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
The Transcriptome of BT-20 Breast Cancer Cells Exposed to Curcumin Analog NC2603 Reveals a Relationship between EGR3 Gene Modulation and Cell Migration Inhibition
Molecules 2024, 29(6), 1366; https://doi.org/10.3390/molecules29061366 (registering DOI) - 19 Mar 2024
Abstract
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Breast cancer represents a critical global health issue, accounting for a substantial portion of cancer-related deaths worldwide. Metastasis, the spread of cancer cells to distant organs, is the primary cause of approximately 90% of breast cancer-related fatalities. Despite advances in cancer treatment, conventional
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Breast cancer represents a critical global health issue, accounting for a substantial portion of cancer-related deaths worldwide. Metastasis, the spread of cancer cells to distant organs, is the primary cause of approximately 90% of breast cancer-related fatalities. Despite advances in cancer treatment, conventional chemotherapeutic drugs often encounter resistance and demonstrate limited efficacy against metastasis. Natural products have emerged as promising sources for innovative cancer therapies, with curcumin being one such example. However, despite its therapeutic potential, curcumin exhibits several limitations. Analogous compounds possessing enhanced bioavailability, potency, or specificity offer a promising avenue for overcoming these challenges and demonstrate potent anti-tumor activities. Our study investigates the antimetastatic potential of the curcumin analog NC2603 in breast cancer cells, utilizing BT-20 cells known for their migratory properties. Cell viability assessments were performed using the MTT reduction method, while migration inhibition was evaluated through scratch and Transwell migration assays. Transcriptome analysis via next-generation sequencing was employed to elucidate gene modulation and compound mechanisms, with subsequent validation using RT-qPCR. The IC50 of NC2603 was determined to be 3.5 μM, indicating potent inhibition of cell viability, and it exhibited greater specificity for BT-20 cells compared with non-cancerous HaCaT cells, surpassing the efficacy of doxorubicin. Notably, NC2603 demonstrated superior inhibition of cell migration in both scratch and Transwell assays compared with curcumin. Transcriptome analysis identified 10,620 modulated genes. We validated the expression of six: EGR3, ATF3, EMP1, SOCS3, ZFP36, and GADD45B, due to their association with migration inhibition properties. We hypothesize that the curcumin analog induces EGR3 expression, which subsequently triggers the expression of ATF3, EMP1, SOCS3, ZFP36, and GADD45B. In summary, this study significantly advances our comprehension of the intricate molecular pathways involved in cancer metastasis, while also examining the mechanisms of analog NC2603 and underscoring its considerable potential as a promising candidate for adjuvant therapy.
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Open AccessArticle
Study on the Properties of FEVE Modified with Ag2O/OH-MWCNTS Nanocomposites for Use as Adhesives for Wooden Heritage Objects
by
Gele Teri, Cong Cheng, Kezhu Han, Dan Huang, Jing Li, Yujia Luo, Peng Fu and Yuhu Li
Molecules 2024, 29(6), 1365; https://doi.org/10.3390/molecules29061365 (registering DOI) - 19 Mar 2024
Abstract
The durability of wooden heritage objects and sites can be affected by external environmental factors, leading to decay, cracking, and other forms of deterioration, which might ultimately result in significant and irreversible loss. In this study, a FEVE resin was modified with Ag
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The durability of wooden heritage objects and sites can be affected by external environmental factors, leading to decay, cracking, and other forms of deterioration, which might ultimately result in significant and irreversible loss. In this study, a FEVE resin was modified with Ag2O/OH-MWCNTS (MA), denoted as MAF, where three concentrations were prepared using in situ precipitation, and the resulting composite adhesive was characterized by a high viscosity and effective bacteriostatic properties, demonstrating a better viscosity and thermal stability, as well as antibacterial properties, than pure FEVE resin. The results show that MAF adhesives present good thermal stability, as evidenced by a lower mass loss rate following treatment at 800 °C compared to the pure FEVE resin. At a consistent shear rate, the viscosity of MAF demonstrates a notable increase with the proportion of MA, which is better than that of FEVE. This suggests that the nano-Ag2O particles in MA act as physical crosslinking agents in FEVE, improving the viscosity of the composite adhesive MAF. The adhesion strength between MAF and wood exhibits a similar trend, with wooden samples showing higher shear strengths as the proportion of MA increases in comparison to FEVE. Simultaneously, the antibacterial effects of the MAF adhesive exceeded 1 mm for Trichoderma, Aspergillus niger, and white rot fungi. The antibacterial activity of the MAF adhesive exhibited a direct correlation with the concentration of Ag2O/OH-MWCNTS, with the most pronounced inhibitory effect observed on Trichoderma. The MAF adhesive demonstrates promising prospects as an adhesive for wooden heritage artifacts, offering a novel approach for the rapid, environmentally friendly, and efficient development of composite adhesives with superior adhesive properties.
