directly interacts with hNGF and affects its receptor-binding properties. Methods: Integrative/hybrid computational and experimental biophysical approaches were used to assess DMSO-NGF interaction by combining machine-learning tools and Nuclear Magnetic Resonance (NMR), Fourier Transform Infrared (FT-IR) spectroscopy, Differential Scanning Fluorimetry (DSF) and Grating-Coupled Interferometry (GCI). These techniques evaluated binding affinity, conformational stability, and receptor-binding dynamics. Results: Our findings demonstrate that DMSO binds hNGF with low affinity in a specific yet non-disruptive manner. Importantly, DMSO does not induce significant conformational changes in hNGF nor affect its interactions with its receptors. Conclusions: These results highlight the importance of considering solvent–protein interactions in drug discovery, as these low-affinity yet specific interactions can affect experimental outcomes and potentially alter the small molecules binding to the target proteins. By characterizing DMSO-NGF interactions, this study provides valuable insights for the development of NGF-targeting small molecules, supporting their potential as effective alternatives to monoclonal antibodies for treating pain, inflammation, and neurodegenerative diseases. Full article

► Show Figures

Graphical abstract

15 pages, 1832 KiB

Open AccessArticle

Integrated Characterization of Phoenix dactylifera L. Fruits and Their Fermented Products: Volatilome Evolution and Quality Parameters

by Eloisa Bagnulo, Gabriele Trevisan, Giulia Strocchi, Andrea Caratti, Giulia Tapparo, Giorgio Felizzato, Chiara Cordero and Erica Liberto

Molecules 2025, 30(14), 3029; https://doi.org/10.3390/molecules30143029 (registering DOI) - 19 Jul 2025

Abstract

Dates (Phoenix dactylifera L.) are nutrient-rich fruits with health-promoting properties and broad applications in the food and beverage industries. This study analyzes the chemical properties and volatile profile of fermented date products—juice, alcoholic derivative, and vinegar—to develop a high-quality vinegar with distinct [...] Read more.

Dates (Phoenix dactylifera L.) are nutrient-rich fruits with health-promoting properties and broad applications in the food and beverage industries. This study analyzes the chemical properties and volatile profile of fermented date products—juice, alcoholic derivative, and vinegar—to develop a high-quality vinegar with distinct sensory traits. Using HS-SPME-GC-MS, about 50 volatile compounds were identified across six major chemical classes. Juice processing significantly increased volatile release, especially fusel alcohols and furanic aldehydes, due to thermal and mechanical disruption. Fermentation further modified the volatilome, with increased esters and acids in alcoholic and vinegar products. Vinegar was characterized by high levels of acetic acid, fatty acids, phenols, and acetoin (855 mg/L), indicating active microbial metabolism. Ethanol and acidity levels met international standards. Total phenolic content rose from juice (138 mg/L) to vinegar (181 mg/L), reflecting microbial enzymatic activity and acid-driven extraction. These results highlight the metabolic complexity, sensory richness, and functional potential of date-derived fermented products while promoting sustainable use of underutilized fruit resources. Full article

(This article belongs to the Special Issue 5th Anniversary of Section Flavours and Fragrances and 30th Anniversary of Molecules)

► Show Figures

Figure 1

15 pages, 631 KiB

Open AccessArticle

Recovery of Natural Pyrazines and Alcohols from Fusel Oils Using an Innovative Extraction Installation

by Waldemar Studziński, Michał Podczarski, Justyna Piechota, Marzena Buziak, Myroslava Yakovenko and Yurii Khokha

Molecules 2025, 30(14), 3028; https://doi.org/10.3390/molecules30143028 - 18 Jul 2025

Abstract

The production of spirits generates significant amounts of waste in the form of fusel oils-previously treated mainly as an environmental problem. This paper presents an innovative installation designed to recover valuable components from this difficult waste. The key achievement is the effective separation [...] Read more.

The production of spirits generates significant amounts of waste in the form of fusel oils-previously treated mainly as an environmental problem. This paper presents an innovative installation designed to recover valuable components from this difficult waste. The key achievement is the effective separation and recovery of pyrazine derivatives-natural aromatic compounds with high utility value in the food, cosmetics and pharmaceutical industries. The designed system allows for the recovery of as much as 98% of pyrazines and isoamyl alcohol and isobutanol fractions with a purity above 96%, which is a significant advance compared to previous disposal methods. The installation was designed to be consistent with the idea of a circular economy, maximizing the use of by-products and minimizing losses. The results of the work indicate that fusel oils, previously perceived as waste, can become a source of valuable secondary raw materials, and the presented solution opens up new possibilities for the sustainable development of the alcohol industry. Full article

22 pages, 1148 KiB

Open AccessReview

Applications and Recent Advances in 3D Bioprinting Sustainable Scaffolding Techniques

by Xianyao Li, Jianyu Ren, Yubo Huang, Li Cheng and Zhengbiao Gu

Molecules 2025, 30(14), 3027; https://doi.org/10.3390/molecules30143027 - 18 Jul 2025

Abstract

In recent years, with the rapid advancement of 3D printing technology, its applications have expanded across numerous fields. Notably, the fabrication of scaffolds using 3D printing has emerged as a major research focus. Researchers are investigating the properties of various printing materials and [...] Read more.

