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
Polyphenols vs. Caffeine in Coffee from Franchise Coffee Shops: Which Serving of Coffee Provides the Optimal Amount of This Compounds to the Body
Molecules 2024, 29(10), 2231; https://doi.org/10.3390/molecules29102231 (registering DOI) - 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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Open AccessArticle
Molecular Dynamics Simulation on Solidification Microstructure and Tensile Properties of Cu/SiC Composites
by
Wanjun Yan, Yuhang Lu, Tinghong Gao, Junjie Wang, Xin Tang and Nan Wang
Molecules 2024, 29(10), 2230; https://doi.org/10.3390/molecules29102230 (registering DOI) - 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.
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(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 (registering DOI) - 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 - 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)
Open AccessArticle
Novel Disperse Dyes Based on Enaminones: Synthesis, Dyeing Performance on Polyester Fabrics, and Potential Biological Activities
by
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.
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Open AccessReview
Recent Advances in IRAK1: Pharmacological and Therapeutic Aspects
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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.
Full article
(This article belongs to the Special Issue Anti-inflammatory Molecules)
Open AccessArticle
Antimicrobial Functionalization of Silicone-graft-poly(N-vinylimidazole) Catheters
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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.
Full article
(This article belongs to the Special Issue Stimuli-Responsive Crystals Materials and Polymers)
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Third-Generation Anticancer Photodynamic Therapy Systems Based on Star-like Anionic Polyacrylamide Polymer, Gold Nanoparticles, and Temoporfin Photosensitizer
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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
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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
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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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Open AccessArticle
Labdanum Resin from Cistus ladanifer L. as a Source of Compounds with Anti-Diabetic, Neuroprotective and Anti-Proliferative Activity
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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
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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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Open AccessReview
Photocatalytic Bacterial Destruction and Mineralization by TiO2-Based Photocatalysts: A Mini Review
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Paulina Rokicka-Konieczna and Antoni W. Morawski
Molecules 2024, 29(10), 2221; https://doi.org/10.3390/molecules29102221 - 9 May 2024
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This work presents an overview of the reports on the bacterial cell photocatalytic destruction and mineralization process in the presence of TiO2-based photocatalysts. The presented research included experiments conducted in air and water. Numerous works confirmed that a photocatalytic process with
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This work presents an overview of the reports on the bacterial cell photocatalytic destruction and mineralization process in the presence of TiO2-based photocatalysts. The presented research included experiments conducted in air and water. Numerous works confirmed that a photocatalytic process with TiO2 led to bacteria and their organic residues’ mineralization. Additionally, based on the obtained results, a possible two-stage mechanism of photocatalytic mineralization in the presence of TiO2-based materials was proposed. To help future studies, challenges of photocatalytic microorganism mineralization are also proposed. There are some aspects that need to be addressed, such as the lack of standardization of conducted research or relatively small amount of research on photocatalytic microorganism mineralization. According to our best knowledge, in the available literature, no work regarding a summary of previous research on photocatalytic bacterial mineralization process was found.
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Open AccessArticle
Enhancing Cr (VI) Adsorption of Chestnut Shell Biochar through H3PO4 Activation and Nickel Doping
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Wen Hu, Xiaojing Zhang, Ming Chen, Sheikh Tamjidur Rahman, Xin Li and Geming Wang
Molecules 2024, 29(10), 2220; https://doi.org/10.3390/molecules29102220 - 9 May 2024
Abstract
A high-efficiency nickel-doped porous biochar (PCNi3) has been successfully synthesized from chestnut shell waste via a two-step chemical activation treatment with H3PO4. The influences of microstructure, surface morphology, elemental composition, surface functional groups, specific surface area, porosity,
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A high-efficiency nickel-doped porous biochar (PCNi3) has been successfully synthesized from chestnut shell waste via a two-step chemical activation treatment with H3PO4. The influences of microstructure, surface morphology, elemental composition, surface functional groups, specific surface area, porosity, pore-size distribution, and chemical properties of the surface state on the removal of Cr (VI) from water were thoroughly investigated by using XRD, FESEM, FTIR, Raman, BET, and XPS testing methods, N2 adsorption, and XPS testing techniques respectively. The results indicate that the treatment of H3PO4 activation and nickel doping can effectively improve microstructure characteristics, thus promoting Cr (VI) adsorption capacity. The effects of initial solution pH, solution concentration, time, and temperature on remediation are revealed. The Cr (VI) uptake experiments imply that the adsorption curves of PCNi3 fit well with the Freundlich model, the pseudo-second-order kinetic model, and the Elovich model. The adsorption process of PCNi3 can be regarded as a spontaneous endothermic reaction limited by diffusion among particles and porosity. The adsorption mechanisms of PCNi3 are ion exchange, complexation, electrostatic adsorption, and coprecipitation with the assistance of surface active sites, porosity, Ni0 particles, and Ni7P3. With these advantages, PCNi3 reveals an extraordinary Cr (VI) removal capacity and a strong ability to reduce Cr (VI) to Cr (III).