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(This article belongs to the Special Issue Chemical Conservation of Paper-Based Cultural Heritage)
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Plant-Derived Phenolic Acids Limit the Pathogenesis of Salmonella Typhimurium and Protect Intestinal Epithelial Cells during Their Interactions
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Zabdiel Alvarado-Martinez, Zajeba Tabashsum, Arpita Aditya, Katherine Hshieh, Grace Suh, Matthew Wall, Aaron Scriba, George Sellers, Christa Canagarajah, Sarika Kapadia and Debabrata Biswas
Molecules 2024, 29(6), 1364; https://doi.org/10.3390/molecules29061364 (registering DOI) - 19 Mar 2024
Abstract
The incidence of gastrointestinal illness attributable to Salmonella enterica serovar Typhimurium (ST) remains a concern for public health worldwide, as it can progress into systemic infections mediated by the type-three secretion system (T3SS), which allows for adherence and invasion to intestinal epithelial cells.
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The incidence of gastrointestinal illness attributable to Salmonella enterica serovar Typhimurium (ST) remains a concern for public health worldwide, as it can progress into systemic infections mediated by the type-three secretion system (T3SS), which allows for adherence and invasion to intestinal epithelial cells. The current study evaluates the ability of gallic acid (GA), protocatechuic acid (PA), and vanillic acid (VA) to impair the adhesion and invasion abilities of ST to a human epithelial (INT-407) cell monolayer while also assessing their cytotoxicity. GA, PA, and VA inhibited detectable ST growth at specific concentrations but showed cytotoxicity against INT-407 cells (>20% reduction in viability) after 3 h of treatments. Adjusting the pH of the solutions had a neutralizing effect on cytotoxicity, though it did reduce their antimicrobial potency. Adhesion of ST was reduced significantly when the cells were treated with 4.0 mg/mL of VA, whereas invasion was reduced in all treatments, with GA requiring the lowest concentration (0.5 mg/mL). Relative gene expression of virulence genes after treatment with GA showed downregulation in the T3SS regulator and effector hilA and sipA, respectively. These findings suggest further use of phenolic acids in reducing the activity of key virulence factors critical during ST infection.
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(This article belongs to the Special Issue Research of Phenolic Compounds from Natural Source)
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Open AccessArticle
Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation
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Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han and Wanjoo Chun
Molecules 2024, 29(6), 1363; https://doi.org/10.3390/molecules29061363 (registering DOI) - 19 Mar 2024
Abstract
The increasing utilization of artificial intelligence algorithms in drug development has proven to be highly efficient and effective. One area where deep learning-based approaches have made significant contributions is in drug repositioning, enabling the identification of new therapeutic applications for existing drugs. In
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The increasing utilization of artificial intelligence algorithms in drug development has proven to be highly efficient and effective. One area where deep learning-based approaches have made significant contributions is in drug repositioning, enabling the identification of new therapeutic applications for existing drugs. In the present study, a trained deep-learning model was employed to screen a library of FDA-approved drugs to discover novel inhibitors targeting JAK2. To accomplish this, reference datasets containing active and decoy compounds specific to JAK2 were obtained from the DUD-E database. RDKit, a cheminformatic toolkit, was utilized to extract molecular features from the compounds. The DeepChem framework’s GraphConvMol, based on graph convolutional network models, was applied to build a predictive model using the DUD-E datasets. Subsequently, the trained deep-learning model was used to predict the JAK2 inhibitory potential of FDA-approved drugs. Based on these predictions, ribociclib, topiroxostat, amodiaquine, and gefitinib were identified as potential JAK2 inhibitors. Notably, several known JAK2 inhibitors demonstrated high potential according to the prediction results, validating the reliability of our prediction model. To further validate these findings and confirm their JAK2 inhibitory activity, molecular docking experiments were conducted using tofacitinib—an FDA-approved drug for JAK2 inhibition. Experimental validation successfully confirmed our computational analysis results by demonstrating that these novel drugs exhibited comparable inhibitory activity against JAK2 compared to tofacitinib. In conclusion, our study highlights how deep learning models can significantly enhance virtual screening efforts in drug discovery by efficiently identifying potential candidates for specific targets such as JAK2. These newly discovered drugs hold promises as novel JAK2 inhibitors deserving further exploration and investigation.
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(This article belongs to the Special Issue Application of Natural or Synthetic Products in Computer-Aided Drugs)
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Open AccessArticle
Boosting Visible-Light Photocatalytic Activity of BiOCl Nanosheets via Synergetic Effect of Oxygen Vacancy Engineering and Graphene Quantum Dots-Sensitization
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Zisheng Shi, Wei Chen, Yin Hu, Fen Zhang, Lingling Wang, Dan Zhou, Xuanye Chen and Sugang Meng
Molecules 2024, 29(6), 1362; https://doi.org/10.3390/molecules29061362 (registering DOI) - 19 Mar 2024
Abstract
In recent years, oxygen vacancy (VO) engineering has become a research hotspot in the field of photocatalysis. Herein, an efficient GQDs/BiOCl-VO heterojunction photocatalyst was fabricated by loading graphene quantum dots (GQDs) onto BiOCl nanosheets containing oxygen vacancies. ESR and XPS
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In recent years, oxygen vacancy (VO) engineering has become a research hotspot in the field of photocatalysis. Herein, an efficient GQDs/BiOCl-VO heterojunction photocatalyst was fabricated by loading graphene quantum dots (GQDs) onto BiOCl nanosheets containing oxygen vacancies. ESR and XPS characterizations confirmed the formation of oxygen vacancy. Combining experimental analysis and DFT calculations, it was found that oxygen vacancy promoted the chemical adsorption of O2, while GQDs accelerated electron transfer. Benefiting from the synergistic effect of oxygen vacancy, GQDs, and dye sensitization, the as-prepared GQDs/BiOCl-VO sample exhibited improved efficiency for RhB degradation under visible-light irradiation. A 2 wt% GQDs/BiOCl-VO composite effectively degraded 98% of RhB within 20 min. The main active species were proven to be hole (h+) and superoxide radical (·O2−) via ESR analysis and radical trapping experiments. This study provided new insights into the effective removal of organic pollutants from water by combining defect engineering and quantum dot doping techniques in heterojunction catalysts.
