Molecules

17 pages, 5264 KiB

Open AccessArticle

MSC Exosomes Containing Valproic Acid Promote Wound Healing by Modulating Inflammation and Angiogenesis

by Yujie Mu, Xiaona Zhang, Linfeng Zhang, Ruting Luo, Yin Zhang and Min Wang

Molecules 2024, 29(17), 4281; https://doi.org/10.3390/molecules29174281 - 9 Sep 2024

Purpose: Chronic wounds that are difficult to heal pose a major challenge for clinicians and researchers. Currently, common treatment methods focus on isolating the wound from the outside world, relying on the tissue at the wound site to grow and heal unaided. Umbilical [...] Read more.

Purpose: Chronic wounds that are difficult to heal pose a major challenge for clinicians and researchers. Currently, common treatment methods focus on isolating the wound from the outside world, relying on the tissue at the wound site to grow and heal unaided. Umbilical cord mesenchymal stem cell (MSC) exosomes can promote wound healing by enhancing new blood vessel growth at the wound site. Valproic acid (VPA) reduces the inflammatory response and acts on macrophages to accelerate wound closure. In this study, VPA was loaded into umbilical cord MSC exosomes to form a drug carrier exosome (VPA-EXO) with the aim of investigating the effect of VPA-EXO on wound healing. Methods: This study first isolated and obtained umbilical cord MSC exosomes, then added VPA to the exosomes and explored the ability of VPA-EXO to promote the proliferation and migration of human skin fibroblasts (HSFs) and human umbilical vein endothelial cells (HUVECs), as well as the ability to promote the angiogenesis of HUVECs, by using scratch, Transwell, and angiogenesis assays. An in vitro cell model was established and treated with VPA-EXO, and the expression levels of inflammation and pro-angiogenesis-related proteins and genes were examined using Western blot and qRT-PCR. The therapeutic effect of VPA-EXO on promoting wound healing in a whole skin wound model was investigated using image analysis of the wound site, H&E staining, and immunohistochemical staining experiments in a mouse wound model. Results: The in vitro model showed that VPA-EXO effectively promoted the proliferation and migration of human skin fibroblast cells and human umbilical vein endothelial cells; significantly inhibited the expression of MMP-9, IL-1β, IL-8, TNF-α, and PG-E2; and promoted the expression of vascular endothelial growth factors. In the mouse wound model, VPA-EXO reduced inflammation at the wound site, accelerated wound healing, and significantly increased the collagen content of tissue at the wound site. Conclusions: As a complex with dual efficacy in simultaneously promoting tissue regeneration and inhibiting inflammation, VPA-EXO has potential applications in tissue wound healing and vascular regeneration. In future studies, we will further investigate the mechanism of action and application scenarios of drug-loaded exosome complexes in different types of wound healing and vascular regeneration. Full article

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40 pages, 1826 KiB

Open AccessReview

Promising Therapeutic Strategies for Hematologic Malignancies: Innovations and Potential

by Jan Jakub Lica, Bhaskar Pradhan, Kawthar Safi, Joanna Jakóbkiewicz-Banecka and Andrzej Hellmann

Molecules 2024, 29(17), 4280; https://doi.org/10.3390/molecules29174280 - 9 Sep 2024

Abstract

In this review we explore innovative approaches in the treatment of hematologic cancers by combining various therapeutic modalities. We discuss the synergistic potential of combining inhibitors targeting different cellular pathways with immunotherapies, molecular therapies, and hormonal therapies. Examples include combining PI3K inhibitors with [...] Read more.

In this review we explore innovative approaches in the treatment of hematologic cancers by combining various therapeutic modalities. We discuss the synergistic potential of combining inhibitors targeting different cellular pathways with immunotherapies, molecular therapies, and hormonal therapies. Examples include combining PI3K inhibitors with proteasome inhibitors, NF-κB inhibitors with immunotherapy checkpoint inhibitors, and neddylation inhibitors with therapies targeting the tumor microenvironment. Additionally, we discuss the potential use of small molecules and peptide inhibitors in hematologic cancer treatment. These multidimensional therapeutic combinations present promising strategies for enhancing treatment efficacy and overcoming resistance mechanisms. However, further clinical research is required to validate their effectiveness and safety profiles in hematologic cancer patients. Full article

(This article belongs to the Section Medicinal Chemistry)

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14 pages, 2565 KiB

Open AccessArticle

The Role of Indigenous Yeasts in Shaping the Chemical and Sensory Profiles of Wine: Effects of Different Strains and Varieties

by Xin-Ke Zhang, Pei-Tong Liu, Xiao-Wei Zheng, Ze-Fu Li, Jian-Ping Sun, Jia-Shuo Fan, Dong-Qing Ye, De-Mei Li, Hai-Qi Wang, Qing-Quan Yu and Zi-Yuan Ding

Molecules 2024, 29(17), 4279; https://doi.org/10.3390/molecules29174279 - 9 Sep 2024

Abstract

The microbial terroir is an indispensable part of the terroir panorama, and can improve wine quality with special characteristics. In this study, eight autochthonous yeasts (Saccharomyces cerevisiae), selected in Huailai country, China, were trailed in small-scale and pilot fermentations for both [...] Read more.

The microbial terroir is an indispensable part of the terroir panorama, and can improve wine quality with special characteristics. In this study, eight autochthonous yeasts (Saccharomyces cerevisiae), selected in Huailai country, China, were trailed in small-scale and pilot fermentations for both white (Riesling and Sémillon) and red (Cabernet Sauvignon and Syrah) wines and evaluated by GC-MS analysis and the rate-all-that-apply (RATA) method. Compared to commercial yeast strains, the indigenous yeasts were able to produce higher concentrations of ethyl esters and fatty acid ethyl esters, and higher alcohol, resulting in higher odor activity values of fruity, floral attributes. Marked varietal effects were observed in the pilot fermentation, but yeast strains exerted a noticeable impact in modulating wine aroma and sensory profile. Overall, indigenous yeast could produce more preferred aroma compounds and sensory characteristics for both white and red wines, demonstrating the potential for improving wine quality and regional characteristics. Full article

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15 pages, 1706 KiB

Open AccessArticle

The Effect of the Lysine Acetylation Modification of ClpP on the Virulence of Vibrio alginolyticus

by Shi Wang, Yingying Jiang, Weijie Zhang, Yingzhu Wei, Xing Xiao, Zhiqing Wei, Xiaoxin Wen, Yuhang Dong, Jichang Jian, Na Wang and Huanying Pang

Molecules 2024, 29(17), 4278; https://doi.org/10.3390/molecules29174278 - 9 Sep 2024

Abstract

Acetylation modification has become one of the most popular topics in protein post-translational modification (PTM) research and plays an important role in bacterial virulence. A previous study indicated that the virulence-associated caseinolytic protease proteolytic subunit (ClpP) is acetylated at the K165 site in [...] Read more.

