Journal Description
Molecules
Molecules
is the leading international, peer-reviewed, open access journal of chemistry. Molecules is published semimonthly online by MDPI. The International Society of Nucleosides, Nucleotides & Nucleic Acids (IS3NA), the Spanish Society of Medicinal Chemistry (SEQT) and the International Society of Heterocyclic Chemistry (ISHC) are affiliated with Molecules and their members receive a discount on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), PubMed, MEDLINE, PMC, Reaxys, CaPlus / SciFinder, MarinLit, AGRIS, and other databases.
- Journal Rank: JCR - Q2 (Chemistry, Multidisciplinary) / CiteScore - Q1 (Chemistry (miscellaneous))
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 14.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
- Sections: published in 26 topical sections.
- Testimonials: See what our editors and authors say about Molecules.
- Companion journals for Molecules include: Foundations and Photochem.
Impact Factor:
4.6 (2022);
5-Year Impact Factor:
4.9 (2022)
Latest Articles
Pitahaya (Hylocereus ocamponis)-Peel and -Flesh Flour Obtained from Fruit Co-Products—Assessment of Chemical, Techno-Functional and In Vitro Antioxidant Properties
Molecules 2024, 29(10), 2241; https://doi.org/10.3390/molecules29102241 (registering DOI) - 10 May 2024
Abstract
The aim of this work was to assess the chemical composition and physico-chemical, techno-functional, and in vitro antioxidant properties of flours obtained from the peel and flesh of pitahaya (Hylocereus ocamponis) to determine their potential for use as ingredients for food
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The aim of this work was to assess the chemical composition and physico-chemical, techno-functional, and in vitro antioxidant properties of flours obtained from the peel and flesh of pitahaya (Hylocereus ocamponis) to determine their potential for use as ingredients for food enrichment. The chemical composition, including total betalains, mineral content, and polyphenolic profile, was determined. The techno-functional properties (water holding, oil holding, and swelling capacities) were also evaluated. For the antioxidant capacity, four different methodologies, namely ferrous ion-chelating ability assay, ferric-reducing antioxidant power assay; 1,1-Diphenyl-2-picrylhydrazyl radical scavenging ability assay, and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) radical assay, were used. Pitahaya-peel flour had higher values for protein (6.72 g/100 g), ash (11.63 g/100 g), and dietary fiber 56.56 g/100 g) than pitahaya-flesh flour, with values of 6.06, 3.63, and 8.22 g/100 g for protein, ash, and dietary fiber, respectively. In the same way, pitahaya peel showed a higher content of minerals, betalains, and polyphenolic compounds than pitahaya-flesh flour, with potassium (4.43 g/100 g), catechin (25.85 mg/g), quercetin-3-rhamnoside (11.66 mg/g) and myricetrin (12.10 mg/g) as principal compounds found in the peel. Again, pitahaya-peel flour showed better techno-functional and antioxidant properties than pitahaya-flesh flour. The results obtained suggest that the flours obtained from the peel and pulp of pitahaya (H. ocamponis) constitute a potential material to be utilized as an ingredient in the food industry due to the high content of bioactive compounds such as betalains, phenolic acids, and flavonoids, with notable antioxidant capacity.
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(This article belongs to the Special Issue Food Sustainability: Promising By-Products for Valorization—2nd Edition)
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Exploring the Larvicidal and Adulticidal Activity against Aedes aegypti of Essential Oil from Bocageopsis multiflora
by
Jefferson Rocha de Andrade Silva, Aimêe Almeida de Oliveira, Leandro Pereira França, Jefferson Diocesano da Cruz and Ana Claudia Fernandes Amaral
Molecules 2024, 29(10), 2240; https://doi.org/10.3390/molecules29102240 (registering DOI) - 10 May 2024
Abstract
This study investigates the chemical composition of the essential oil obtained from the leaves of Bocageopsis multiflora (Mart.) R.E.Fr (Annonaceae), examining its effectiveness in combating both the larvae and adult forms of Aedes aegypti mosquitoes. Additionally, for a deeper understanding of the insecticidal
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This study investigates the chemical composition of the essential oil obtained from the leaves of Bocageopsis multiflora (Mart.) R.E.Fr (Annonaceae), examining its effectiveness in combating both the larvae and adult forms of Aedes aegypti mosquitoes. Additionally, for a deeper understanding of the insecticidal activity, toxicity properties and molecular docking calculations were conducted using the main compounds of this essential oil. GC/MS analysis revealed the presence of 26 constituents, representing 95.2% of the essential oil, with the major components identified as the sesquiterpenes α-selinene, β-selinene, and β-elemene. Larvicidal assays demonstrated potent activity of this essential oil with significant LC50 values of 40.8 and 39.4 μg/mL at 24 and 48 h, respectively. Adulticidal assessments highlighted strong efficacy with LC50 of 12.5 µg/mL. Molecular docking analysis identified optimal interaction activities of α-selinene and β-selinene with key Aedes proteins. The in silico studies comparing synthetic insecticides with the major sesquiterpenes of the essential oil revealed that β-selinene exhibited a significantly higher binding affinity compared to the other two sesquiterpenes. Also, ADMET studies of the three main sesquiterpenes indicated acceptable drug-like properties. In these findings, safety evaluations showed low toxicity and skin sensitization for the main sesquiterpenes, contrasting with commercial synthetic insecticides. Therefore, in silico analyses suggest promising interactions with Aedes proteins, indicating its potential as an effective alternative to conventional insecticides These results show the larvicidal and adulticidal potential of the essential oil from Bocageopsis multiflora against Aedes aegypti, supported by its predominant constituents, α-selinene, β-selinene and β-elemene.