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(This article belongs to the Special Issue Advanced Photocatalysts for Energy Conversion and Environmental Applications, 2nd Edition)
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Polyanion Condensation in Inorganic and Hybrid Fluoridometallates (IV) of Octahedrally Coordinated Ti, Zr, Hf, V, Cr, W, Mn, Ge, Sn, and Pb
by
Zoran Mazej
Molecules 2024, 29(6), 1361; https://doi.org/10.3390/molecules29061361 - 19 Mar 2024
Abstract
In fluorides, the M4+ cations of M = Ti, V, Cr, Mn, Ge, Sn, and Pb favour the octahedral coordination of six F ligands. Some examples of M4+ with larger cations (M = Zr, Hf, W) in octahedral coordination are also
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In fluorides, the M4+ cations of M = Ti, V, Cr, Mn, Ge, Sn, and Pb favour the octahedral coordination of six F ligands. Some examples of M4+ with larger cations (M = Zr, Hf, W) in octahedral coordination are also known. If not enough F ligands are available to have isolated MIVF6 octahedra, they must share their F ligands. The crystal structures of such fluoride metalates (IV) show the variety of possible structural motifs of the zero-dimensional oligomeric anions [M2F11]3− (M = Ti, Cr), [M3F15]3− (M = Zr, Hf), [M3F16]4− (M = Ge), [M4F18]2− (M = Ti, W), [M4F19]3− (M = Ti), [M4F20]4− (M = Ti), [M5F23]3− (M = Ti), [M6F27]3− (M = Ti), [M6F28]4− (M = Ti), [M8F36]4− (M = Ti, Mn), [M10F45]5− (M = Ti) to one-dimensional chains ([MF5]−)∞ (M = V, Ti, Cr, Ge, Sn, Pb), double chains ([M2F9]−)∞ (M = Ti, Mn), columns ([M3F13]−)∞ (M = Ti), ([M4F19]3−)∞ (M = Ti), ([M7F30]2−)∞ (M = Ti), ([M9F38]2−)∞) (M = Ti), two-dimensional layers ([M2F9]−)∞ (M = Cr), ([M8F33]−)∞ (M = Ti), and three-dimensional ([M6F27]3−)∞ (M = Ti) architectures. A discrete monomeric [M2F9]− anion with two MIVF6 octahedra sharing a common face has not yet been experimentally demonstrated, while two examples containing discrete dimeric [M2F10]2− anions (M = Ti) with two MIVF6 octahedra sharing an edge are still in question.
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(This article belongs to the Special Issue Exclusive Feature Papers in Inorganic Chemistry 2.0)
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Variation in the Composition and Quality of Nigella sativa L. Seed Oils—The Underestimated Impact on Possible Health-Promoting Properties
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Grzegorz Dąbrowski, Sylwester Czaplicki and Iwona Konopka
Molecules 2024, 29(6), 1360; https://doi.org/10.3390/molecules29061360 - 19 Mar 2024
Abstract
Nigella sativa L. (black cumin) is one of the most investigated medicinal plants in recent years. Volatile compounds like thymoquinone and unsaponifiable lipid compounds are crucial functional components of this oil. Unfortunately, the composition of oils and their quality indicators are ambiguous both
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Nigella sativa L. (black cumin) is one of the most investigated medicinal plants in recent years. Volatile compounds like thymoquinone and unsaponifiable lipid compounds are crucial functional components of this oil. Unfortunately, the composition of oils and their quality indicators are ambiguous both in terms of identified compounds and value ranges. Thirteen oils were extracted with hexane from black cumin seeds grown in India, Syria, Egypt, and Poland and analyzed for their fatty acid composition, unsaponifiable compound content and volatile compounds. Oils were also subjected to quality tests according to standard methods. The fatty acid composition and sterol content/composition were relatively stable among the tested oils. Tocol content varied in the range of 140–631 mg/kg, and among them, β-tocotrienol and γ-tocopherol prevailed. Oils’ volatile compounds were dominated by seven terpenes (p-cymene, α-thujene, α-pinene, β-pinene, thymoquinone, γ-terpinene, and sabinene). The highest contents of these volatiles were determined in samples from Poland and in two of six samples from India. High acid and peroxide values were typical features of N. sativa L. oils. To sum up, future research on the medicinal properties of black cumin oil should always be combined with the analysis of its chemical composition.