Full article
(This article belongs to the Special Issue Biomass-Derived Materials for Environmental Applications)
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Open AccessArticle
Increased Prolylcarboxypeptidase Expression Can Serve as a Biomarker of Senescence in Culture
by
Nicholas Glen Boullard, Jason J. Paris, Zia Shariat-Madar and Fakhri Mahdi
Molecules 2024, 29(10), 2219; https://doi.org/10.3390/molecules29102219 - 9 May 2024
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Prolylcarboxypeptidase (PRCP, PCP, Lysosomal Pro-X-carboxypeptidase, Angiotensinase C) controls angiotensin- and kinin-induced cell signaling. Elevation of PRCP appears to be activated in chronic inflammatory diseases [cardiovascular disease (CVD), diabetes] in proportion to severity. Vascular endothelial cell senescence and mitochondrial dysfunction have consistently been shown
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Prolylcarboxypeptidase (PRCP, PCP, Lysosomal Pro-X-carboxypeptidase, Angiotensinase C) controls angiotensin- and kinin-induced cell signaling. Elevation of PRCP appears to be activated in chronic inflammatory diseases [cardiovascular disease (CVD), diabetes] in proportion to severity. Vascular endothelial cell senescence and mitochondrial dysfunction have consistently been shown in models of CVD in aging. Cellular senescence, a driver of age-related dysfunction, can differentially alter the expression of lysosomal enzymes due to lysosomal membrane permeability. There is a lack of data demonstrating the effect of age-related dysfunction on the expression and function of PRCP. To explore the changes in PRCP, the PRCP-dependent prekallikrein (PK) pathway was characterized in early- and late-passage human pulmonary artery endothelial cells (HPAECs). Detailed kinetic analysis of cells treated with high molecular weight kininogen (HK), a precursor of bradykinin (BK), and PK revealed a mechanism by which senescent HPAECs activate the generation of kallikrein upon the assembly of the HK–PK complex on HPAECs in parallel with an upregulation of PRCP and endothelial nitric oxide (NO) synthase (eNOS) and NO formation. The NO production and expression of both PRCP and eNOS increased in early-passage HPAECs and decreased in late-passage HPAECs. Low activity of PRCP in late-passage HPAECs was associated with rapid decreased telomerase reverse transcriptase mRNA levels. We also found that, with an increase in the passage number of HPAECs, reduced PRCP altered the respiration rate. These results indicated that aging dysregulates PRCP protein expression, and further studies will shed light into the complexity of the PRCP-dependent signaling pathway in aging.