Full article
(This article belongs to the Special Issue Essential Oils: From Extraction to Application)
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Open AccessArticle
The Effect of Methyl-Derivatives of Flavanone on MCP-1, MIP-1β, RANTES, and Eotaxin Release by Activated RAW264.7 Macrophages
by
Małgorzata Kłósek, Anna Kurek-Górecka, Radosław Balwierz, Agnieszka Krawczyk-Łebek, Edyta Kostrzewa-Susłow, Joanna Bronikowska, Dagmara Jaworska and Zenon P. Czuba
Molecules 2024, 29(10), 2239; https://doi.org/10.3390/molecules29102239 (registering DOI) - 10 May 2024
Abstract
Chemokines, also known as chemotactic cytokines, stimulate the migration of immune cells. These molecules play a key role in the pathogenesis of inflammation leading to atherosclerosis, neurodegenerative disorders, rheumatoid arthritis, insulin-resistant diabetes, and cancer. Moreover, they take part in inflammatory bowel disease (IBD).
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Chemokines, also known as chemotactic cytokines, stimulate the migration of immune cells. These molecules play a key role in the pathogenesis of inflammation leading to atherosclerosis, neurodegenerative disorders, rheumatoid arthritis, insulin-resistant diabetes, and cancer. Moreover, they take part in inflammatory bowel disease (IBD). The main objective of our research was to determine the activity of methyl-derivatives of flavanone, namely, 2′-methylflavanone (5B), 3′-methylflavanone (6B), 4′-methylflavanone (7B), and 6-methylflavanone (8B), on the releasing of selected cytokines by RAW264.7 macrophages activated by LPS. We determined the concentration of chemokines belonging to the CC chemokine family, namely, MCP-1, MIP-1β, RANTES, and eotaxin, using the Bio-Plex Magnetic Luminex Assay and the Bio-PlexTM 200 System. Among the tested compounds, only 5B and 6B had the strongest effect on inhibiting the examined chemokines’ release by macrophages. Therefore, 5B and 6B appear to be potentially useful in the prevention of diseases associated with the inflammatory process.
Full article
(This article belongs to the Special Issue Recent Research in Plant Polyphenols and Gut Health)
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Open AccessArticle
Thermochemical Activation of Wood with NaOH, KOH and H3PO4 for the Synthesis of Nitrogen-Doped Nanoporous Carbon for Oxygen Reduction Reaction
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Galina Dobele, Aleksandrs Volperts, Ance Plavniece, Aivars Zhurinsh, Daina Upskuviene, Aldona Balciunaite, Gediminas Niaura, Luis César Colmenares-Rausseo, Loreta Tamasauskaite-Tamasiunaite and Eugenijus Norkus
Molecules 2024, 29(10), 2238; https://doi.org/10.3390/molecules29102238 (registering DOI) - 10 May 2024
Abstract
Carbonization of biomass residues followed by activation has great potential to become a safe process for the production of various carbon materials for various applications. Demand for commercial use of biomass-based carbon materials is growing rapidly in advanced technologies, including in the energy
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Carbonization of biomass residues followed by activation has great potential to become a safe process for the production of various carbon materials for various applications. Demand for commercial use of biomass-based carbon materials is growing rapidly in advanced technologies, including in the energy sector, as catalysts, batteries and capacitor electrodes. In this study, carbon materials were synthesized from hardwood using two carbonization methods, followed by activation with H3PO4, KOH and NaOH and doping with nitrogen. Their chemical composition, porous structure, thermal stability and structural order of samples were studied. It was shown that, despite the differences, the synthesized carbon materials are active catalysts for oxygen reduction reactions. Among the investigated carbon materials, NaOH-activated samples exhibited the lowest Tafel slope values, of −90.6 and −88.0 mV dec–1, which are very close to the values of commercial Pt/C at −86.6 mV dec–1.