Acetylation modification has become one of the most popular topics in protein post-translational modification (PTM) research and plays an important role in bacterial virulence. A previous study indicated that the virulence-associated caseinolytic protease proteolytic subunit (ClpP) is acetylated at the K165 site in Vibrio alginolyticus strain HY9901, but its regulation regarding the virulence of V. alginolyticus is still unknown. We further confirmed that ClpP undergoes lysine acetylation (Kace) modification by immunoprecipitation and Western blot analysis and constructed the complementation strain (C-clpP) and site-directed mutagenesis strains including K165Q and K165R. The K165R strain significantly increased biofilm formation at 36 h of incubation, and K165Q significantly decreased biofilm formation at 24 h of incubation. However, the acetylation modification of ClpP did not affect the extracellular protease (ECPase) activity. In addition, we found that the virulence of K165Q was significantly reduced in zebrafish by in vivo injection. To further study the effect of lysine acetylation on the pathogenicity of V. alginolyticus, GS cells were infected with four strains, namely HY9901, C-clpP, K165Q and K165R. This indicated that the effect of the K165Q strain on cytotoxicity was significantly reduced compared with the wild-type strain, while K165R showed similar levels to the wild-type strain. In summary, the results of this study indicate that the Kace of ClpP is involved in the regulation of the virulence of V. alginolyticus. Full article

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20 pages, 19943 KiB

Open AccessArticle

Polyamine Derived Photosensitizer: A Novel Approach for Photodynamic Therapy of Cancer

by Hao Deng, Ke Xie, Liling Hu, Xiaowen Liu, Qingyun Li, Donghui Xie, Fengyi Xiang, Wei Liu, Weihong Zheng, Shuzhang Xiao, Jun Zheng and Xiao Tan

Molecules 2024, 29(17), 4277; https://doi.org/10.3390/molecules29174277 - 9 Sep 2024

Abstract

Polyamines play a pivotal role in cancer cell proliferation. The excessive polyamine requirement of these malignancies is satisfied through heightened biosynthesis and augmented extracellular uptake via the polyamine transport system (PTS) present on the cell membrane. Meanwhile, photodynamic therapy (PDT) emerges as an [...] Read more.

Polyamines play a pivotal role in cancer cell proliferation. The excessive polyamine requirement of these malignancies is satisfied through heightened biosynthesis and augmented extracellular uptake via the polyamine transport system (PTS) present on the cell membrane. Meanwhile, photodynamic therapy (PDT) emerges as an effective anti-cancer treatment devoid of drug resistance. Recognizing these intricacies, our study devised a novel polyamine-derived photosensitizer (PS) for targeted photodynamic treatment, focusing predominantly on pancreatic cancer cells. We synthesized and evaluated novel spermine-derived fluorescent probes (N2) and PS (N3), exhibiting selectivity towards pancreatic cancer cells via PTS. N3 showed minimal dark toxicity but significant phototoxicity upon irradiation, effectively causing cell death in vitro. A significant reduction in tumor volume was observed post-treatment with no pronounced dark toxicity using the pancreatic cancer CDX mouse model, affirming the therapeutic potential of N3. Overall, our findings introduce a promising new strategy for cancer treatment, highlighting the potential of polyamine-derived PSs in PDT. Full article

(This article belongs to the Special Issue Advances in Fluorescent Probe Technology)

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12 pages, 6100 KiB

Open AccessArticle

Reverse Mode Polymer Stabilized Cholesteric Liquid Crystal Flexible Films with Excellent Bending Resistance

by Ping Yu, Zemin He, Yuzhen Zhao, Wenqi Song and Zongcheng Miao

Molecules 2024, 29(17), 4276; https://doi.org/10.3390/molecules29174276 - 9 Sep 2024

Abstract

The reverse-mode smart windows, which usually fabricated by polymer stabilized liquid crystal (PSLC), are more practical for scenarios where high transparency is a priority for most of the time. However, the polymer stabilized cholesteric liquid crystal (PSCLC) film exhibits poor spacing stability due [...] Read more.

The reverse-mode smart windows, which usually fabricated by polymer stabilized liquid crystal (PSLC), are more practical for scenarios where high transparency is a priority for most of the time. However, the polymer stabilized cholesteric liquid crystal (PSCLC) film exhibits poor spacing stability due to the mobility of CLC molecules during the bending deformation. In this work, a reverse-mode PSCLC flexible film with excellent bending resistance was fabricated by the construction of polymer spacer columns. The effect of the concentration of the polymerizable monomer C6M and chiral dopant R811 on the electro-optical properties and polymer microstructure of the film were studied. The sample B2 containing 3 wt% of C6M and 3 wt% R811 presented the best electro-optical performance. The electrical switch between transparent and opaque state of the flexible PSCLC film after bending not only indicated the excellent electro-optical switching performance, but also demonstrated the outstanding bending resistance of the sample with polymer spacer columns, which makes the PSCLC film containing polymer spacer columns have a great potential to be applied in the field of flexible devices. Full article

(This article belongs to the Section Macromolecular Chemistry)

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23 pages, 42125 KiB

Open AccessArticle

Integration of Transcriptomics and Metabolomics Reveals the Antitumor Mechanism of Protopanaxadiol Triphenylphosphate Derivative in Non-Small-Cell Lung Cancer

by Liu Han, Xingbo Bian, Xiangyu Ma, Ting Ren, Yawei Li, Lijing Huang, Zebo Tang, Liancong Gao, Sheng Chang and Xin Sun

Molecules 2024, 29(17), 4275; https://doi.org/10.3390/molecules29174275 - 9 Sep 2024

Abstract

The objective of this study was to enhance the membrane permeability and anticancer effectiveness of (20S)-protopanaxadiol (PPD) by introducing triphenylphosphonium into the OH group at the C-3 site. This study shows that the anti-proliferation activity of CTPPPPD, with an IC50 value [...] Read more.

The objective of this study was to enhance the membrane permeability and anticancer effectiveness of (20S)-protopanaxadiol (PPD) by introducing triphenylphosphonium into the OH group at the C-3 site. This study shows that the anti-proliferation activity of CTPPPPD, with an IC50 value of 1.65 ± 0.10 μmol/L, was 33-times better than that of PPD (with an IC50 value of 54.56 ± 4.56 μmol/L) and superior to that of cisplatin (with an IC50 value of 1.82 ± 0.25 μmol/L) against A549 cells. Biological examinations suggested that CTPPPPD treatment reduced the growth rate of A549 cells, increased the permeability of cell membranes, and changed the structure of chromosomal DNA in a concentration-dependent manner. Annexin V/PI assay and flow cytometry were employed to detect the effect of CTPPPPD on the apoptosis of A549 cells. The results showed that CTPPPPD could induce the apoptosis of A549 cells, and the apoptosis rate of A549 cells treated with 0, 1.0, 2.0, and 4.0 μM of CTPPPPD for 24 h was 0%, 4.9%, 12.7%, and 31.0%, respectively. The integration of transcriptomics and metabolomics provided a systematic and detailed perspective on the induced antitumor mechanisms. A combined analysis of DEGs and DAMs suggested that they were primarily involved in the central carbon metabolism pathway in cancer, as well as the metabolism of aminoacyl-tRNA biosynthesis, alanine, aspartate, and glutamate. Central carbon metabolism in cancer-related genes, i.e., SLC16A3, FGFR3, LDHA, PGAM1, and SLC2A1, significantly reduced after treatment with CTPPPPD. In particular, the dominant mechanism responsible for total antitumor activity may be attributed to perturbations in the PI3K-AKT, MAPK, and P53 pathways. The findings derived from transcriptomics and metabolomics were empirically confirmed through q-PCR and molecular docking. Further analyses revealed that CTPPPPD could be a promising lead for the development of protopanaxadiol for non-small-cell lung cancer (NSCLC) drugs. Full article

(This article belongs to the Special Issue Anticancer Drug Discovery and Development II)

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18 pages, 10306 KiB

Open AccessArticle

Influence of Solvent Relative Permittivity in Swab Spray Mass Spectrometry

by Thomas Michael Muggli and Stefan Schürch

Molecules 2024, 29(17), 4274; https://doi.org/10.3390/molecules29174274 - 9 Sep 2024

Abstract

The influence of solvent properties on ion generation by swab spray ionization was investigated. The ability of a variety of solvents of different relative permittivity, surface tension, and viscosity to form a stable and reproducible electrospray was examined. It is demonstrated that in [...] Read more.