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(This article belongs to the Section Natural Products Chemistry)
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Chemical Composition of Essential Oils from Natural Populations of Artemisia scoparia Collected at Different Altitudes: Antibacterial, Mosquito Repellent, and Larvicidal Effects
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Amna Parveen, Muhammad Ghazanfar Abbas, Ken Keefover-Ring, Muhammad Binyameen, Raimondas Mozūraitis and Muhammad Azeem
Molecules 2024, 29(6), 1359; https://doi.org/10.3390/molecules29061359 (registering DOI) - 19 Mar 2024
Abstract
The current study aimed to evaluate the presence of chemical variations in essential oils (EOs) extracted from Artemisia scoparia growing at different altitudes and to reveal their antibacterial, mosquito larvicidal, and repellent activity. The gas chromatographic–mass spectrometric analysis of A. scoparia EOs revealed
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The current study aimed to evaluate the presence of chemical variations in essential oils (EOs) extracted from Artemisia scoparia growing at different altitudes and to reveal their antibacterial, mosquito larvicidal, and repellent activity. The gas chromatographic–mass spectrometric analysis of A. scoparia EOs revealed that the major compounds were capillene (9.6–31.8%), methyleugenol (0.2–26.6%), β-myrcene (1.9–21.4%), γ-terpinene (1.5–19.4%), trans-β-caryophyllene (0.8–12.4%), and eugenol (0.1–9.1%). The EO of A. scoparia collected from the city of Attock at low elevation was the most active against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Pseudomonas aeruginosa bacteria (minimum inhibitory concentration of 156–1250 µg/mL) and showed the best mosquito larvicidal activity (LC50, 55.3 mg/L). The EOs of A. scoparia collected from the high-altitude areas of Abbottabad and Swat were the most repellent for females of Ae. aegypti and exhibited repellency for 120 min and 165 min, respectively. The results of the study reveal that different climatic conditions and altitudes have significant effects on the chemical compositions and the biological activity of essential oils extracted from the same species.
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(This article belongs to the Section Natural Products Chemistry)
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Gallium Trichloride Fluid: Dimer Dissociation Mechanism, Local Structure, and Atomic Dynamics
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Maxim Khomenko, Anton Sokolov, Andrey Tverjanovich, Maria Bokova, Mohammad Kassem, Takeshi Usuki and Eugene Bychkov
Molecules 2024, 29(6), 1358; https://doi.org/10.3390/molecules29061358 - 19 Mar 2024
Abstract
Molten gallium trichloride emerges as a promising solvent for oxidative metal recycling. The use of supercritical fluid enhances the performance and kinetics of metal dissolution due to significantly lower viscosity in the reaction media. Additionally, the dual molecular nature of gallium trichloride, existing
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Molten gallium trichloride emerges as a promising solvent for oxidative metal recycling. The use of supercritical fluid enhances the performance and kinetics of metal dissolution due to significantly lower viscosity in the reaction media. Additionally, the dual molecular nature of gallium trichloride, existing as edge-sharing ES-Ga2Cl6 dimers at low temperatures and high pressure, or flat trigonal GaCl3 monomers in the vicinity of the critical point and low pressures, creates the possibility to tailor the chemical geometry to a particular metallic species. Nevertheless, the mechanism of dimer dissociation, local structure, and atomic dynamics in supercritical gallium trichloride fluids are not known. Using first-principles molecular dynamics, validated by comparison with our high-energy X-ray diffraction results, we illustrate the elementary steps in dimer dissociation. These include the formation of intermediate corner-sharing CS-Ga2Cl6 dimers, the partial disproportionation of GaCl3 monomers at high temperatures and low pressures, changes in the local environment of molecular entities, and unusual atomic dynamics in supercritical fluids.
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(This article belongs to the Special Issue Exclusive Feature Papers in Inorganic Chemistry 2.0)
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CO2/CH4 Separation in Amino Acid Ionic Liquids, Polymerized Ionic Liquids, and Mixed Matrix Membranes
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Gowri Selvaraj and Cecilia Devi Wilfred
Molecules 2024, 29(6), 1357; https://doi.org/10.3390/molecules29061357 - 19 Mar 2024
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The ability to efficiently separate CO2 from other light gases using membrane technology has received a great deal of attention due to its importance in applications such as improving the efficiency of natural gas and reducing greenhouse gas emissions. A wide range
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The ability to efficiently separate CO2 from other light gases using membrane technology has received a great deal of attention due to its importance in applications such as improving the efficiency of natural gas and reducing greenhouse gas emissions. A wide range of materials has been employed for the fabrication of membranes. This paper highlights the work carried out to develop novel advanced membranes with improved separation performance. We integrated a polymerizable and amino acid ionic liquid (AAIL) with zeolite to fabricate mixed matrix membranes (MMMs). The MMMs were prepared with (vinylbenzyl)trimethylammonium chloride [VBTMA][Cl] and (vinylbenzyl)trimethylammonium glycine [VBTMA][Gly] as the polymeric support with 5 wt% zeolite particles, and varying concentrations of 1-butyl-3-methylimidazolium glycine, [BMIM][Gly] (5–20 wt%) blended together. The membranes were fabricated through photopolymerization. The extent of polymerization was confirmed using FTIR. FESEM confirmed the membranes formed are dense in structure. The thermal properties of the membranes were measured using TGA and DSC. CO2 and CH4 permeation was studied at room temperature and with a feed side pressure of 2 bar. [VBTMA][Gly]-based membranes recorded higher CO2 permeability and CO2/CH4 selectivity compared to [VBTMA][Cl]-based membranes due to the facilitated transport of CO2. The best performing membrane Gly-Gly-20 recorded permeance of 4.17 GPU and ideal selectivity of 5.49.