Full article
(This article belongs to the Special Issue Advanced Electrode Materials for Electrochemical Energy Storage and Conversion, 2nd Edition)
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Open AccessArticle
Tackling Losartan Contamination: The Promise of Peroxymonosulfate/Fe(II) Advanced Oxidation Processes
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Antonio Medici, Giovanni Luongo, Silvana Pedatella, Lucio Previtera, Giovanni Di Fabio and Armando Zarrelli
Molecules 2024, 29(10), 2237; https://doi.org/10.3390/molecules29102237 (registering DOI) - 10 May 2024
Abstract
Losartan, an angiotensin II receptor antagonist frequently detected in wastewater effluents, poses considerable risks to both aquatic ecosystems and human health. Seeking to address this challenge, advanced oxidation processes (AOPs) emerge as robust methodologies for the efficient elimination of such contaminants. In this
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Losartan, an angiotensin II receptor antagonist frequently detected in wastewater effluents, poses considerable risks to both aquatic ecosystems and human health. Seeking to address this challenge, advanced oxidation processes (AOPs) emerge as robust methodologies for the efficient elimination of such contaminants. In this study, the degradation of Losartan was investigated in the presence of activated peroxymonosulfate (PMS), leveraging ferrous iron as a catalyst to enhance the oxidation process. Utilizing advanced analytical techniques such as NMR and mass spectrometry, nine distinct byproducts were characterized. Notably, seven of these byproducts were identified for the first time, providing novel insights into the degradation pathway of Losartan. The study delved into the kinetics of the degradation process, assessing the degradation efficiency attained when employing the catalyst alone versus when using it in combination with PMS. The results revealed that Losartan degradation reached a significant level of 64%, underscoring the efficacy of PMS/Fe(II) AOP techniques as promising strategies for the removal of Losartan from water systems. This research not only enriches our understanding of pollutant degradation mechanisms, but also paves the way for the development of sustainable water treatment technologies, specifically targeting the removal of pharmaceutical contaminants from aquatic environments.
Full article
(This article belongs to the Special Issue Applications of Advanced Oxidation Processes for Water Treatment-Second Edition)
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A New Culture Medium Rich in Phenols Used for Screening Bitter Degrading Strains of Lactic Acid Bacteria to Employ in Table Olive Production
by
Barbara Lanza, Martina Bacceli, Sara Di Marco, Nicola Simone, Giuseppina Di Loreto, Federica Flamminii, Adriano Mollica and Angelo Cichelli
Molecules 2024, 29(10), 2236; https://doi.org/10.3390/molecules29102236 - 10 May 2024
Abstract
The olive oil industry recently introduced a novel multi-phase decanter with the “Leopard DMF” series, which gives a by-product called pâté, made up of pulp and olive wastewater with a high content of phenolic substances and without pits. This study aims to create
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The olive oil industry recently introduced a novel multi-phase decanter with the “Leopard DMF” series, which gives a by-product called pâté, made up of pulp and olive wastewater with a high content of phenolic substances and without pits. This study aims to create a new culture medium, the Olive Juice Broth (OJB), from DMF pâté, and apply it to select bacteria strains able to survive and degrade the bitter substances normally present in the olive fruit. Thirty-five different bacterial strains of Lactiplantibacillus plantarum from the CREA-IT.PE Collection of Microorganisms were tested. Seven strains characterized by ≥50% growth in OJB (B31, B137, B28, B39, B124, B130, and B51) showed a degradation of the total phenolic content of OJB ≥ 30%. From this set, L. plantarum B51 strain was selected as a starter for table olive production vs. spontaneous fermentation. The selected inoculant effectively reduced the debittering time compared to spontaneous fermentation. Hydroxytyrosol, derived from oleuropein and verbascoside degradation, and tyrosol, derived from ligstroside degradation, were produced faster than during spontaneous fermentation. The OJB medium is confirmed to be useful in selecting bacterial strains resistant to the complex phenolic environment of the olive fruit.
Full article
(This article belongs to the Special Issue Plant Bioactive Compounds in Pharmaceuticals)
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ATENA: A Web-Based Tool for Modelling Metal Oxide Nanoparticles Based on NanoFingerprint Quantitative Structure–Activity Relationships
by
Francesc Serratosa
Molecules 2024, 29(10), 2235; https://doi.org/10.3390/molecules29102235 - 10 May 2024
Abstract
Modelling size-realistic nanomaterials to analyse some of their properties, such as toxicity, solubility, or electronic structure, is a current challenge in computational and theoretical chemistry. The representation of the all-atom three-dimensional structure of a nanocompound would be ideal, as it could account explicitly
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Modelling size-realistic nanomaterials to analyse some of their properties, such as toxicity, solubility, or electronic structure, is a current challenge in computational and theoretical chemistry. The representation of the all-atom three-dimensional structure of a nanocompound would be ideal, as it could account explicitly for structural effects. However, the use of the whole structure is tedious due to the high data management and the structural complexity that accompanies the surface of the nanoparticle. Developing appropriate tools that enable a quantitative analysis of the structure, as well as the selection of regions of interest such as the core-shell, is a crucial step toward enabling the efficient analysis and processing of model nanostructures. The aim of this study was twofold. First, we defined the NanoFingerprint, which is a representation of a nanocompound in the form of a vector based on its 3D structure. The local relationship between atoms, i.e., their coordination within successive layers of neighbours, allows the characterisation of the local structure through the atom connectivity, maintaining the information of the three-dimensional structure but increasing the management ability. Second, we present a web server, called ATENA, to generate NanoFingerprints and other tools based on the 3D structure of the nanocompounds. A case study is reported to show the validity of our new fingerprint tool and the usefulness of our server. The scientific community and also private companies have a new tool based on a public web server for exploring the toxicity of nanocompounds.