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Open AccessArticle
3-Hydroxytanshinone Inhibits the Activity of Hypoxia-Inducible Factor 1-α by Interfering with the Function of α-Enolase in the Glycolytic Pathway
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Tae Hyun Son, Shin-Hye Kim, Hye-Lim Shin, Dongsoo Kim, Hwan Gyu Kim, Yongseok Choi and Sik-Won Choi
Molecules 2024, 29(10), 2218; https://doi.org/10.3390/molecules29102218 - 9 May 2024
Abstract
Tumor cells in hypoxic conditions control cancer metabolism and angiogenesis by expressing HIF-1α. Tanshinone is a traditional Chinese medicine that has been shown to possess antitumor properties and exerts a therapeutic impact on angiogenesis. However, the precise molecular mechanism responsible for the antitumor
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Tumor cells in hypoxic conditions control cancer metabolism and angiogenesis by expressing HIF-1α. Tanshinone is a traditional Chinese medicine that has been shown to possess antitumor properties and exerts a therapeutic impact on angiogenesis. However, the precise molecular mechanism responsible for the antitumor activity of 3-Hydroxytanshinone (3-HT), a type of tanshinone, has not been fully understood. Therefore, our study aimed to investigate the mechanism by which 3-HT regulates the expression of HIF-1α. Our findings demonstrate that 3-HT inhibits HIF-1α activity and expression under hypoxic conditions. Additionally, 3-HT inhibits hypoxia-induced angiogenesis by suppressing the expression of VEGF. Moreover, 3-HT was found to directly bind to α-enolase, an enzyme associated with glycolysis, resulting in the suppression of its activity. This inhibition of α-enolase activity by 3-HT leads to the blockade of the glycolytic pathway and a decrease in glycolysis products, ultimately altering HIF1-α expression. Furthermore, 3-HT negatively regulates the expression of HIF-1α by altering the phosphorylation of AMP-activated protein kinase (AMPK). Our study’s findings elucidate the mechanism by which 3-HT regulates HIF-1α through the inhibition of the glycolytic enzyme α-enolase and the phosphorylation of AMPK. These results suggest that 3-HT holds promise as a potential therapeutic agent for hypoxia-related angiogenesis and tumorigenesis.
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(This article belongs to the Special Issue Natural Products in Anticancer Activity)
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Open AccessArticle
MOF-Derived ZrO2-Supported Bimetallic Pd–Ni Catalyst for Selective Hydrogenation of 1,3-Butadiene
by
Ying Liu, Lili Liu, Leyuan Wang, Miaoliang Zang, Lei Li and Yunkai Zhang
Molecules 2024, 29(10), 2217; https://doi.org/10.3390/molecules29102217 - 9 May 2024
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A series of MOF-derived ZrO2-supported Pd-Ni bimetallic catalysts (PdNi/UiO-67-CTAB(n)-A500) were prepared by co-impregnation and pyrolysis at 500 °C under air atmosphere using UiO-67-CTAB(n) (CTAB: cetyltrimethylammonium bromide; n: the concentration of CTAB; n = 0, 3, 8, 13, 18) as a sacrificial
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A series of MOF-derived ZrO2-supported Pd-Ni bimetallic catalysts (PdNi/UiO-67-CTAB(n)-A500) were prepared by co-impregnation and pyrolysis at 500 °C under air atmosphere using UiO-67-CTAB(n) (CTAB: cetyltrimethylammonium bromide; n: the concentration of CTAB; n = 0, 3, 8, 13, 18) as a sacrificial template. The catalytic activity of PdNi/UiO-66-CTAB(n)-A500 in 1,3-butadiene hydrogenation was found to be dependent on the crystal morphology of the UiO-67 template. The highest activity was observed over the PdNi/UiO-67-CTAB(3)-A500 catalyst which was synthesized using UiO-67-CTAB(3) with uniform octahedral morphology as the template for the 1,3-butadiene selective hydrogenation. The 1,3-butadiene conversion and total butene selectivity were 98.4% and 44.8% at 40 °C within 1 h for the PdNi/UiO-67-CTAB(3)-A500 catalyst, respectively. The catalyst of PdNi/UiO-67-CTAB(3)-A500 can be regenerated in flowing N2 at 200 °C. Carbon deposited on the surface of the catalyst was the main reason for its deactivation. This work is valuable for the high-efficiency bimetallic catalyst’s development on the selective hydrogenation of 1,3-butadiene.