In recent years, with the rapid advancement of 3D printing technology, its applications have expanded across numerous fields. Notably, the fabrication of scaffolds using 3D printing has emerged as a major research focus. Researchers are investigating the properties of various printing materials and tailoring their uses for specific applications. This article reviews the characteristics and applications of different biomaterials printed by 3D technology, such as gelatin, sodium alginate, and starch, highlighting their contributions to the expanding field of 3D-printed biomaterials. Through the comparison in this review, it can be observed that the starch scaffold not only has a lower price but also can be modified to achieve multifunctionality, better meeting the performance requirements in more fields. Full article

► Show Figures

Figure 1

23 pages, 2993 KiB

Open AccessReview

Recent Research Advances in HER2-Positive Breast Cancer Concerning Targeted Therapy Drugs

by Junmin Li, Xue Li, Ruixin Fu, Yakun Fang, Chunmei Zhang, Bingbing Ma, Yanan Ding, Chuanxin Shi and Qingfeng Zhou

Molecules 2025, 30(14), 3026; https://doi.org/10.3390/molecules30143026 - 18 Jul 2025

Abstract

Breast cancer is one of the most common malignant tumors among women, which seriously threatens women’s health. Human epidermal growth factor receptor 2 (HER2)-positive breast cancer, characterized by poor prognosis, is an aggressive phenotype accounting for 15–20% of all kinds of breast cancers. [...] Read more.

Breast cancer is one of the most common malignant tumors among women, which seriously threatens women’s health. Human epidermal growth factor receptor 2 (HER2)-positive breast cancer, characterized by poor prognosis, is an aggressive phenotype accounting for 15–20% of all kinds of breast cancers. Therefore, it has attracted great interest among researchers in discovering targeted therapy drugs countering HER2, and they have been considered as the pivotal therapeutic regimen for HER2-positive breast cancer patients. Nowadays, large progress has been achieved in HER2-targeted drugs, and this review categorizes them into four types according to the drug action mode, including monoclonal antibodies (mAbs), tyrosine kinase inhibitors (TKIs), antibody-drug conjugates (ADCs), and bispecific antibodies (bsAbs). The progress of HER2-targeted drugs reflects the discovery of drug targets, the screening of drug compounds, and the modification of antibodies, which offer diverse medical options and better therapeutic benefits for individual patients. In detail, we focus on the indication, administration, efficacy, strengths, and challenges of HER2-targeted drugs, concerning approved drugs and clinical trials. This review aims to provide significant references for the targeted therapeutic regimen and a more precise treatment strategy for HER2-positive breast cancer. Full article

► Show Figures

Figure 1

20 pages, 2360 KiB

Open AccessArticle

Novel N-Alkyl 3-(3-Benzyloxyquinoxalin-2-yl) Propanamides as Antiproliferative Agents: Design, Synthesis, In Vitro Testing, and In Silico Mechanistic Study

by Samar A. Abubshait

Molecules 2025, 30(14), 3025; https://doi.org/10.3390/molecules30143025 (registering DOI) - 18 Jul 2025

Abstract

A series of eleven new N-alkyl 3-(3-benzyloxyquinoxalin-2-yl) propanamides were prepared based on the azide coupling of 3-(3-benzyloxyquinoxalin-2-yl) propanhydrazide with a variety of primary and secondary amines and the consequent conjunction of a broad spectrum of lipophile and hydrophile characters to a quinoxaline [...] Read more.

A series of eleven new N-alkyl 3-(3-benzyloxyquinoxalin-2-yl) propanamides were prepared based on the azide coupling of 3-(3-benzyloxyquinoxalin-2-yl) propanhydrazide with a variety of primary and secondary amines and the consequent conjunction of a broad spectrum of lipophile and hydrophile characters to a quinoxaline ring system. 3-(3-benzyloxyquinoxalin-2-yl) propanhydrazide was produced in a two-step reaction of methyl 3-(3-oxo-3,4-dihydroquinoxalin-2-yl) propanoate with benzyl chloride followed by the hydrazinolysis of the corresponding ester. The antiproliferative activity of the compounds was tested in various cancer cell lines, including PC-3, Hela, HCT-116, and MCF-7; they showed a wide spectrum of activity for most of the tested compounds. Compound 6k exhibited the highest activity, which was comparable to that of doxorubicin, with IC₅₀ (µM) values of 12.17 ± 0.9, 9.46 ± 0.7, 10.88 ± 0.8, and 6.93 ± 0.4 µM compared to 8.87 ± 0.6, 5.57 ± 0.4, 5.23 ± 0.3, and 4.17 ± 0.2 µM for doxorubicin against Hela, HCT-116, and MCF-7, respectively. The in silico mechanistic study revealed the inhibition of HDAC-6 through the binding of the unique zinc finger ubiquitin-binding domain (HDAC6 Zf-UBD). The docking results showed a specific binding pattern that emphasized the crucial role of the quinoxaline ring and its substituents. The newly developed derivatives were evaluated for antitumor effects against four cancer cell lines PC-3, HeLa, HCT-116, and MCF-7. This research led to the identification of a quinoxaline-based scaffold exhibiting broad-spectrum antiproliferative activity and a distinct mechanism involving binding to HDAC6 Zf-UBD. The findings highlight its potential for further optimization and preclinical studies to support future anticancer drug development. Full article

(This article belongs to the Special Issue Molecular Docking in Drug Discovery, 2nd Edition)

► Show Figures

Figure 1

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