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(This article belongs to the Special Issue Feature Papers in Computational and Theoretical Chemistry)
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A Combined Molecular Dynamics and Hydropathic INTeraction (HINT) Approach to Investigate Protein Flexibility: The PPARγ Case Study
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Federica Agosta and Pietro Cozzini
Molecules 2024, 29(10), 2234; https://doi.org/10.3390/molecules29102234 - 10 May 2024
Abstract
Molecular Dynamics (MD) is a computational technique widely used to evaluate a molecular system’s thermodynamic properties and conformational behavior over time. In particular, the energy analysis of a protein conformation ensemble produced though MD simulations plays a crucial role in explaining the relationship
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Molecular Dynamics (MD) is a computational technique widely used to evaluate a molecular system’s thermodynamic properties and conformational behavior over time. In particular, the energy analysis of a protein conformation ensemble produced though MD simulations plays a crucial role in explaining the relationship between protein dynamics and its mechanism of action. In this research work, the HINT (Hydropathic INTeractions) LogP-based scoring function was first used to handle MD trajectories and investigate the molecular basis behind the intricate PPARγ mechanism of activation. The Peroxisome Proliferator-Activated Receptor γ (PPARγ) is an emblematic example of a highly flexible protein due to the extended ω-loop delimiting the active site, and it is responsible for the receptor’s ability to bind chemically different compounds. In this work, we focused on the PPARγ complex with Rosiglitazone, a common anti-diabetic compound and analyzed the molecular basis of the flexible ω-loop stabilization effect produced by the Oleic Acid co-binding. The HINT-based analysis of the produced MD trajectories allowed us to account for all of the energetic contributions involved in interconverting between conformational states and describe the intramolecular interactions between the flexible ω-loop and the helix H3 triggered by the allosteric binding mechanism.
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(This article belongs to the Special Issue Exclusive Feature Papers in Physical Chemistry, 2nd Edition)
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Open AccessReview
Advances in the Chemistry and Biology of Specialised Pro-Resolving Mediators (SPMs)
by
Lucy Byrne and Patrick J. Guiry
Molecules 2024, 29(10), 2233; https://doi.org/10.3390/molecules29102233 - 10 May 2024
Abstract
This review article assembles key recent advances in the synthetic chemistry and biology of specialised pro-resolving mediators (SPMs). The major medicinal chemistry developments in the design, synthesis and biological evaluation of synthetic SPM analogues of lipoxins and resolvins have been discussed. These include
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This review article assembles key recent advances in the synthetic chemistry and biology of specialised pro-resolving mediators (SPMs). The major medicinal chemistry developments in the design, synthesis and biological evaluation of synthetic SPM analogues of lipoxins and resolvins have been discussed. These include variations in the top and bottom chains, as well as changes to the triene core, of lipoxins, all changes intended to enhance the metabolic stability whilst retaining or improving biological activity. Similar chemical modifications of resolvins are also discussed. The biological evaluation of these synthetic SPMs is also described in some detail. Original investigations into the biological activity of endogenous SPMs led to the pairing of these ligands with the FPR2/LX receptor, and these results have been challenged in more recent work, leading to conflicting results and views, which are again discussed.
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(This article belongs to the Special Issue Recent Advances in the Field of Natural Product Synthesis: A Themed Issue in Honor of Professor Ari Mauri Petri Koskinen’s Retirement)
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N-Heterocycles as Promising Antiviral Agents: A Comprehensive Overview
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Gulraiz Ahmad, Maria Sohail, Muhammad Bilal, Nasir Rasool, Muhammad Usman Qamar, Codrut Ciurea, Luigi Geo Marceanu and Catalin Misarca
Molecules 2024, 29(10), 2232; https://doi.org/10.3390/molecules29102232 - 10 May 2024
Abstract
Viruses are a real threat to every organism at any stage of life leading to extensive infections and casualties. N-heterocycles can affect the viral life cycle at many points, including viral entrance into host cells, viral genome replication, and the production of
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Viruses are a real threat to every organism at any stage of life leading to extensive infections and casualties. N-heterocycles can affect the viral life cycle at many points, including viral entrance into host cells, viral genome replication, and the production of novel viral species. Certain N-heterocycles can also stimulate the host’s immune system, producing antiviral cytokines and chemokines that can stop the reproduction of viruses. This review focused on recent five- or six-membered synthetic N-heterocyclic molecules showing antiviral activity through SAR analyses. The review will assist in identifying robust scaffolds that might be utilized to create effective antiviral drugs with either no or few side effects.