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Open AccessReview
Utilizing Deep Eutectic Solvents in the Recycle, Recovery, Purification and Miscellaneous Uses of Rare Earth Elements
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Francisco Jose Alguacil
Molecules 2024, 29(6), 1356; https://doi.org/10.3390/molecules29061356 - 19 Mar 2024
Abstract
The boosted interest in using rare earth elements (REEs) in modern technologies has also increased the necessity of their recovery from various sources, including raw materials and wastes. Though hydrometallurgy plays a key role in these recovery processes, some drawbacks (apparent or not)
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The boosted interest in using rare earth elements (REEs) in modern technologies has also increased the necessity of their recovery from various sources, including raw materials and wastes. Though hydrometallurgy plays a key role in these recovery processes, some drawbacks (apparent or not) of these processes (including the use of aggressive mineral acids, harmful extractants, and diluents, etc.) have led to the development of an environmental friendship subclass named solvometallurgy, in which non-aqueous solvents substituted to the aqueous media of the hydrometallurgical processing. Together with ionic liquids (ILs), the non-aqueous solvents chosen for these usages are the chemicals known as deep eutectic solvents (DEEs). The utilization of DEEs included the leaching of REEs from the different sources containing them and also in the separation-purification steps necessary for yielding these elements, normally oxides or salts, in the most purified form. This work reviewed the most recent literature (2023 year) about using deep eutectic solvents to recover REEs from various sources and coupling these two (DESs and REEs) to derive compounds to be used in other fields.
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(This article belongs to the Special Issue Recent Advances in Green Solvents II)
Open AccessArticle
A “Pincer” Type of Acridine–Triazole Fluorescent Dye for Iodine Detection by Both ‘Naked-Eye’ Colorimetric and Fluorometric Modes
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Mei Yu, Lu Jiang, Lan Mou, Xi Zeng, Ruixiao Wang, Tao Peng, Fuyong Wu and Tianzhu Shi
Molecules 2024, 29(6), 1355; https://doi.org/10.3390/molecules29061355 - 19 Mar 2024
Abstract
Iodine, primarily in the form of iodide (I−), is the bioavailable form for the thyroid in the human body. Both deficiency and excess intake of iodide can lead to serious health issues, such as thyroid disease. Selecting iodide ions among anions
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Iodine, primarily in the form of iodide (I−), is the bioavailable form for the thyroid in the human body. Both deficiency and excess intake of iodide can lead to serious health issues, such as thyroid disease. Selecting iodide ions among anions has been a significant challenge for decades due to interference from other anions. In this study, we designed and synthesized a new pincer-type acridine–triazole fluorescent probe (probe 1) with an acridine ring as a spacer and a triazole as a linking arm attached to two naphthol groups. This probe can selectively recognize iodide ions in a mixed solvent of THF/H2O (v/v, 9/1), changing its color from colorless to light yellow, making it suitable for highly sensitive and selective colorimetric and fluorescent detection in water systems. We also synthesized another molecular tweezer-type acridine–triazole fluorescent probe (probe 2) that exhibits uniform detection characteristics for iodide ions in the acetonitrile system. Interestingly, compared to probe 2, probe 1 can be detected by the naked eye due to its circulation effect, providing a simple method for iodine detection. The detection limit of probe 1 is determined to be 10−8 mol·L−1 by spectrometric titration and isothermal titration calorimetry measurements. The binding stoichiometry between probe 1 and iodide ions is calculated to be 1:1 by these methods, and the binding constant is 2 × 105 mol·L−1.
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(This article belongs to the Special Issue Design and Preparation of Organic Fluorescent Materials for Detection and Bio-Imaging)
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Evaluation on the Potential for Hepatotoxic Components from Herba Epimedii to Induce Apoptosis in HepG2 Cells and the Analysis of the Influence of Metabolism in Liver Microsomes
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Lin Zhang, Cai Zhang, Xiyi Peng, Zhaojuan Guo, Song Yang and Dongjun Fu
Molecules 2024, 29(6), 1354; https://doi.org/10.3390/molecules29061354 - 19 Mar 2024
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The potential hepatotoxicity of Herba Epimedii is a focal point in traditional Chinese medicine security applications. As determined in our previous study, the flavonoid constituents of Herba Epimedii, sagittatoside A, icariside I, baohuoside I and icaritin, are related to the hepatotoxicity of this
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The potential hepatotoxicity of Herba Epimedii is a focal point in traditional Chinese medicine security applications. As determined in our previous study, the flavonoid constituents of Herba Epimedii, sagittatoside A, icariside I, baohuoside I and icaritin, are related to the hepatotoxicity of this herb. However, the hepatotoxic mechanism of these components needs to be clarified further, and whether these components can maintain their injury action following liver metabolism needs to be confirmed. Herein, the effects of sagittatoside A, icariside I, baohuoside I and icaritin on the apoptosis of HepG2 cells and the expression of key proteins, including Bax, Bcl-2, Caspase-3 and Caspase-9, were evaluated. Moreover, with liver microsome incubation, the influences of metabolism on the apoptotic activities of these components were investigated. Then, by HPLC–MS/MS analyses, the in vitro metabolic stability of these components was determined after incubation with different kinds of liver microsomes to explain the reason for the influence. The results suggested that sagittatoside A, baohuoside I and icaritin could induce apoptosis, which is likely to be closely related to the induction of the intrinsic apoptosis pathway. After metabolic incubation, the sagittatoside A and icaritin metabolism mixture could still induce apoptosis due to less metabolic elimination, while the icariside I and baohuoside I metabolism mixtures respectively got and lost the ability to induce apoptosis, probably due to quick metabolism and metabolic transformation. The findings of this study may provide important references to explore the material basis and mechanism of the hepatotoxicity of Herba Epimedii.