The influence of solvent properties on ion generation by swab spray ionization was investigated. The ability of a variety of solvents of different relative permittivity, surface tension, and viscosity to form a stable and reproducible electrospray was examined. It is demonstrated that in swab spray ionization, a crucial balance between solvent composition, applied potential, and the solvent flow fed to the swab head must be maintained. The solvent composition was found to significantly affect the shape of the Taylor cone and the emerging cone jet, which eventually have an impact on the resulting ion yield. The results indicate that the relative permittivity of solvents measured under standard conditions is the main factor governing jet shaping, and consequently, the ionization efficacy. Short jets, which are required for maximum ion yield, were observed for solvents with relative permittivity ε_r higher than 25. Solvents exhibiting lower relative permittivity required the addition of 20% to 60% methanol to limit the jet length and to avoid the ineffective dripping pulsation. The observed effects were compared to conventional electrospray ionization and paper spray ionization. Full article

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

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23 pages, 2663 KiB

Open AccessArticle

Synthesis and Anticancer Activity of 3,4-Diaryl-1,2-dihydro- and 1,2,3,4-Tetrahydroquinolines

by Santosh Rajput, Valerio Falasca, Mohan Bhadbhade, David StC Black and Naresh Kumar

Molecules 2024, 29(17), 4273; https://doi.org/10.3390/molecules29174273 - 9 Sep 2024

Abstract

Tetrahydroquinolines are key structures in a variety of natural products with diverse pharmacological utilities and other applications. A series of 3,4-diaryl-5,7-dimethoxy-1,2,3,4-tetrahydroquinolines were synthesized in good yield by reacting 3-aryl-5,7-dimethoxy-2,3-dihydroquinolin-4-ones with different Grignard reagents followed by the dehydration of the intermediate phenolic compounds. Subsequent [...] Read more.

Tetrahydroquinolines are key structures in a variety of natural products with diverse pharmacological utilities and other applications. A series of 3,4-diaryl-5,7-dimethoxy-1,2,3,4-tetrahydroquinolines were synthesized in good yield by reacting 3-aryl-5,7-dimethoxy-2,3-dihydroquinolin-4-ones with different Grignard reagents followed by the dehydration of the intermediate phenolic compounds. Subsequent reduction and deprotection were carried out to achieve the desired tetrahydroquinolone moiety. The lead compound 3c showed low micromolar inhibition of various cancer cell lines. Demethylation under different reaction conditions was also investigated to afford the corresponding monohydroxy analogues. Full article

(This article belongs to the Special Issue Design, Synthesis and Evaluation of Small Molecule Drugs)

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10 pages, 4493 KiB

Open AccessArticle

Hierarchical Nanostructures of Iron Phthalocyanine Nanowires Coated on Nickel Foam as Catalysts for the Oxygen Evolution Reaction

by Xianying Meng, Peng Yu and Mingyi Zhang

Molecules 2024, 29(17), 4272; https://doi.org/10.3390/molecules29174272 - 9 Sep 2024

Abstract

In this paper, iron phthalocyanine nanowires on a nickel foam (FePc@NF) composite catalyst were prepared by a facile solvothermal approach. The catalyst showed good electrochemical oxygen evolution performance. In 1.0 M KOH electrolyte, 289 mV low overpotential and 49.9 mV dec⁻¹ Tafel [...] Read more.

In this paper, iron phthalocyanine nanowires on a nickel foam (FePc@NF) composite catalyst were prepared by a facile solvothermal approach. The catalyst showed good electrochemical oxygen evolution performance. In 1.0 M KOH electrolyte, 289 mV low overpotential and 49.9 mV dec⁻¹ Tafel slope were seen at a current density of 10 mA cm⁻². The excellent electrochemical performance comes from the homogeneous dispersion of phthalocyanine nanostructures on the surface of the nickel foam, which avoids the common agglomeration problem of such catalysts and provides a large number of active sites for the OER reaction, thus improving the catalytic performance of the system. Full article

(This article belongs to the Special Issue Recent Progress in Nanomaterials in Electrochemistry)

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27 pages, 7258 KiB

Open AccessReview

Advances in Electrospun Nanofiber Membranes for Dermatological Applications: A Review

by Yuanyuan Han, Hewei Wei, Qiteng Ding, Chuanbo Ding and Shuai Zhang

Molecules 2024, 29(17), 4271; https://doi.org/10.3390/molecules29174271 - 9 Sep 2024

Abstract

In recent years, a wide variety of high-performance and versatile nanofiber membranes have been successfully created using different electrospinning methods. As vehicles for medication, they have been receiving more attention because of their exceptional antibacterial characteristics and ability to heal wounds, resulting in [...] Read more.

In recent years, a wide variety of high-performance and versatile nanofiber membranes have been successfully created using different electrospinning methods. As vehicles for medication, they have been receiving more attention because of their exceptional antibacterial characteristics and ability to heal wounds, resulting in improved drug delivery and release. This quality makes them an appealing choice for treating various skin conditions like wounds, fungal infections, skin discoloration disorders, dermatitis, and skin cancer. This article offers comprehensive information on the electrospinning procedure, the categorization of nanofiber membranes, and their use in dermatology. Additionally, it delves into successful case studies, showcasing the utilization of nanofiber membranes in the field of skin diseases to promote their substantial advancement. Full article

(This article belongs to the Special Issue Nanocomposites Synthesis, Functionalization and Applications for Medical Purposes)

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21 pages, 4141 KiB

Open AccessArticle

Proposing an Affordable Plasma Device for Polymer Surface Modification and Microbial Inactivation

by William Chiappim, Felipe Vicente de Paula Kodaira, Gisele Fátima Soares de Castro, Diego Morais da Silva, Thayna Fernandes Tavares, Ana Carla de Paula Leite Almeida, Bruno Henrique Silva Leal, Antje Quade, Cristiane Yumi Koga-Ito and Konstantin Georgiev Kostov

Molecules 2024, 29(17), 4270; https://doi.org/10.3390/molecules29174270 - 9 Sep 2024

Abstract

This study proposes an affordable plasma device that utilizes a parallel-plate dielectric barrier discharge geometry with a metallic mesh electrode, featuring a straightforward 3D-printed design. Powered by a high-voltage supply adapted from a cosmetic plasma device, it operates on atmospheric air, eliminating the [...] Read more.