Full article
(This article belongs to the Special Issue Chemistry and Health: Nitrogen Heterocycle Chemistry and Medicinal Chemistry)
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Polyphenols vs. Caffeine in Coffee from Franchise Coffee Shops: Which Serving of Coffee Provides the Optimal Amount of This Compounds to the Body
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Regina Ewa Wierzejska, Iwona Gielecińska, Ewelina Hallmann and Barbara Wojda
Molecules 2024, 29(10), 2231; https://doi.org/10.3390/molecules29102231 - 9 May 2024
Abstract
The scientific literature indicates that there is a limited number of data on the content of bioactive components in coffees consumed “on the go”. Therefore, this study examined the polyphenol and caffeine content of different types of coffee from franchise coffee shops, and
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The scientific literature indicates that there is a limited number of data on the content of bioactive components in coffees consumed “on the go”. Therefore, this study examined the polyphenol and caffeine content of different types of coffee from franchise coffee shops, and the caffeine/total polyphenol ratio. The five most popular types of coffee purchased in six franchise coffee shops in Warsaw were analysed. A total of 120 coffee samples were tested. A significant positive (r = 0.7407, p < 0.001) correlation was found between the total polyphenol and caffeine content in all coffee types tested. Per unit volume, espresso coffee had the highest significant (p < 0.005) average total polyphenol and caffeine contents (232.9 ± 63.9 mg/100 mL and 198.6 ± 68.3 mg/100 mL, respectively). After taking into account the coffee’s serving size, a serving of Americano provided significantly (p < 0.05) the most total polyphenol (average 223.5 ± 81.5 mg), while the highest caffeine content was provided by a serving of ice latte/latte frappe (average 136 ± 57.0 mg). The most favourable ratio of caffeine to total polyphenols (0.56) was found in a serving of Americano coffee; therefore, it seems that this coffee can be considered optimal in terms of the content of both compounds. These findings demonstrate that the polyphenol and caffeine contents of coffees offered in franchise coffee shops are closely related to the serving size.
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(This article belongs to the Special Issue The Role of Dietary Bioactive Compounds in Human Health)
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Molecular Dynamics Simulation on Solidification Microstructure and Tensile Properties of Cu/SiC Composites
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Wanjun Yan, Yuhang Lu, Tinghong Gao, Junjie Wang, Xin Tang and Nan Wang
Molecules 2024, 29(10), 2230; https://doi.org/10.3390/molecules29102230 - 9 May 2024
Abstract
The shape of ceramic particles is one of the factors affecting the properties of metal matrix composites. Exploring the mechanism of ceramic particles affecting the cooling mechanical behavior and microstructure of composites provides a simulation basis for the design of high-performance composites. In
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The shape of ceramic particles is one of the factors affecting the properties of metal matrix composites. Exploring the mechanism of ceramic particles affecting the cooling mechanical behavior and microstructure of composites provides a simulation basis for the design of high-performance composites. In this study, molecular dynamics methods are used for investigating the microstructure evolution mechanism in Cu/SiC composites containing SiC particles of different shapes during the rapid solidification process and evaluating the mechanical properties after cooling. The results show that the spherical SiC composites demonstrate the highest degree of local ordering after cooling. The more ordered the formation is of face-centered-cubic and hexagonal-close-packed structures, the better the crystallization is of the final composite and the less the number of stacking faults. Finally, the results of uniaxial tensile in three different directions after solidification showed that the composite containing spherical SiC particles demonstrated the best mechanical properties. The findings of this study provide a reference for understanding the preparation of Cu/SiC composites with different shapes of SiC particles as well as their microstructure and mechanical properties and provide a new idea for the experimental and theoretical research of Cu/SiC metal matrix composites.
Full article
(This article belongs to the Topic Advances in Computational Materials Sciences)
Open AccessArticle
Palladium-Catalyzed Arylations towards 3,6-Diaryl-1,3a,6a-triazapentalenes and Evaluation of Their Fluorescence Properties
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Yingchun Wang, Tomas Opsomer, Flip de Jong, Davy Verhaeghe, Maarten Mulier, Luc Van Meervelt, Mark Van der Auweraer and Wim Dehaen
Molecules 2024, 29(10), 2229; https://doi.org/10.3390/molecules29102229 - 9 May 2024
Abstract
Methyl 4-(1,3a,6a-triazapentalen-3-yl)benzoate (TAP1) shows interesting properties as a small molecule fluorophore. In the search for post-functionalization methods, palladium-catalyzed arylation reactions were demonstrated. Direct CH arylation reactions of TAP1 with various aryl halides resulted in 3,6-diaryltriazapentalenes TAP4, although mostly in poor
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Methyl 4-(1,3a,6a-triazapentalen-3-yl)benzoate (TAP1) shows interesting properties as a small molecule fluorophore. In the search for post-functionalization methods, palladium-catalyzed arylation reactions were demonstrated. Direct CH arylation reactions of TAP1 with various aryl halides resulted in 3,6-diaryltriazapentalenes TAP4, although mostly in poor yields. Bromination of TAP1 followed by Suzuki coupling, on the other hand, requires a more delicate procedure, but gave arylated products with the same regiochemistry (TAP4) in moderate to good yields. The structure of 6-phenyltriazapentalene TAP4a was confirmed by crystallographic analysis. In addition, the effect of the C6 arylation on the fluorescent properties of 3-aryl-1,3a,6a-triazapentalenes was studied in dichloromethane at room temperature and in 2-methyltetrahydrofuran at 77K, while the photophysical properties of two saponified derivatives were measured in acetonitrile.