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Open AccessArticle
In Vitro and Ex Vivo Antifungal Activities of Metconazole against the Rice Blast Fungus Pyricularia oryzae
by
Liwang Fei and Lingyun Hao
Molecules 2024, 29(6), 1353; https://doi.org/10.3390/molecules29061353 - 19 Mar 2024
Abstract
Rice blast, caused by the filamentous fungus Pyricularia oryzae, has long been one of the major threats to almost all rice-growing areas worldwide. Metconazole, 5-(4-chlorobenzyl)-2, 2-dimethyl-1-(1H-1, 2, 4-triazol-1-ylmethyl) cyclopentanol, is a lipophilic, highly active triazole fungicide that has been applied in the
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Rice blast, caused by the filamentous fungus Pyricularia oryzae, has long been one of the major threats to almost all rice-growing areas worldwide. Metconazole, 5-(4-chlorobenzyl)-2, 2-dimethyl-1-(1H-1, 2, 4-triazol-1-ylmethyl) cyclopentanol, is a lipophilic, highly active triazole fungicide that has been applied in the control of various fungal pathogens of crops (cereals, barley, wheat), such as the Fusarium and Alternaria species. However, the antifungal activity of metconazole against P. oryzae is unknown. In this study, metconazole exhibited broad spectrum antifungal activities against seven P. oryzae strains collected from rice paddy fields and the wild type strain P131. Scanning electron microscopic analysis and fluorescein diacetate staining assays revealed that metconazole treatment damaged the cell wall integrity, cell membrane permeability and even cell viability of P. oryzae, resulting in deformed and shrunken hyphae. The supplementation of metconazole in vitro increased fungal sensitivity to different stresses, such as sodium dodecyl sulfate, congo red, sodium chloride, sorbitol and oxidative stress (H2O2). Metconazole could inhibit key virulence processes of P. oryzae, including conidial germination, germ tube elongation and appressorium formation. Furthermore, this chemical prevented P. oryzae from infecting barley epidermal cells by disturbing appressorium penetration and subsequent invasive hyphae development. Pathogenicity assays indicated a reduction of over 75% in the length of blast lesions in both barley and rice leaves when 10 μg/mL of metconazole was applied. This study provides evidence to understand the antifungal effects of metconazole against P. oryzae and demonstrates its potential in rice blast management.
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(This article belongs to the Section Natural Products Chemistry)
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Rational Design of Magnetic Nanoparticles as T1–T2 Dual-Mode MRI Contrast Agents
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Carlos F. G. C. Geraldes
Molecules 2024, 29(6), 1352; https://doi.org/10.3390/molecules29061352 - 18 Mar 2024
Abstract
Magnetic nanoparticles (MNPs), either paramagnetic or superparamagnetic depending on their composition and size, have been thoroughly studied as magnetic resonance imaging (MRI) contrast agents using in vitro and in vivo biomedical preclinical studies, while some are clinically used. Their magnetic properties responsible in
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Magnetic nanoparticles (MNPs), either paramagnetic or superparamagnetic depending on their composition and size, have been thoroughly studied as magnetic resonance imaging (MRI) contrast agents using in vitro and in vivo biomedical preclinical studies, while some are clinically used. Their magnetic properties responsible in some cases for high magnetization values, together with large surface area-to-volume ratios and the possibility of surface functionalization, have been used in MRI-based diagnostic and theranostics applications. MNPs are usually used as positive (T1) or negative (T2) MRI contrast agents, causing brightening or darkening of selected regions in MRI images, respectively. This review focusses on recent developments and optimization of MNPs containing Gd, Mn, Fe and other lanthanide ions which may function as dual-mode T1–T2 MRI contrast agents (DMCAs). They induce positive or negative contrast in the same MRI scanner upon changing its operational mode between T1-weighted and T2-weighted pulse sequences. The type of contrast they induce depends critically on their r2/r1 relaxivity ratio, which for DMCAs should be in the 2–10 range of values. After briefly discussing the basic principles of paramagnetic relaxation in MNPs, in this review, the basic strategies for the rational design of DMCAs are presented and typical examples are discussed, including in vivo preclinical applications: (1) the use of NPs with a single type of contrast material, Gd- or Mn-based NPs or superparamagnetic NPs with appropriate size and magnetization to provide T2 and T1 contrast; and (2) inclusion of both types of T1 and T2 contrast materials in the same nanoplatform by changing their relative positions.