This study proposes an affordable plasma device that utilizes a parallel-plate dielectric barrier discharge geometry with a metallic mesh electrode, featuring a straightforward 3D-printed design. Powered by a high-voltage supply adapted from a cosmetic plasma device, it operates on atmospheric air, eliminating the need for gas flux. Surface modification of polyethylene treated with this device was characterized and showed that the elemental composition after 15 min of plasma treatment decreased the amount of C to ~80 at% due to the insertion of O (~15 at%). Tested against Candida albicans and Staphylococcus aureus, the device achieved a reduction of over 99% in microbial load with exposure times ranging from 1 to 10 min. Simultaneously, the Vero cell viability remained consistently high, namely between 91% and 96% across exposure times. These results highlight this device’s potential for the surface modification of materials and various infection-related applications, boasting affordability and facilitating effective antimicrobial interventions. Full article

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15 pages, 4063 KiB

Open AccessArticle

Efficient Charge Carriers Separation and Transfer Driven by Interface Electric Field in FeS₂@ZnIn₂S₄ Heterojunction Boost Hydrogen Evolution

by Haijun Qiao, Rui Du, Sifan Zhou, Qi Wang, Jingyu Ren, Danjun Wang and Huifeng Li

Molecules 2024, 29(17), 4269; https://doi.org/10.3390/molecules29174269 - 9 Sep 2024

Abstract

Photocatalytic H₂ evolution technology is regarded as a promising and green route for the urgent requirement of efficient H₂ production. At present, low efficiency is a major bottleneck that limits the practical application of photocatalytic H₂ evolution. The construction of [...] Read more.

Photocatalytic H₂ evolution technology is regarded as a promising and green route for the urgent requirement of efficient H₂ production. At present, low efficiency is a major bottleneck that limits the practical application of photocatalytic H₂ evolution. The construction of high-activity photocatalysts is highly crucial for achieving advanced hydrogen generation. Herein, a new S-scheme FeS₂@ZnIn₂S₄ (FeS₂@ZIS) heterostructure as the photocatalyst was developed for enhanced photocatalytic H₂ evolution. Density function theory (DFT) calculation results strongly demonstrated that FeS₂@ZIS generates a giant interface electric field (IEF), thus promoting the separation efficiency of photogenerated charge carriers for efficient visible-light-driven hydrogen evolution. At optimal conditions, the H₂ production rate of the 8%FeS₂@ZIS is 5.3 and 3.6 times higher than that of the pure FeS₂ and ZIS, respectively. The experimental results further indicate that the close contact between FeS₂ and ZIS promotes the formation of the S-scheme heterojunction, where the interfacial charge transfer achieves spatial separation of charge carriers. This further broadens the light absorption range of the FeS₂@ZIS and improves the utilization rate of photogenerated charge carriers. This work thus offers new insights that the FeS₂-based co-catalyst can enrich the research on S-scheme heterojunction photocatalysts and improve the transfer and separation efficiency of photogenerated carriers for photocatalytic hydrogen production. Full article

(This article belongs to the Section Photochemistry)

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19 pages, 2706 KiB

Open AccessArticle

Unraveling the Impacts of Germination on the Volatile and Fatty Acid Profile of Intermediate Wheatgrass (Thinopyrum intermedium) Seeds

by Wellington S. Oliveira, Qianqian Chen, Dana Edleman, George A. Annor and Fernanda F. G. Dias

Molecules 2024, 29(17), 4268; https://doi.org/10.3390/molecules29174268 - 9 Sep 2024

Abstract

Intermediate wheatgrass (IWG) is a promising perennial grain explored for mainstream food applications. This study investigated the effects of different germination temperatures (10, 15, and 20 °C) and durations (2, 4, and 6 days) on IWG’s volatile and fatty acid (FA) profiles. A [...] Read more.

Intermediate wheatgrass (IWG) is a promising perennial grain explored for mainstream food applications. This study investigated the effects of different germination temperatures (10, 15, and 20 °C) and durations (2, 4, and 6 days) on IWG’s volatile and fatty acid (FA) profiles. A method using headspace solid-phase microextraction coupled with gas chromatography–mass spectrometry (HS-SPME-GC-MS) was optimized through response surface design to extract the volatile compounds, achieving ideal extraction conditions at 60 °C for 55 min. Multiple headspace extraction (MHE) was used for volatile compound quantification. Fifty-eight compounds were identified and quantified in IWG flour, mainly alcohols, aldehydes, hydrocarbons, terpenes, esters, organic acids, and ketones. The main FAs found were linoleic acid (C18:2), oleic acid (C18:1), palmitic acid (C16:0), and linolenic acid (C18:3). Principal component analysis showed a direct correlation between volatile oxidation products and FA composition. Germination at 15 °C for 6 days led to a reduced presence of aldehydes and alcohols such as nonanal and 1-pentanol. Therefore, optimized germination was successful in reducing the presence of potential off-odor compounds. This study provides valuable insights into the effects of germination on IWG flour, showing a way for its broader use in food applications. Full article

(This article belongs to the Special Issue Food Flavor: Molecular Decoding, Multimodal Interaction and Perception)

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29 pages, 2813 KiB

Open AccessReview

Advancements in Inorganic Membrane Filtration Coupled with Advanced Oxidation Processes for Wastewater Treatment

by Chaoying Zhang, Rongfang Yuan, Huilun Chen, Beihai Zhou, Zexin Cui and Boyun Zhu

Molecules 2024, 29(17), 4267; https://doi.org/10.3390/molecules29174267 - 9 Sep 2024

Abstract

Membrane filtration is an effective water recycling and purification technology to remove various pollutants in water. Inorganic membrane filtration (IMF) technology has received widespread attention because of its unique high temperature and corrosion resistance. Commonly used inorganic membranes include ceramic membranes and carbon-based [...] Read more.

Membrane filtration is an effective water recycling and purification technology to remove various pollutants in water. Inorganic membrane filtration (IMF) technology has received widespread attention because of its unique high temperature and corrosion resistance. Commonly used inorganic membranes include ceramic membranes and carbon-based membranes. As novel catalytic inorganic membrane processes, IMF coupled with advanced oxidation processes (AOPs), can realize the separation and in situ degradation of pollutants, thus mitigating membrane contamination. In this paper, the types and performance of IMF are discussed. The influencing factors of inorganic membranes in practical wastewater treatment are summarized. The applications, advantages, and disadvantages of the coupled process of IMF and AOPs are summarized and outlined. Finally, the challenges and prospects of IMF and IMF coupled with AOPs are presented, respectively. This contributes to the design and development of coupled systems of membrane filtration with inorganic materials and IMF coupled with AOPs for practical wastewater treatment. Full article

(This article belongs to the Special Issue Recent Research Progress of Novel Ion Adsorbents)

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8 pages, 11091 KiB

Open AccessCommunication

Novel Brønsted Acid Catalyzed C-C Bond Activation and α-Alkylation of Ketones

by Wenjuan Li, Huihang Cheng, Huabo Han, Lu Li, Xinming Liu, Xianxu Chu and Xiaopei Li

Molecules 2024, 29(17), 4266; https://doi.org/10.3390/molecules29174266 - 9 Sep 2024

Abstract

A novel approach for the α-alkylation of ketones was developed using Brønsted acid-catalyzed C-C bond cleavage. Both aromatic and aliphatic ketones reacted smoothly with 2-substituted 1,3-diphenylpropane-1,3-diones to afford α-alkylation products with high yields and with excellent regioselectivity, in which the 1,3-dicarbonyl [...] Read more.