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Open AccessArticle
Deciphering the Therapeutic Role of Lactate in Combating Disuse-Induced Muscle Atrophy: An NMR-Based Metabolomic Study in Mice
by
Yu Zhou, Xi Liu, Zhen Qi, Longhe Yang, Caihua Huang and Donghai Lin
Molecules 2024, 29(10), 2216; https://doi.org/10.3390/molecules29102216 - 9 May 2024
Abstract
Disuse muscle atrophy (DMA) is a significant healthcare challenge characterized by progressive loss of muscle mass and function resulting from prolonged inactivity. The development of effective strategies for muscle recovery is essential. In this study, we established a DMA mouse model through hindlimb
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Disuse muscle atrophy (DMA) is a significant healthcare challenge characterized by progressive loss of muscle mass and function resulting from prolonged inactivity. The development of effective strategies for muscle recovery is essential. In this study, we established a DMA mouse model through hindlimb suspension to evaluate the therapeutic potential of lactate in alleviating the detrimental effects on the gastrocnemius muscle. Using NMR-based metabolomic analysis, we investigated the metabolic changes in DMA-injured gastrocnemius muscles compared to controls and evaluated the beneficial effects of lactate treatment. Our results show that lactate significantly reduced muscle mass loss and improved muscle function by downregulating Murf1 expression, decreasing protein ubiquitination and hydrolysis, and increasing myosin heavy chain levels. Crucially, lactate corrected perturbations in four key metabolic pathways in the DMA gastrocnemius: the biosynthesis of phenylalanine, tyrosine, and tryptophan; phenylalanine metabolism; histidine metabolism; and arginine and proline metabolism. In addition to phenylalanine-related pathways, lactate also plays a role in regulating branched-chain amino acid metabolism and energy metabolism. Notably, lactate treatment normalized the levels of eight essential metabolites in DMA mice, underscoring its potential as a therapeutic agent against the consequences of prolonged inactivity and muscle wasting. This study not only advances our understanding of the therapeutic benefits of lactate but also provides a foundation for novel treatment approaches aimed at metabolic restoration and muscle recovery in conditions of muscle wasting.
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(This article belongs to the Section Medicinal Chemistry)
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Open AccessArticle
Molecular Mechanism of Interaction between DNA Aptamer and Receptor-Binding Domain of Severe Acute Respiratory Syndrome Coronavirus 2 Variants Revealed by Steered Molecular Dynamics Simulations
by
Xuan Ding, Chao Xu, Bin Zheng, Hanyang Yu and Peng Zheng
Molecules 2024, 29(10), 2215; https://doi.org/10.3390/molecules29102215 - 9 May 2024
Abstract
The ongoing SARS-CoV-2 pandemic has underscored the urgent need for versatile and rapidly deployable antiviral strategies. While vaccines have been pivotal in controlling the spread of the virus, the emergence of new variants continues to pose significant challenges to global health. Here, our
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The ongoing SARS-CoV-2 pandemic has underscored the urgent need for versatile and rapidly deployable antiviral strategies. While vaccines have been pivotal in controlling the spread of the virus, the emergence of new variants continues to pose significant challenges to global health. Here, our study focuses on a novel approach to antiviral therapy using DNA aptamers, short oligonucleotides with high specificity and affinity for their targets, as potential inhibitors against the spike protein of SARS-CoV-2 variants Omicron and JN.1. Our research utilizes steered molecular dynamics (SMD) simulations to elucidate the binding mechanisms of a specifically designed DNA aptamer, AM032-4, to the receptor-binding domain (RBD) of the aforementioned variants. The simulations reveal detailed molecular insights into the aptamer–RBD interaction, demonstrating the aptamer’s potential to maintain effective binding in the face of rapid viral evolution. Our work not only demonstrates the dynamic interaction between aptamer–RBD for possible antiviral therapy but also introduces a computational method to study aptamer–protein interactions.
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(This article belongs to the Special Issue Chemical Biology in Asia)
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Open AccessReview
Targeting Trypanothione Metabolism in Trypanosomatids
by
María-Cristina González-Montero, Julia Andrés-Rodríguez, Nerea García-Fernández, Yolanda Pérez-Pertejo, Rosa M. Reguera, Rafael Balaña-Fouce and Carlos García-Estrada
Molecules 2024, 29(10), 2214; https://doi.org/10.3390/molecules29102214 - 9 May 2024
Abstract
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Infectious diseases caused by trypanosomatids, including African trypanosomiasis (sleeping sickness), Chagas disease, and different forms of leishmaniasis, are Neglected Tropical Diseases affecting millions of people worldwide, mainly in vulnerable territories of tropical and subtropical areas. In general, current treatments against these diseases are
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Infectious diseases caused by trypanosomatids, including African trypanosomiasis (sleeping sickness), Chagas disease, and different forms of leishmaniasis, are Neglected Tropical Diseases affecting millions of people worldwide, mainly in vulnerable territories of tropical and subtropical areas. In general, current treatments against these diseases are old-fashioned, showing adverse effects and loss of efficacy due to misuse or overuse, thus leading to the emergence of resistance. For these reasons, searching for new antitrypanosomatid drugs has become an urgent necessity, and different metabolic pathways have been studied as potential drug targets against these parasites. Considering that trypanosomatids possess a unique redox pathway based on the trypanothione molecule absent in the mammalian host, the key enzymes involved in trypanothione metabolism, trypanothione reductase and trypanothione synthetase, have been studied in detail as druggable targets. In this review, we summarize some of the recent findings on the molecules inhibiting these two essential enzymes for Trypanosoma and Leishmania viability.