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(This article belongs to the Special Issue MRI Contrast Agents: Current Challenges and New Progresses)
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Open AccessArticle
Green Approach to Enhance the Recovery of Polyphenols from Blackcurrant and Bilberry Leaves: Evaluation of Microwave-Assisted and Pressurized Liquid Extraction
by
Ivona Elez Garofulić, Maja Repajić, Ena Cegledi, Erika Dobroslavić, Ana Dobrinčić, Zoran Zorić, Sandra Pedisić, Tatjana Franković, Martina Breški and Verica Dragović-Uzelac
Molecules 2024, 29(6), 1351; https://doi.org/10.3390/molecules29061351 - 18 Mar 2024
Abstract
The aim of the present study was to evaluate microwave-assisted (MAE) and pressurized liquid extraction (PLE) for the recovery of polyphenols from blackcurrant and bilberry leaves and the preservation of their antioxidant activity. The extractions were carried out varying the solvent/solid (SS) ratio,
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The aim of the present study was to evaluate microwave-assisted (MAE) and pressurized liquid extraction (PLE) for the recovery of polyphenols from blackcurrant and bilberry leaves and the preservation of their antioxidant activity. The extractions were carried out varying the solvent/solid (SS) ratio, temperature and time. During MAE, increasing the SS ratio increased the polyphenol concentration in the extracts from blackcurrant and bilberry leaves, while increasing the temperature had a positive effect only on bilberry polyphenols. During PLE, only a temperature increase was a determining factor for the isolation of blackcurrant leave polyphenols. Based on polyphenol recovery, optimal extraction parameters were established resulting in a yield of 62.10 and 56.06 mg/g dw in the blackcurrant and bilberry MAE extracts and 78.90 and 70.55 mg/g dw in the PLE extracts. The optimized extracts were profiled by UPLC ESI MS2, and their antioxidant capacity was evaluated through FRAP, DPPH, ABTS and ORAC assays. The characterization of the extracts by UPLC ESI MS2 confirmed flavonols as the predominant compounds in both blackcurrant and bilberry leaves, while flavan-3-ols and procyanidins were the main compounds responsible for high antioxidant capacity as confirmed by the ABTS and ORAC assays. Due to the extract composition and antioxidant capacity, PLE proved to be a technique of choice for the production of blackcurrant and bilberry leave extracts with high potential for use as value-added ingredients in the food and nutraceutical industry.
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(This article belongs to the Special Issue New Insights into Bioactive Compounds from Natural Sources)
Open AccessArticle
Novel Nanocomposites for Luminescent Thermometry with Two Different Modalities
by
Masfer Alkahtani, Yahya A. Alzahrani, Abdulaziz Alromaeh and Philip Hemmer
Molecules 2024, 29(6), 1350; https://doi.org/10.3390/molecules29061350 - 18 Mar 2024
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In this work, we successfully integrated fluorescent nanodiamonds (FNDs) and lanthanide ion-doped upconversion nanoparticles (UCNPs) in a nanocomposite structure for simultaneous optical temperature sensing. The effective integration of FND and UCNP shells was confirmed by employing high-resolution TEM imaging, X-ray diffraction, and dual-excitation
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In this work, we successfully integrated fluorescent nanodiamonds (FNDs) and lanthanide ion-doped upconversion nanoparticles (UCNPs) in a nanocomposite structure for simultaneous optical temperature sensing. The effective integration of FND and UCNP shells was confirmed by employing high-resolution TEM imaging, X-ray diffraction, and dual-excitation optical spectroscopy. Furthermore, the synthesized ND@UCNP nanocomposites were tested by making simultaneous optical temperature measurements, and the detected temperatures showed excellent agreement within their sensitivity limit. The simultaneous measurement of temperature using two different modalities having different sensing physics but with the same composite nanoparticles inside is expected to greatly improve the confidence of nanoscale temperature measurements. This should resolve some of the controversy surrounding nanoscale temperature measurements in biological applications.