A novel approach for the α-alkylation of ketones was developed using Brønsted acid-catalyzed C-C bond cleavage. Both aromatic and aliphatic ketones reacted smoothly with 2-substituted 1,3-diphenylpropane-1,3-diones to afford α-alkylation products with high yields and with excellent regioselectivity, in which the 1,3-dicarbonyl group acted as a leaving group in the presence of the catalyst TfOH. Mechanism experiments showed that the β-C-C bond cleavage of diketone and the shift of the equilibrium towards the enol formation from ketone are driving forces that induce the desired products. Full article

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1 pages, 165 KiB

Open AccessCorrection

Correction: Thierry et al. Observation of Hyperpositive Non-Linear Effect in Asymmetric Organozinc Alkylation in Presence of N-Pyrrolidinyl Norephedrine. Molecules 2022, 27, 3780

by Thibault Thierry, Yannick Geiger and Stéphane Bellemin-Laponnaz

Molecules 2024, 29(17), 4265; https://doi.org/10.3390/molecules29174265 - 9 Sep 2024

Abstract

The authors wish to make the following correction to their paper [...] Full article

16 pages, 6028 KiB

Open AccessArticle

Fabrication and Application of Tannin Double Quaternary Ammonium Salt/Polyvinyl Alcohol as Efficient Sterilization and Preservation Material for Food Packaging

by Laiqi Li, Wenke Zha, Ximei Huang, Yangyi Gong and Sufang Li

Molecules 2024, 29(17), 4264; https://doi.org/10.3390/molecules29174264 - 9 Sep 2024

Abstract

Food packaging films play a vital role in preserving and protecting food. The focus has gradually shifted to safety and sustainability in the preparation of functional food packaging materials. In this study, a bisquaternary ammonium salt of tannic acid (BQTA) was synthesized, and [...] Read more.

Food packaging films play a vital role in preserving and protecting food. The focus has gradually shifted to safety and sustainability in the preparation of functional food packaging materials. In this study, a bisquaternary ammonium salt of tannic acid (BQTA) was synthesized, and the bioplastics based on BQTA and polyvinyl alcohol (PVA) were created for packaging applications. The impact of BQTA on antibacterial effect, antioxidant capacity, opacity, ultraviolet (UV) protective activity, mechanical strength, thermal stability, and anti-fog of the resultant bioplastics was examined. In vitro antibacterial experiments confirmed that BQTA possesses excellent antimicrobial properties, and only a trace amount addition of BQTA in PVA composite film could inhibit about 100% of Escherichia coli and Staphylococcus aureus. Compared to BQTA/PVA bioplastics with pure PVA, the experiment findings demonstrate that BQTA/PVA bioplastics show strong antioxidant and UV protection action and the performance of fruit preservation. It also revealed a small improvement in thermal stability and tensile strength. The small water contact angle, even at low BQTA concentrations, gave BQTA/PVA bioplastics good anti-fog performance. Based on the findings, bioplastics of BQTA/PVA have the potential to be used to create packaging, and they can be applied as the second (inner) layer of the primary packaging to protect food freshness and nutrition due to their antioxidant activity and biocompatibility. Full article

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27 pages, 3655 KiB

Open AccessArticle

Towards New Delivery Agents for Boron Neutron Capture Therapy: Synthesis and In Vitro Evaluation of a Set of Fluorinated Carbohydrate Derivatives

by Jelena Matović, Juulia Järvinen, Iris K. Sokka, Surachet Imlimthan, Olli Aitio, Mirkka Sarparanta, Jarkko Rautio and Filip S. Ekholm

Molecules 2024, 29(17), 4263; https://doi.org/10.3390/molecules29174263 - 9 Sep 2024

Abstract

Boron Neutron Capture Therapy (BNCT) is a cancer treatment which combines tumor-selective boron delivery agents with thermal neutrons in order to selectively eradicate cancer cells. In this work, we focus on the early-stage development of carbohydrate delivery agents for BNCT. In more detail, [...] Read more.

Boron Neutron Capture Therapy (BNCT) is a cancer treatment which combines tumor-selective boron delivery agents with thermal neutrons in order to selectively eradicate cancer cells. In this work, we focus on the early-stage development of carbohydrate delivery agents for BNCT. In more detail, we expand upon our previous GLUT-targeting approach by synthesizing and evaluating the potential embedded in a representative set of fluorinated carbohydrates bearing a boron cluster. Our findings indicate that these species may have advantages over the boron delivery agents in current clinical use, e.g., significantly improved boron delivery capacity at the cellular level. Simultaneously, the carbohydrate delivery agents were found to bind strongly to plasma proteins, which may be a concern requiring further action before progression to in vivo studies. Altogether, this work brings new insights into factors which need to be accounted for if attempting to develop theranostic agents for BNCT based on carbohydrates in the future. Full article

(This article belongs to the Special Issue Special Issue in Honor of Prof. David Crich’s 65th Birthday for His Outstanding Contributions to Carbohydrate Chemistry)

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21 pages, 17027 KiB

Open AccessArticle

Coconut Shell Carbon Preparation for Rhodamine B Adsorption and Mechanism Study

by Jinrui Yu, Yifan Bian, Rongfeng Wang, Shiping Zhou, Zhongying Wang, Dawei Wang and Huijuan Li

Molecules 2024, 29(17), 4262; https://doi.org/10.3390/molecules29174262 - 9 Sep 2024

Abstract

Phosphoric acid is used as a chemical activator to prepare coconut shell carbon (PCSC), and for investigating rhodamine B (RhB) adsorption performance. The optimal conditions for the preparation of PCSC (calcined temperature, phosphoric acid concentration), and the influence of adsorption conditions (concentration, pH, [...] Read more.

