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 15.1 days after submission; acceptance to publication is undertaken in 2.8 days (median values for papers published in this journal in the first half of 2024).
- 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 journal: Foundations.
Impact Factor:
4.2 (2023);
5-Year Impact Factor:
4.6 (2023)
Latest Articles
Turn-On Fluorescence Probe for Cancer-Related γ-Glutamyltranspeptidase Detection
Molecules 2024, 29(19), 4776; https://doi.org/10.3390/molecules29194776 (registering DOI) - 9 Oct 2024
Abstract
The design and development of fluorescent materials for detecting cancer-related enzymes are crucial for cancer diagnosis and treatment. Herein, we present a substituted rhodamine derivative for the chromogenic and fluorogenic detection of the cancer-relevant enzyme γ-glutamyltranspeptidase (GGT). Initially, the probe is non-chromic
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The design and development of fluorescent materials for detecting cancer-related enzymes are crucial for cancer diagnosis and treatment. Herein, we present a substituted rhodamine derivative for the chromogenic and fluorogenic detection of the cancer-relevant enzyme γ-glutamyltranspeptidase (GGT). Initially, the probe is non-chromic and non-emissive due to its spirolactam form, which hinders extensive electronic delocalization over broader pathway. However, selective enzymatic cleavage of the side-coupled group triggers spirolactam ring opening, resulting in electronic flow across the rhodamine skeleton, and reduces the band gap for low-energy electronic transitions. This transformation turns the reaction mixture from colorless to intense pink, with prominent UV and fluorescence bands. The sensor’s selectivity was tested against various human enzymes, including urease, alkaline phosphatase, acetylcholinesterase, tyrosinase, and cyclooxygenase, and showed no response. Absorption and fluorescence titration analyses of the probe upon incremental addition of GGT into the probe solution revealed a consistent increase in both absorption and emission spectra, along with intensified pink coloration. The cellular toxicity of the receptor was evaluated using the MTT assay, and bioimaging analysis was performed on BHK-21 cells, which produced bright red fluorescence, demonstrating the probe’s excellent cell penetration and digestion capabilities for intracellular analytical detection. Molecular docking results supported the fact that probe-4 made stable interactions with the GGT active site residues.
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(This article belongs to the Special Issue Research Progress of Fluorescent Probes)
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Dissipative Particle Dynamics Study on Interfacial Properties of Ternary H-Shaped Copolymer–Homopolymer Blends
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Ye Lin, Yongchao Jin and Xiyin Wang
Molecules 2024, 29(19), 4775; https://doi.org/10.3390/molecules29194775 (registering DOI) - 9 Oct 2024
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Dissipative particle dynamics (DPD) simulations is used to study the effect of Am/2BmAm/2 and H-shaped (Am/4)2Bm(Am/4)2 block copolymers on the interfacial properties of ternary blends. Our simulations
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Dissipative particle dynamics (DPD) simulations is used to study the effect of Am/2BmAm/2 and H-shaped (Am/4)2Bm(Am/4)2 block copolymers on the interfacial properties of ternary blends. Our simulations show the following: (i) The capacity of block copolymers to diminish interfacial tension is closely linked to their compositions. With identical molecular weights and concentrations, H-shaped block copolymers outperform triblock copolymers in mitigating interfacial tension. (ii) The interfacial tension within the blends correlates positively with the escalation in H-shaped block copolymer molecular weight. This correlation suggests that H-shaped block copolymers featuring a low molecular weight demonstrate superior efficacy as compatibilizers when contrasted with those possessing a high molecular weight. (iii) Enhancing the concentration of H-shaped block copolymers fosters their accumulation at the interface, leading to a reduction in correlations between immiscible homopolymers and a consequent decrease in interfacial tension. (iv) As the length of the homopolymer chains increases, there is a concurrent elevation in interfacial tension, suggesting that H-shaped block copolymers perform more effectively as compatibilizers in blends characterized by shorter homopolymer chain lengths. These findings elucidate the associations between the efficacy of H-shaped block copolymer compatibilizers and their specific molecular characteristics.