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Open AccessArticle
Microwave-Assisted Grafting of Coal onto Nitrogen-Doped Carbon Dots with a High Quantum Yield and Enhanced Photoluminescence Properties
by
Chong Shi and Xian-Yong Wei
Molecules 2024, 29(6), 1349; https://doi.org/10.3390/molecules29061349 - 18 Mar 2024
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The fluorescent nitrogen-doped carbon dots (N-CDs) were synthesized via a facile one-pot solvothermal process using coal (Jin 15 Anthracite and Shaerhu lignite) as raw materials and dimethyl formamide (DMF) as the solvent, employing a microwave pyrolysis method. This approach demonstrates remarkable efficacy in
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The fluorescent nitrogen-doped carbon dots (N-CDs) were synthesized via a facile one-pot solvothermal process using coal (Jin 15 Anthracite and Shaerhu lignite) as raw materials and dimethyl formamide (DMF) as the solvent, employing a microwave pyrolysis method. This approach demonstrates remarkable efficacy in the development of nitrogen-doped carbon dots (N-CDs) with a high quantum yield (QY). The N-CDs prepared have strong photoluminescence properties. Moreover, the obtained N-CDs emit blue PL and are easily dispersed in polymethyl methacrylate (PMMA), preserving the inherent advantages of N-CDs and the PMMA matrix. The JN-CDs exhibit a high quantum yield (QY) of 49.5% and a production yield of 25.7%, respectively. In contrast, the SN-CDs demonstrate a quantum yield of 40% and a production yield of 35.1%. It is worth noting that the production yield and quantum yield of coal-based carbon dots are inversely related indices. The lower metamorphic degree of subbituminous coal favors an enhanced product yield, while the higher metamorphic degree of anthracite promotes an improved quantum yield in the product, which may be attributed to the presence of amorphous carbon within it. Consequently, we propose and discuss potential mechanisms underlying N-CD formation.
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Open AccessArticle
The Removal of Arsenic and Its Inorganic Forms from Marine Algae—A Base for Inexpensive and Efficient Fertilizers
by
Jarosław Ostrowski, Alicja Drozd, Rafał Olchowski, Agnieszka Chałabis-Mazurek, Andrzej Sienkiewicz, Agnieszka Kierys, Kinga Morlo and Ryszard Dobrowolski
Molecules 2024, 29(6), 1348; https://doi.org/10.3390/molecules29061348 - 18 Mar 2024
Abstract
Newly synthesized cerium oxide was successfully obtained by the hard templating route. The optimal As(III) and As(V) adsorption onto the studied adsorbent was reached for the initial pH of 4.0 and a contact time of 10 h. The highest static adsorption capacities for
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Newly synthesized cerium oxide was successfully obtained by the hard templating route. The optimal As(III) and As(V) adsorption onto the studied adsorbent was reached for the initial pH of 4.0 and a contact time of 10 h. The highest static adsorption capacities for As(III) and As(V) were 92 mg g−1 and 66 mg g−1, respectively. The pseudo-second-order model was well fitted to the As(III) and As(V) experimental kinetics data. The Langmuir model described the As(III) and As(V) adsorption isotherms on synthesized material. The adsorption mechanism of the studied ions onto the synthesized cerium oxide was complex and should be further investigated. The optimal solid–liquid ratio during the proposed aqueous extraction of inorganic As from the Fucus vesiculosus algae was 1:50. The optimal dosage of the synthesized cerium oxide (0.06 g L−1) was successfully applied for the first time for inorganic As removal from the aqueous algal extract.
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(This article belongs to the Special Issue Heavy Metals and Metalloids in Environmental, Food and Nutrients Samples)
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Study of the Structure and Bioactivity of Polysaccharides from Different Parts of Stemona tuberosa Lour
by
Xiang Qiu, Yanghui Ou, Shengjia Lu, Yibin Liang, Yali Zhang, Mengjie Li, Gang Li, Hongwei Ma, Yanting Wu, Zhaoyu He, Zhensheng Zhang, Hongliang Yao and Wen-Hua Chen
Molecules 2024, 29(6), 1347; https://doi.org/10.3390/molecules29061347 - 18 Mar 2024
Abstract
The polysaccharides from Stemona tuberosa Lour, a kind of plant used in Chinese herbal medicine, have various pharmacological activities, such as anti-inflammatory and antioxidant properties. However, the effects of the extraction methods and the activity of polysaccharides from different parts are still unknown.
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The polysaccharides from Stemona tuberosa Lour, a kind of plant used in Chinese herbal medicine, have various pharmacological activities, such as anti-inflammatory and antioxidant properties. However, the effects of the extraction methods and the activity of polysaccharides from different parts are still unknown. Therefore, this study aimed to evaluate the effects of different extraction methods on the yields, chemical compositions, and bioactivity of polysaccharides extracted from different parts of Stemona tuberosa Lour. Six polysaccharides were extracted from the leaves, roots, and stems of Stemona tuberosa Lour through the use of hot water (i.e., SPS-L1, SPS-R1, and SPS-S1) and an ultrasound-assisted method (i.e., SPS-L2, SPS-R2, and SPS-S2). The results showed that the physicochemical properties, structural properties, and biological activity of the polysaccharides varied with the extraction methods and parts. SPS-R1 and SPS-R2 had higher extraction yields and total sugar contents than those of the other SPSs (SPS-L1, SPS-L2, SPS-S1, and SPS-S2). SPS-L1 had favorable antioxidant activity and the ability to downregulate MUC5AC expression. An investigation of the anti-inflammatory properties showed that SPS-R1 and SPS-R2 had greater anti-inflammatory activities, while SPS-R2 demonstrated the strongest anti-inflammatory potential. The results of this study indicated that SPS-L1 and SPS-L2, which were extracted from non-medicinal parts, may serve as potent natural antioxidants, but further study is necessary to explore their potential applications in the treatment of diseases. The positive anti-inflammatory effects of SPS-R1 and SPS-R2 in the roots may be further exploited in drugs for the treatment of inflammation.
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(This article belongs to the Special Issue Polysaccharides and Their Biological Activities)
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