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Open AccessArticle
New Levan-Based Chiral Stationary Phases: Synthesis and Comparative HPLC Enantioseparation of (±)-trans-β-Lactam Ureas in the Polar Organic Mode
by
Darko Kontrec, Mladenka Jurin, Andreja Jakas and Marin Roje
Molecules 2024, 29(10), 2213; https://doi.org/10.3390/molecules29102213 - 9 May 2024
Abstract
In this paper, the preparation of three new polysaccharide-type chiral stationary phases (CSPs) based on levan carbamates (3,5-dimethylphenyl, 4-methylphenyl, and 1-naphthyl) is described. The enantioseparation of (±)-trans-β-lactam ureas 1a–h was investigated by high-performance liquid chromatography (HPLC) on six different
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In this paper, the preparation of three new polysaccharide-type chiral stationary phases (CSPs) based on levan carbamates (3,5-dimethylphenyl, 4-methylphenyl, and 1-naphthyl) is described. The enantioseparation of (±)-trans-β-lactam ureas 1a–h was investigated by high-performance liquid chromatography (HPLC) on six different chiral columns (Chiralpak AD-3, Chiralcel OD-3, Chirallica PST-7, Chirallica PST-8, Chirallica PST-9, and Chirallica PST-10) in the polar organic mode, using pure methanol (MeOH), ethanol (EtOH), and acetonitrile (ACN). Apart from the Chirallica PST-9 column (based on levan tris(1-naphthylcarbamate), the columns exhibited a satisfactory chiral recognition ability for the tested trans-β-lactam ureas 1a–h.
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(This article belongs to the Special Issue Development and Application of Chiral Materials)
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4-Hydroxybenzoic Acid-Based Hydrazide–Hydrazones as Potent Growth Inhibition Agents of Laccase-Producing Phytopathogenic Fungi That Are Useful in the Protection of Oilseed Crops
by
Halina Maniak, Konrad Matyja, Elżbieta Pląskowska, Joanna Jarosz, Paulina Majewska, Joanna Wietrzyk, Hanna Gołębiowska, Anna Trusek and Mirosław Giurg
Molecules 2024, 29(10), 2212; https://doi.org/10.3390/molecules29102212 - 8 May 2024
Abstract
The research on new compounds against plant pathogens is still socially and economically important. It results from the increasing resistance of pests to plant protection products and the need to maintain high yields of crops, particularly oilseed crops used to manufacture edible and
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The research on new compounds against plant pathogens is still socially and economically important. It results from the increasing resistance of pests to plant protection products and the need to maintain high yields of crops, particularly oilseed crops used to manufacture edible and industrial oils and biofuels. We tested thirty-five semi-synthetic hydrazide–hydrazones with aromatic fragments of natural origin against phytopathogenic laccase-producing fungi such as Botrytis cinerea, Sclerotinia sclerotiorum, and Cerrena unicolor. Among the investigated molecules previously identified as potent laccase inhibitors were also strong antifungal agents against the fungal species tested. The highest antifungal activity showed derivatives of 4-hydroxybenzoic acid and salicylic aldehydes with 3-tert-butyl, phenyl, or isopropyl substituents. S. sclerotiorum appeared to be the most susceptible to the tested compounds, with the lowest IC50 values between 0.5 and 1.8 µg/mL. We applied two variants of phytotoxicity tests for representative crop seeds and selected hydrazide–hydrazones. Most tested molecules show no or low phytotoxic effect for flax and sunflower seeds. Moreover, a positive impact on seed germination infected with fungi was observed. With the potential for application, the cytotoxicity of the hydrazide–hydrazones of choice toward MCF-10A and BALB/3T3 cell lines was lower than that of the azoxystrobin fungicide tested.
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(This article belongs to the Special Issue Biologically Active Small Molecules Inspired by Plant Secondary Metabolites)
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