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Open AccessArticle
Synthesis and Anti-Liver Fibrosis Research of Aspartic Acid Derivatives
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Miao Lv, Simin Guo, Hexian Yang, Yongjian Wang, Yiming Li, Yang Li, Hong Yi, Hongwei He and Zhuorong Li
Molecules 2024, 29(19), 4774; https://doi.org/10.3390/molecules29194774 (registering DOI) - 9 Oct 2024
Abstract
Liver fibrosis plays an important role in the progression of liver disease, but there is a severe shortage of direct and efficacious pharmaceutical clinical interventions. Literature research indicates that aspartic acid exhibits hepatoprotective properties. In this paper, 32 target compounds were designed and
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Liver fibrosis plays an important role in the progression of liver disease, but there is a severe shortage of direct and efficacious pharmaceutical clinical interventions. Literature research indicates that aspartic acid exhibits hepatoprotective properties. In this paper, 32 target compounds were designed and synthesized utilizing aspartic acid as the lead compound, of which 22 were new compounds not reported in the literature. These compounds were screened for their inhibitory effects on the COL1A1 promoter to assess in vitro anti-liver fibrosis activity and summarized structure–activity relationships. Four compounds exhibited superior potency with inhibition rates ranging from 66.72% to 97.44%, substantially higher than EGCG (36.46 ± 4.64%) and L-Asp (11.33 ± 0.35%). In an LPS-induced inflammation model of LX-2 cells, both 41 and 8a could inhibit the activation of LX-2 cells, reducing the expression of COL1A1, fibronectin, and α-SMA. Upon further investigation, 41 and 8a ameliorated liver fibrosis by inhibiting the IKKβ-NF-κB signaling pathway to alleviate inflammatory response. Overall, the study evaluated the anti-liver fibrosis effects of aspartic acid derivatives, identified the potency of 41, and conducted a preliminary exploration of mechanisms, laying the foundation for the discovery of novel anti-liver fibrosis agents.
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(This article belongs to the Special Issue Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds)
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Open AccessArticle
Effects of Hydraulic Retention Time on Removal of Cr (VI) and p-Chlorophenol and Electricity Generation in L. hexandra-Planted Constructed Wetland–Microbial Fuel Cell
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Tangming Li, Peiwen Yang, Jun Yan, Mouyixing Chen, Shengxiong You, Jiahuan Bai, Guo Yu, Habib Ullah, Jihuan Chen and Hua Lin
Molecules 2024, 29(19), 4773; https://doi.org/10.3390/molecules29194773 (registering DOI) - 9 Oct 2024
Abstract
Hexavalent chromium (Cr (VI)) and para-chlorophenol (4-CP) are prevalent industrial wastewater contaminants that are recalcitrant to natural degradation and prone to migration in aquatic systems, thereby harming biological health and destabilizing ecosystems. Consequently, their removal is imperative. Compared to conventional chemical treatment methods,
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Hexavalent chromium (Cr (VI)) and para-chlorophenol (4-CP) are prevalent industrial wastewater contaminants that are recalcitrant to natural degradation and prone to migration in aquatic systems, thereby harming biological health and destabilizing ecosystems. Consequently, their removal is imperative. Compared to conventional chemical treatment methods, CW-MFC technology offers broader application potential. Leersia hexandra Swartz can enhance Cr (VI) and 4-CP absorption, thereby improving wastewater purification and electricity generation in CW-MFC systems. In this study, three CW-MFC reactors were designed with L. hexandra Swartz in distinct configurations, namely, stacked, multistage, and modular, to optimize the removal of Cr (VI) and 4-CP. By evaluating wastewater purification, electrochemical performance, and plant growth, the optimal influent hydraulic retention time (HRT) was determined. The results indicated that the modular configuration at an HRT of 5 days achieved superior removal rates and power generation. The modular configuration also supported the best growth of L. hexandra, with optimal photosynthetic parameters, and physiological and biochemical responses. These results underscore the potential of modular CW-MFC technology for effective detoxification of complex wastewater mixtures while concurrently generating electricity. Further research could significantly advance wastewater treatment and sustainable energy production, addressing water pollution, restoring aquatic ecosystems, and mitigating the hazards posed by Cr (VI) and 4-CP to water and human health.
Full article
(This article belongs to the Special Issue Wastewater Treatments Based on Adsorption, Catalysis, Biodegradation, and beyond II)
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Open AccessArticle
Garlic Peel-Based Biochar Prepared under Weak Carbonation Conditions for Efficient Removal of Methylene Blue from Wastewater
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Tao-Tao Shi, Bi Yang, Wei-Guo Hu, Guan-Jin Gao, Xin-Yu Jiang and Jin-Gang Yu
Molecules 2024, 29(19), 4772; https://doi.org/10.3390/molecules29194772 (registering DOI) - 9 Oct 2024
Abstract
Background: Due to it containing cellulose, hemicellulose, and lignin with abundant specific functional groups which could interact with organic dyes, garlic peel (GP) might be used as an efficient biosorbent. The aim of this study is to evaluate the adsorption performances of GP-based
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Background: Due to it containing cellulose, hemicellulose, and lignin with abundant specific functional groups which could interact with organic dyes, garlic peel (GP) might be used as an efficient biosorbent. The aim of this study is to evaluate the adsorption performances of GP-based bio-adsorbents and obtain optimum preparation conditions. Methods: GP-based bio-adsorbents were prepared by thermal pyrolysis under different temperatures (150–400 °C). The morphologies, chemical states, and surface functional groups of the adsorbents were analyzed by X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and thermogravimetric analysis (TGA). Batch experiments were conducted to investigate the adsorption of methylene blue (MB) under various conditions, including contact time, contact temperature, initial dye concentration, and initial pH value. The equilibrium adsorption data were fitted to different kinetic and isothermal models, and the adsorption thermodynamics were also calculated. Significant Findings: The physicochemical properties of the GP-based bio-adsorbents were primarily dominated by the pyrolysis temperature, because their morphologies and surface functional groups of GP-based bio-adsorbents significantly varied with the changes in pyrolysis temperature. The adsorption capacity of GP materials for MB decreased as the pyrolysis temperature increased. At an initial concentration of 50.00 mg L−1, GP150 possessed a higher adsorption capacity of 167.74 mg g−1 toward MB. The possible adsorbate–adsorbent interactions, including electrostatic attraction, hydrogen bonding, and π-π stacking, were recognized. After 10 consecutive adsorption–desorption cycles, GP150 maintained a high removal rate (88%) for MB, demonstrating its excellent adsorption performance, good reusability, and potential application in the treatment of MB-contaminated water.