Phosphoric acid is used as a chemical activator to prepare coconut shell carbon (PCSC), and for investigating rhodamine B (RhB) adsorption performance. The optimal conditions for the preparation of PCSC (calcined temperature, phosphoric acid concentration), and the influence of adsorption conditions (concentration, pH, etc.) on RhB and the recovery performance of optimal carbon are investigated. Experimental results show that when the amount of PCSC (600 °C, 2 h) is 0.2 g, the initial RhB concentration is 10 mg/L, pH = 6, and the adsorption time is 30 min, it can have 95.84% RhB adsorption efficiency. Liquid ultraviolet spectroscopy also supports this adsorption performance. Characterization data showed that hydroxyl and ester groups, aromatic structures, and PO₄³⁻ existed on the surface of PCSC, and the amount decreased with increasing calcined temperature. PCSC has a BET (N₂) surface area of 408.59 m²/g and has a micropore distribution, EDS-detected P content is 3.91%. SEM showed that the PCSC formed micropores which could better adsorb RhB. The kinetic and thermodynamic analysis of the adsorption of RhB by PCSC showed that the adsorption process was in accord with quasi-secondary kinetic equations and ΔG^θ was between −1.65 and −18.75 kJ/mol. The adsorption was a physical adsorption and a spontaneous endothermic reaction, and the obtained PCSC sorption isotherms were classified as Langmuir-type. The RhB adsorption mechanism on PCSC includes pore diffusion, hydrogen bonding, and π−π conjugation. The PCSC prepared by H₃PO₄ modification has superior adsorption and recycling performance for RhB, providing a reference for the preparation of other biomass carbon materials for the treatment of dye wastewater. Full article

(This article belongs to the Special Issue Wastewater Treatments Based on Adsorption, Catalysis, Biodegradation, and beyond II)

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15 pages, 3547 KiB

Open AccessArticle

Value-Added Products Derived from Poly(ethylene terephthalate) Glycolysis

by Simona Zahova, Pencho Tuleshkov, Kolio Troev and Violeta Mitova

Molecules 2024, 29(17), 4261; https://doi.org/10.3390/molecules29174261 - 8 Sep 2024

Abstract

Among polymer wastes, poly(ethylene terephthalate) (PET) is the most important commercial thermoplastic polyester. Less than 30% of total PET production is recycled into new products. Therefore, large amounts of waste PET need to be recycled. We describe a feasible approach for the direct [...] Read more.

Among polymer wastes, poly(ethylene terephthalate) (PET) is the most important commercial thermoplastic polyester. Less than 30% of total PET production is recycled into new products. Therefore, large amounts of waste PET need to be recycled. We describe a feasible approach for the direct application of the glycolysis products of PET (GP-PET), without further purification, for the synthesis of value-added products. It was established that GP-PET is valorized via phosphorylation with phenylphosphonic dichloride (PPD), as well as with trimethyl phosphate (TMP). When PPD is used, a condensation reaction takes place with the evolution of hydrogen chloride. During the interaction between GP-PET and TMP, the following reactions take place simultaneously: a transesterification with the participation of the hydroxyl group of GP-PET and the methoxy group of TMP and an exchange reaction between the ester group of GP-PET and the methyl ester group of TMP. The occurrence of the exchange reaction was confirmed by ¹H, ³¹P, ¹³C NMR, and GPC analysis. Thermogravimetric analysis (TGA) revealed that the percentage of a carbon residual (CR) implies the possibility of using the end products as flame retardant (FR) additives, especially for polyurethanes as well as thermal stabilizers of polymer materials or Li-ion cells. Full article

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23 pages, 11108 KiB

Open AccessReview

Radiolabeled Probes from Derivatives of Natural Compounds Used in Nuclear Medicine

by Giuseppe Tesse, Anna Tolomeo, Barbara De Filippis and Letizia Giampietro

Molecules 2024, 29(17), 4260; https://doi.org/10.3390/molecules29174260 - 8 Sep 2024

Abstract

Natural compounds are important precursors for the synthesis of new drugs. The development of novel molecules that are useful for various diseases is the main goal of researchers, especially for the diagnosis and treatment of many diseases. Some pathologies need to be treated [...] Read more.

Natural compounds are important precursors for the synthesis of new drugs. The development of novel molecules that are useful for various diseases is the main goal of researchers, especially for the diagnosis and treatment of many diseases. Some pathologies need to be treated with radiopharmaceuticals, and, for this reason, radiopharmaceuticals that use the radiolabeling of natural derivates molecules are arousing more and more interest. Radiopharmaceuticals can be used for both diagnostic and therapeutic purposes depending on the radionuclide. β⁺- and gamma-emitting radionuclides are used for diagnostic use for PET or SPECT imaging techniques, while α- and β⁻-emitting radionuclides are used for in metabolic radiotherapy. Based on these assumptions, the purpose of this review is to highlight the studies carried out in the last ten years, to search for potentially useful radiopharmaceuticals for nuclear medicine that use molecules of natural origin as lead structures. In this context, the main radiolabeled compounds containing natural products as scaffolds are analyzed, in particular curcumin, stilbene, chalcone, and benzofuran. Studies on structural and chemical modifications are emphasized in order to obtain a collection of potential radiopharmaceuticals that exploit the biological properties of molecules of natural origin. The radionuclides used to label these compounds are ⁶⁸Ga, ⁴⁴Sc, ¹⁸F, ⁶⁴Cu, ^99mTc, and ¹²⁵I for diagnostic imaging. Full article

(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Novel Small Molecules Inhibitors)

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11 pages, 2752 KiB

Open AccessArticle

Determination of Dipicolinic Acid through the Antenna Effect of Eu(III) Coordination Polymer

by Jing Li, Yu Liang, Chun Tian, Hongyan Zou, Lei Zhan, Lijuan Wang, Chengzhi Huang and Chunmei Li

Molecules 2024, 29(17), 4259; https://doi.org/10.3390/molecules29174259 - 8 Sep 2024

Abstract

Bacillus anthracis is a Gram-positive bacterium that can cause acute infection and anthracnose, which is a serious concern for human health. Determining Bacillus anthracis through its spore biomarker dipicolinic acid (DPA) is crucial, and there is a strong need for a method that [...] Read more.

Bacillus anthracis is a Gram-positive bacterium that can cause acute infection and anthracnose, which is a serious concern for human health. Determining Bacillus anthracis through its spore biomarker dipicolinic acid (DPA) is crucial, and there is a strong need for a method that is rapid, sensitive, and selective. Here, we created Eu(III)-coordination polymers (Eu-CPs) with surfaces that have abundant carboxyl and hydroxyl groups. This was achieved by using citric acid and europium nitrate hexahydrate as precursors in a straightforward one-pot hydrothermal process. These Eu-CPs were then successfully utilized for highly sensitive DPA determination. The fluorescence (FL) emission of Eu-CPs, which is typically weak due to the coordination of Eu(III) with water molecules, was significantly enhanced in the presence of DPA. This enhancement is attributed to the competitive binding between DPA’s carboxyl or hydroxyl groups and water molecules. As a result, the absorbed energy of DPA, when excited by 280 nm ultraviolet light, is transferred to Eu-CPs through an antenna effect. This leads to the emission of the characteristic red fluorescence of Eu³⁺ at 618 nm. A strong linear relationship was observed between the enhanced FL intensity and DPA concentration in the range of 0.5–80 μM. This relationship allowed for a limit of detection (LOD) of 15.23 nM. Furthermore, the Eu-CPs we constructed can effectively monitor the release of DPA from Bacillus subtilis spores, thereby further demonstrating the potential significance of this strategy in the monitoring and management of anthrax risk. This highlights the novelty of this approach in practical applications, provides a valuable determination technique for Bacillus anthracis, and offers insights into the development cycle of microorganisms. Full article

(This article belongs to the Special Issue Advances in Coordination Chemistry 2.0)

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19 pages, 3450 KiB

Open AccessArticle

The Content of Volatile Organic Compounds in Calypogeia suecica (Calypogeiaceae, Marchantiophyta) Confirms Genetic Differentiation of This Liverwort Species into Two Groups

by Rafał Wawrzyniak, Wiesław Wasiak, Małgorzata Guzowska, Alina Bączkiewicz and Katarzyna Buczkowska

Molecules 2024, 29(17), 4258; https://doi.org/10.3390/molecules29174258 - 8 Sep 2024

Abstract

Calypogeia is a genus of liverworts in the family Calypogeiaceae. The subject of this study was Calypogeia suecica. Samples of the liverwort Calypogeia suecica were collected from various places in southern Poland. A total of 25 samples were collected in 2021, and [...] Read more.