Full article
(This article belongs to the Special Issue Heterocyclic Chemistry in Europe)
Open AccessArticle
Synergistic Engineering of CoO/MnO Heterostructures Integrated with Nitrogen-Doped Carbon Nanofibers for Lithium-Ion Batteries
by
Donglei Guo, Yaya Xu, Jiaqi Xu, Kailong Guo, Naiteng Wu, Ang Cao, Guilong Liu and Xianming Liu
Molecules 2024, 29(10), 2228; https://doi.org/10.3390/molecules29102228 (registering DOI) - 9 May 2024
Abstract
The integration of heterostructures within electrode materials is pivotal for enhancing electron and Li-ion diffusion kinetics. In this study, we synthesized CoO/MnO heterostructures to enhance the electrochemical performance of MnO using a straightforward electrostatic spinning technique followed by a meticulously controlled carbonization process,
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The integration of heterostructures within electrode materials is pivotal for enhancing electron and Li-ion diffusion kinetics. In this study, we synthesized CoO/MnO heterostructures to enhance the electrochemical performance of MnO using a straightforward electrostatic spinning technique followed by a meticulously controlled carbonization process, which results in embedding heterostructured CoO/MnO nanoparticles within porous nitrogen-doped carbon nanofibers (CoO/MnO/NC). As confirmed by density functional theory calculations and experimental results, CoO/MnO heterostructures play a significant role in promoting Li+ ion and charge transfer, improving electronic conductivity, and reducing the adsorption energy. The accelerated electron and Li-ion diffusion kinetics, coupled with the porous nitrogen-doped carbon nanofiber structure, contribute to the exceptional electrochemical performance of the CoO/MnO/NC electrode. Specifically, the as-prepared CoO/MnO/NC exhibits a high reversible specific capacity of 936 mA h g−1 at 0.1 A g−1 after 200 cycles and an excellent high-rate capacity of 560 mA h g−1 at 5 A g−1, positioning it as a competitive anode material for lithium-ion batteries. This study underscores the critical role of electronic and Li-ion regulation facilitated by heterostructures, offering a promising pathway for designing transition metal oxide-based anode materials with high performances for lithium-ion batteries.
Full article
(This article belongs to the Special Issue Advanced Heterostructural Nanocomposites for Renewable Energy System)
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Open AccessArticle
Novel Disperse Dyes Based on Enaminones: Synthesis, Dyeing Performance on Polyester Fabrics, and Potential Biological Activities
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Khaled M. A. Abdelmoteleb, Ashraf A. F. Wasfy and Morsy Ahmed El-Apasery
Molecules 2024, 29(10), 2227; https://doi.org/10.3390/molecules29102227 - 9 May 2024
Abstract
1-(3-aryl)-3-(dimethylamino)prop-2-en-1-one (enaminones) derivatives and the diazonium salt of para-chloroaniline were used to synthesize several novel disperse azo dyes with high yield and the use of an environmentally friendly approach. At 100 and 130 °C, we dyed polyester fabrics using the new synthesized
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1-(3-aryl)-3-(dimethylamino)prop-2-en-1-one (enaminones) derivatives and the diazonium salt of para-chloroaniline were used to synthesize several novel disperse azo dyes with high yield and the use of an environmentally friendly approach. At 100 and 130 °C, we dyed polyester fabrics using the new synthesized disperse dyes. At various temperatures, the dyed fabrics’ color intensity was assessed. The results we obtained showed that dyeing utilizing a high temperature method at 130 °C was enhanced than dyeing utilizing a low temperature method at 100 °C. Reusing dye baths once or twice was a way to achieve two goals at the same time. The first was obtaining a dyed product at no cost, and the second was a way to treat the wastewater of dyeing bath effluents and reuse it again. Good results were obtained for the fastness characteristics of polyester dyed with disperse dyes. When the disperse dyes were tested against certain types of microbes and cancer cells, they demonstrated good and encouraging findings for the potential to be used as antioxidants and antimicrobial agents.
Full article
Open AccessReview
Recent Advances in IRAK1: Pharmacological and Therapeutic Aspects
by
Kyeong Min Kim, Na-Hee Hwang, Ja-Shil Hyun and Dongyun Shin
Molecules 2024, 29(10), 2226; https://doi.org/10.3390/molecules29102226 - 9 May 2024
Abstract
Interleukin receptor-associated kinase (IRAK) proteins are pivotal in interleukin-1 and Toll-like receptor-mediated signaling pathways. They play essential roles in innate immunity and inflammation. This review analyzes and discusses the physiological functions of IRAK1 and its associated diseases. IRAK1 is involved in a wide
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Interleukin receptor-associated kinase (IRAK) proteins are pivotal in interleukin-1 and Toll-like receptor-mediated signaling pathways. They play essential roles in innate immunity and inflammation. This review analyzes and discusses the physiological functions of IRAK1 and its associated diseases. IRAK1 is involved in a wide range of diseases such as dry eye, which highlights its potential as a therapeutic target under various conditions. Various IRAK1 inhibitors, including Pacritinib and Rosoxacin, show therapeutic potential against malignancies and inflammatory diseases. The covalent IRAK1 inhibitor JH-X-119-01 shows promise in B-cell lymphomas, emphasizing the significance of covalent bonds in its activity. Additionally, the emergence of selective IRAK1 degraders, such as JNJ-101, provides a novel strategy by targeting the scaffolding function of IRAK1. Thus, the evolving landscape of IRAK1-targeted approaches provides promising avenues for increasingly safe and effective therapeutic interventions for various diseases.
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(This article belongs to the Special Issue Anti-inflammatory Molecules)
Open AccessArticle
Antimicrobial Functionalization of Silicone-graft-poly(N-vinylimidazole) Catheters
by
Luis Enrique Navarrete-Germán, Belén Gómez-Lázaro, Felipe López-Saucedo and Emilio Bucio
Molecules 2024, 29(10), 2225; https://doi.org/10.3390/molecules29102225 - 9 May 2024
Abstract
In this work, we present the modification of a medical-grade silicone catheter with the N-vinylimidazole monomer using the grafting-from method at room temperature and induced by gamma rays. The catheters were modified by varying the monomer concentration (20–100 vol%) and the irradiation
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In this work, we present the modification of a medical-grade silicone catheter with the N-vinylimidazole monomer using the grafting-from method at room temperature and induced by gamma rays. The catheters were modified by varying the monomer concentration (20–100 vol%) and the irradiation dose (20–100 kGy). Unlike the pristine material, the grafted poly(N-vinylimidazole) chains provided the catheter with hydrophilicity and pH response. This change allowed for the functionalization of the catheters to endow it with antimicrobial features. Thus, the quaternization of amines with iodomethane and bromoethane was performed, as well as the immobilization of silver and ampicillin. The inhibitory capacity of these materials, functionalized with antimicrobial agents, was challenged against Escherichia coli and Staphylococcus aureus strains, showing variable results, where loaded ampicillin was amply better at eliminating bacteria.
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(This article belongs to the Special Issue Stimuli-Responsive Crystals Materials and Polymers)
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Open AccessArticle
Third-Generation Anticancer Photodynamic Therapy Systems Based on Star-like Anionic Polyacrylamide Polymer, Gold Nanoparticles, and Temoporfin Photosensitizer
by
Oleg Yeshchenko, Pavlo Khort, Oles Fedotov, Vasyl Chumachenko, Pavlo Virych, Hunter S. Warren, Brian W. Booth, Valery Bliznyuk and Nataliya Kutsevol
Molecules 2024, 29(10), 2224; https://doi.org/10.3390/molecules29102224 - 9 May 2024
Abstract
Photodynamic therapy (PDT) is a non-invasive anticancer treatment that uses special photosensitizer molecules (PS) to generate singlet oxygen and other reactive oxygen species (ROS) in a tissue under excitation with red or infrared light. Though the method has been known for decades, it
[...] Read more.
Photodynamic therapy (PDT) is a non-invasive anticancer treatment that uses special photosensitizer molecules (PS) to generate singlet oxygen and other reactive oxygen species (ROS) in a tissue under excitation with red or infrared light. Though the method has been known for decades, it has become more popular recently with the development of new efficient organic dyes and LED light sources. Here we introduce a ternary nanocomposite: water-soluble star-like polymer/gold nanoparticles (AuNP)/temoporfin PS, which can be considered as a third-generation PDT system. AuNPs were synthesized in situ inside the polymer molecules, and the latter were then loaded with PS molecules in an aqueous solution. The applied method of synthesis allows precise control of the size and architecture of polymer nanoparticles as well as the concentration of the components. Dynamic light scattering confirmed the formation of isolated particles (120 nm diameter) with AuNPs and PS molecules incorporated inside the polymer shell. Absorption and photoluminescence spectroscopies revealed optimal concentrations of the components that can simultaneously reduce the side effects of dark toxicity and enhance singlet oxygen generation to increase cancer cell mortality. Here, we report on the optical properties of the system and detailed mechanisms of the observed enhancement of the phototherapeutic effect. Combinations of organic dyes with gold nanoparticles allow significant enhancement of the effect of ROS generation due to surface plasmonic resonance in the latter, while the application of a biocompatible star-like polymer vehicle with a dextran core and anionic polyacrylamide arms allows better local integration of the components and targeted delivery of the PS molecules to cancer cells. In this study, we demonstrate, as proof of concept, a successful application of the developed PDT system for in vitro treatment of triple-negative breast cancer cells under irradiation with a low-power LED lamp (660 nm). We consider the developed nanocomposite to be a promising PDT system for application to other types of cancer.