Calypogeia is a genus of liverworts in the family Calypogeiaceae. The subject of this study was Calypogeia suecica. Samples of the liverwort Calypogeia suecica were collected from various places in southern Poland. A total of 25 samples were collected in 2021, and 25 samples were collected in 2022. Volatile organic compounds (VOCs) from liverworts were analyzed by gas chromatography–mass spectrometry (GC–MS). A total of 107 compounds were detected, of which 38 compounds were identified. The identified compounds were dominated by compounds from the sesquiterpene group (up to 34.77%) and sesquiterpenoids (up to 48.24%). The tested samples of Calypogeia suecica also contained compounds belonging the aromatic classification (up to 5.46%), aliphatic hydrocarbons (up to 1.66%), and small amounts of monoterpenes (up to 0.17%) and monoterpenoids (up to 0.30%). Due to the observed differences in the composition of VOCs, the tested plant material was divided into two groups, in accordance with genetic diversity. Full article

(This article belongs to the Special Issue Study on Extraction and Chemical Constituents of Natural Extracts)

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15 pages, 4956 KiB

Open AccessArticle

Inhibitory Effect of Sorbus aucuparia Extracts on the Fusarium proliferatum and F. culmorum Growth and Mycotoxin Biosynthesis

by Sylwia Ryszczyńska, Natalia Gumulak-Wołoszyn, Monika Urbaniak, Łukasz Stępień, Marcin Bryła, Magdalena Twarużek and Agnieszka Waśkiewicz

Molecules 2024, 29(17), 4257; https://doi.org/10.3390/molecules29174257 - 8 Sep 2024

Abstract

Fungal infections are among the most common diseases of crop plants. Various species of the Fusarium spp. are naturally prevalent and globally cause the qualitative and quantitative losses of farming commodities, mainly cereals, fruits, and vegetables. In addition, Fusarium spp. can synthesize toxic [...] Read more.

Fungal infections are among the most common diseases of crop plants. Various species of the Fusarium spp. are naturally prevalent and globally cause the qualitative and quantitative losses of farming commodities, mainly cereals, fruits, and vegetables. In addition, Fusarium spp. can synthesize toxic secondary metabolites—mycotoxins under high temperature and humidity conditions. Among the strategies against Fusarium spp. incidence and mycotoxins biosynthesis, the application of biological control, specifically natural plant extracts, has proved to be one of the solutions as an alternative to chemical treatments. Notably, rowanberries taken from Sorbus aucuparia are a rich source of phytochemicals, such as vitamins, carotenoids, flavonoids, and phenolic acids, as well as minerals, including iron, potassium, and magnesium, making them promising candidates for biological control strategies. The study aimed to investigate the effect of rowanberry extracts obtained by supercritical fluid extraction (SFE) under different conditions on the growth of Fusarium (F. culmorum and F. proliferatum) and mycotoxin biosynthesis. The results showed that various extracts had different effects on Fusarium growth as well as ergosterol content and mycotoxin biosynthesis. These findings suggest that rowanberry extracts obtained by the SFE method could be a natural alternative to synthetic fungicides for eradicating Fusarium pathogens in crops, particularly cereal grains. However, more research is necessary to evaluate their efficacy against other Fusarium species and in vivo applications. Full article

(This article belongs to the Special Issue Secondary Metabolites from Natural Products: Extraction, Isolation and Biological Activities)

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14 pages, 4705 KiB

Open AccessArticle

The Phase Distribution Characteristics and Interphase Mass Transfer Behaviors of the CO₂–Water/Saline System under Gathering and Transportation Conditions: Insights on Molecular Dynamics

by Shuang Wang, Qinglin Cheng, Zhidong Li, Shaosong Zhao and Yue Liu

Molecules 2024, 29(17), 4256; https://doi.org/10.3390/molecules29174256 - 8 Sep 2024

Abstract

In order to investigate the interphase mass transfer and component distribution characteristics of the CO₂–water system under micro-scale and nano-scale transport conditions, a micro-scale kinetic model representing interphase mass transfer in the CO₂–water/saline system is developed in this paper. [...] Read more.

In order to investigate the interphase mass transfer and component distribution characteristics of the CO₂–water system under micro-scale and nano-scale transport conditions, a micro-scale kinetic model representing interphase mass transfer in the CO₂–water/saline system is developed in this paper. The molecular dynamics method is employed to delineate the diffusion and mass transfer processes of the system’s components, revealing the extent of the effects of variations in temperature, pressure, and salt ion concentration on interphase mass transfer and component distribution characteristics. The interphase mass transfer process in the CO₂–water system under transport conditions can be categorized into three stages: approach, adsorption, and entrance. As the system temperature rises and pressure decreases, the peak density of CO₂ molecules at the gas–liquid interface markedly drops, with their aggregation reducing and their diffusion capability enhancing. The specific hydration structures between salt ions and water molecules hinder the entry of CO₂ into the aqueous phase. Additionally, as the salt concentration in water increases, the density peak of CO₂ molecules at the gas–liquid interface slightly increases, while the density value in the water phase region significantly decreases. Full article

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13 pages, 789 KiB

Open AccessArticle

Repellency, Fumigant Toxicity, Antifeedent and Residual Activities of Coridothymus capitatus and Its Main Component Carvacrol against Red Flour Beetle

by Hassan M. Eltalawy, Huda El-Fayoumi, Shawky M. Aboelhadid, Saleh Al-Quraishy, Almahy M. El-Mallah, Fatma Tunali, Atalay Sokmen, Dimitra Daferera and Abdel-Azeem S. Abdel-Baki

Molecules 2024, 29(17), 4255; https://doi.org/10.3390/molecules29174255 - 8 Sep 2024

Abstract

Tribolium castaneum is a challenging pest of stored products, causing significant economic losses. The present study explored the efficacy of Coridothymus capitatus essential oil and its primary constituent, carvacrol, as eco-friendly alternatives for managing this pest. To evaluate their insecticidal potential, repellency, fumigant [...] Read more.

Tribolium castaneum is a challenging pest of stored products, causing significant economic losses. The present study explored the efficacy of Coridothymus capitatus essential oil and its primary constituent, carvacrol, as eco-friendly alternatives for managing this pest. To evaluate their insecticidal potential, repellency, fumigant toxicity, and antifeedant properties, progeny inhibition assays were performed. Carvacrol exhibited superior repellency compared to the essential oil, achieving a 92% repellency rate at 2 mg/cm². Both compounds demonstrated significant fumigant toxicity against T. castaneum, with LC₅₀ values of 168.47 and 106.5 μL/L for the essential oil and carvacrol, respectively, after 24 h. Carvacrol also outperformed the essential oil in antifeedant activity, inducing an 80.7% feeding deterrence at 1.17 mg/g. Moreover, both treatments effectively suppressed the development of the pest’s progeny. These results collectively underscore the potent insecticidal properties of C. capitatus essential oil and carvacrol, particularly carvacrol, as promising candidates for the sustainable management of T. castaneum in stored product protection. Full article

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

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23 pages, 7269 KiB

Open AccessArticle

In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I

by Kelvyn M. L. Rocha, Érica C. M. Nascimento, Rafael C. C. de Jesus and João B. L. Martins

Molecules 2024, 29(17), 4254; https://doi.org/10.3390/molecules29174254 - 8 Sep 2024

Abstract

Four afatinib derivatives were designed and modeled. These derivatives were compared to the known tyrosine-kinase inhibitors in treating Chronic Myeloid Leukemia, i.e., imatinib and ponatinib. The molecules were evaluated through computational methods, including docking studies, the non-covalent interaction index, Electron Localization and Fukui [...] Read more.

Four afatinib derivatives were designed and modeled. These derivatives were compared to the known tyrosine-kinase inhibitors in treating Chronic Myeloid Leukemia, i.e., imatinib and ponatinib. The molecules were evaluated through computational methods, including docking studies, the non-covalent interaction index, Electron Localization and Fukui Functions, in silico ADMET analysis, QTAIM, and Heat Map analysis. The AFA(IV) candidate significantly increases the score value compared to afatinib. Furthermore, AFA(IV) was shown to be relatively similar to the ponatinib profile when evaluating a range of molecular descriptors. The addition of a methylpiperazine ring seems to be well distributed in the structure of afatinib when targeting the BCR-ABL enzyme, providing an important hydrogen bond interaction with the Asp381 residue of the DFG-switch of BCR-ABL active site residue and the AFA(IV) new chemical entities. Finally, in silico toxicity predictions show a favorable index, with some molecules presenting the loss of the irritant properties associated with afatinib in theoretical predictions. Full article

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13 pages, 8911 KiB

Open AccessArticle

Efficient and Near-Zero Thermal Quenching Cr³⁺-Doped Garnet-Type Phosphor for High-Performance Near-Infrared Light-Emitting Diode Applications

by Zaifa Yang

Molecules 2024, 29(17), 4253; https://doi.org/10.3390/molecules29174253 - 7 Sep 2024

Abstract

In recent years, near-infrared (NIR) phosphors have attracted great research interest due to their unique physical properties and broad application prospects. However, obtaining NIR phosphors with both high quantum efficiency and excellent thermal stability remains a great challenge. In this study, novel NIR [...] Read more.

In recent years, near-infrared (NIR) phosphors have attracted great research interest due to their unique physical properties and broad application prospects. However, obtaining NIR phosphors with both high quantum efficiency and excellent thermal stability remains a great challenge. In this study, novel NIR Ca₃Mg₂ZrGe₃O₁₂:Cr³⁺ phosphors were successfully prepared using a high-temperature solid-phase method, and the structure and luminescent properties of the material were systematically investigated. Ca₃Mg₂ZrGe₃O₁₂:0.01Cr³⁺ emits NIR light in the range of 600 to 900 nm with a peak at 758 nm and a half-height width of 89 nm under the excitation of 457 nm blue light. NIR luminescence shows considerable quantum efficiency, and the internal quantum efficiency of the optimized sample is up to 68.7%. Remarkably, the Ca₃Mg₂ZrGe₃O₁₂:0.01Cr³⁺ phosphor exhibits a near-zero thermal quenching behavior, and the luminescence intensity of the sample at 250 °C maintains 92% of its intensity at room temperature. The mechanism of high thermal stability has been elucidated by calculating the Huang Kun factor and activation energy. Finally, NIR pc-LED devices prepared from Ca₃Mg₂ZrGe₃O₁₂:0.01Cr³⁺ phosphor with commercial blue LED chips have good performance, proving that this Ca₃Mg₂ZrGe₃O₁₂:0.01Cr³⁺ NIR phosphor has potential applications in night vision and biomedical imaging. Full article

(This article belongs to the Special Issue Organic and Inorganic Luminescent Materials)

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20 pages, 1764 KiB

Open AccessArticle

In Situ Antimicrobial Properties of Sabinene Hydrate, a Secondary Plant Metabolite

by Asta Judžentienė, Dalė Pečiulytė and Irena Nedveckytė

Molecules 2024, 29(17), 4252; https://doi.org/10.3390/molecules29174252 - 7 Sep 2024

Abstract

The objective of this research was to investigate natural products for their potential against pathogenic microorganisms. Sabinene hydrate (SH), a monoterpenoid, is synthesised by numerous different plants as a secondary metabolite. At present, there is a lack of definite investigations regarding the antimicrobial [...] Read more.

The objective of this research was to investigate natural products for their potential against pathogenic microorganisms. Sabinene hydrate (SH), a monoterpenoid, is synthesised by numerous different plants as a secondary metabolite. At present, there is a lack of definite investigations regarding the antimicrobial activity of SH itself and its different isomers. The antimicrobial effects of commercially available SH (composed mainly of trans-isomer) were evaluated within a range of concentrations in three types of contact tests: solid and vapor diffusion and the macro-broth dilution method. Moreover, the effects of SH on the rate of linear growth and spore germination were also examined. Ethanolic SH solutions were tested against an array of microorganisms, including blue-stain fungi (Ceratocystis polonica, Ophiostoma bicolor, O. penicillatum), frequently originating from bark beetle galleries; three fungal strains (Musicillium theobromae, Plectosphaerella cucumerina, and Trichoderma sp.) isolated from a sapwood underneath bark beetle galleries (Ips typographus) on spruce (Picea abies) stems; Verticillium fungicola, isolated from diseased I. typographus larvae; two Gram-positive bacteria (Bacillus subtilis and Staphylococcus aureus), two Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa); five yeasts (Candida albicans, C. krusei, C. parapsilosis, Saccharomyces cerevisiae, and Rhodotorula muscilaginosa), and two saprophytic fungi (Aspergillus niger and Penicillium notatum). In solid agar disc diffusion tests, Gram-positive bacteria exhibited greater susceptibility to SH than Gram-negative bacteria, followed by yeasts and fungi. The most resistant to SH in both the disc diffusion and broth macro-dilution methods were P. aeruginosa, A. niger, and Trichoderma sp. strains. Blue-stain fungi and fungi isolated from the Picea sapwood were the most resistant among the fungal strains tested. The minimum inhibition concentrations (MICs) generated by SH and determined using a disc volatilization method were dependent on the fungal species and played an important role in the development of microorganism inhibition. The two Gram-positive bacteria, B. subtilis and S. aureus (whose MICs were 0.0312 and 0.0625 mg/mL, respectively), were the organisms most susceptible to SH, followed by the Gram-negative bacterium, E. coli (MIC = 0.125 mg/mL) and two yeasts, C. albicans and C. kruei (MIC was 0.125 mg/mL and 0.25 mg/mL, respectively). C. parapsilosis (MIC = 0.75 mg/mL) was the yeast most resistant to SH. The investigation of antimicrobial properties of plant secondary metabolites is important for the development of a new generation of fungicides. Full article

(This article belongs to the Special Issue Research on Chemical Composition and Activity of Natural Products)

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