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(This article belongs to the Section Medicinal Chemistry)
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Open AccessArticle
Magnetic Aerogels for Room-Temperature Catalytic Production of Bis(indolyl)methane Derivatives
by
Nicola Melis, Danilo Loche, Swapneel V. Thakkar, Maria Giorgia Cutrufello, Maria Franca Sini, Gianmarco Sedda, Luca Pilia, Angelo Frongia and Maria Francesca Casula
Molecules 2024, 29(10), 2223; https://doi.org/10.3390/molecules29102223 - 9 May 2024
Abstract
The potential of aerogels as catalysts for the synthesis of a relevant class of bis-heterocyclic compounds such as bis(indolyl)methanes was investigated. In particular, the studied catalyst was a nanocomposite aerogel based on nanocrystalline nickel ferrite (NiFe2O4) dispersed on amorphous
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The potential of aerogels as catalysts for the synthesis of a relevant class of bis-heterocyclic compounds such as bis(indolyl)methanes was investigated. In particular, the studied catalyst was a nanocomposite aerogel based on nanocrystalline nickel ferrite (NiFe2O4) dispersed on amorphous porous silica aerogel obtained by two-step sol–gel synthesis followed by gel drying under supercritical conditions and calcination treatments. It was found that the NiFe2O4/SiO2 aerogel is an active catalyst for the selected reaction, enabling high conversions at room temperature, and it proved to be active for three repeated runs. The catalytic activity can be ascribed to both the textural and acidic features of the silica matrix and of the nanocrystalline ferrite. In addition, ferrite nanocrystals provide functionality for magnetic recovery of the catalyst from the crude mixture, enabling time-effective separation from the reaction environment. Evidence of the retention of species involved in the reaction into the catalyst is also pointed out, likely due to the porosity of the aerogel together with the affinity of some species towards the silica matrix. Our work contributes to the study of aerogels as catalysts for organic reactions by demonstrating their potential as well as limitations for the room-temperature synthesis of bis(indolyl)methanes.
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(This article belongs to the Special Issue From Molecules to Materials, Devices and Processes: The Chemical Basis of Novel Technologies)
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Labdanum Resin from Cistus ladanifer L. as a Source of Compounds with Anti-Diabetic, Neuroprotective and Anti-Proliferative Activity
by
David F. Frazão, Carlos Martins-Gomes, Teresa Sosa Díaz, Fernanda Delgado, José C. Gonçalves and Amélia M. Silva
Molecules 2024, 29(10), 2222; https://doi.org/10.3390/molecules29102222 - 9 May 2024
Abstract
Labdanum resin or “gum” can be obtained from Cistus ladanifer L. by two different extraction methods: the Zamorean and the Andalusian processes. Although its main use is in the fragrance and perfumery sectors, ethnobotanical reports describe its use for medicinal purposes in managing
[...] Read more.
Labdanum resin or “gum” can be obtained from Cistus ladanifer L. by two different extraction methods: the Zamorean and the Andalusian processes. Although its main use is in the fragrance and perfumery sectors, ethnobotanical reports describe its use for medicinal purposes in managing hyperglycemia and mental illnesses. However, data concerning the bioactivities and pharmacological applications are scarce. In this work, it was found that the yield of labdanum resin extracted by the Andalusian process was 25-fold higher than the Zamorean one. Both resins were purified as absolutes, and the Andalusian absolute was purified into diterpenoid and flavonoid fractions. GC-EI-MS analysis confirmed the presence of phenylpropanoids, labdane-type diterpenoids, and methylated flavonoids, which are already described in the literature, but revealed other compounds, and showed that the different extracts presented distinct chemical profile. The potential antidiabetic activity, by inhibition of α-amylase and α-glucosidase, and the potential neuroprotective activity, by inhibition of acetylcholinesterase, were investigated. Diterpenoid fraction produced the higher α-amylase inhibitory effect (~30% and ~40% at 0.5 and 1 mg/mL, respectively). Zamorean absolute showed the highest α-glucosidase inhibitory effect (~14% and ~24%, at 0.5 and 1 mg/mL, respectively). Andalusian absolute showed the highest acetylcholinesterase inhibitory effect (~70% and ~75%, at 0.5 and 1 mg/mL, respectively). Using Caco-2 and HepG2 cell lines, Andalusian absolute and its purified fractions showed moderate cytotoxic/anti-proliferative activity at 24 h exposure (IC50 = 45–70 µg/mL, for Caco-2; IC50 = 60–80 µg/mL, for HepG2), whereas Zamorean absolute did not produce cytotoxicity (IC50 ≥ 200.00 µg/mL). Here we show, for the first time, that labdanum resin obtained by the Andalusian process, and its fractions, are composed of phytochemicals with anti-diabetic, neuroprotective and anti-proliferative potential, which are worth investigating for the pharmaceutical industry. However, toxic side-effects must also be addressed when using these products by ingestion, as done traditionally.
Full article
(This article belongs to the Special Issue Natural Products as Inspirations for the Development of Potential Therapeutic Agents—Second Edition)
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