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(This article belongs to the Special Issue Innovative Adsorbents for Pollutant Removal: An Overview of Current Research)
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Open AccessReview
Recent Advances in Phenazine Natural Products: Chemical Structures and Biological Activities
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Wei Huang, Yupeng Wan, Shuo Zhang, Chaozhi Wang, Zhe Zhang, Huai Su, Peng Xiong and Feifei Hou
Molecules 2024, 29(19), 4771; https://doi.org/10.3390/molecules29194771 (registering DOI) - 9 Oct 2024
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Phenazine natural products are a class of colored nitrogen-containing heterocycles produced by various microorganisms mainly originating from marine and terrestrial sources. The tricyclic ring molecules show various chemical structures and the decorating groups dedicate extensive pharmacological activities, including antimicrobial, anticancer, antiparasitic, anti-inflammatory, and
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Phenazine natural products are a class of colored nitrogen-containing heterocycles produced by various microorganisms mainly originating from marine and terrestrial sources. The tricyclic ring molecules show various chemical structures and the decorating groups dedicate extensive pharmacological activities, including antimicrobial, anticancer, antiparasitic, anti-inflammatory, and insecticidal. These secondary metabolites provide natural materials for screening and developing medicinal compounds in the field of medicine and agriculture due to biological activities. The review presents a systematic summary of the literature on natural phenazines in the past decade, including over 150 compounds, such as hydroxylated, O-methylated, N-methylated, N-oxide, terpenoid, halogenated, glycosylated phenazines, saphenic acid derivatives, and other phenazine derivatives, along with their characterized antimicrobial and anticancer activities. This review may provide guidance for the investigation of phenazines in the future.
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Indole Derivatives: A Versatile Scaffold in Modern Drug Discovery—An Updated Review on Their Multifaceted Therapeutic Applications (2020–2024)
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Xingyou Mo, Devendra Pratap Rao, Kirandeep Kaur, Roket Hassan, Ahmed S. Abdel-Samea, Sara Mahmoud Farhan, Stefan Bräse and Hamada Hashem
Molecules 2024, 29(19), 4770; https://doi.org/10.3390/molecules29194770 (registering DOI) - 9 Oct 2024
Abstract
Indole derivatives have become an important class of compounds in medicinal chemistry, recognized for their wide-ranging biological activities and therapeutic potential. This review provides a comprehensive overview of recent advances in the evaluation of indole-based compounds in the last five years, highlighting their
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Indole derivatives have become an important class of compounds in medicinal chemistry, recognized for their wide-ranging biological activities and therapeutic potential. This review provides a comprehensive overview of recent advances in the evaluation of indole-based compounds in the last five years, highlighting their roles in cancer treatment, infectious disease management, anti-inflammatory therapies, metabolic disorder interventions, and neurodegenerative disease management. Indole derivatives have shown significant efficacy in targeting diverse biological pathways, making them valuable scaffolds in designing new drugs. Notably, these compounds have demonstrated the ability to combat drug-resistant cancer cells and pathogens, a significant breakthrough in the field, and offer promising therapeutic options for chronic diseases such as diabetes and hypertension. By summarizing recent key findings and exploring the underlying biological mechanisms, this review underscores the potential of indole derivatives in addressing major healthcare challenges, thereby instilling hope and optimism in the field of modern medicine.
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(This article belongs to the Special Issue Heterocycles in Medicinal Chemistry III)
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In Situ Raman Spectroscopy as a Valuable Tool for Monitoring Crystallization Kinetics in Molecular Glasses
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Roman Svoboda, Nicola Koutná, Magdalena Hynková and Marek Pakosta
Molecules 2024, 29(19), 4769; https://doi.org/10.3390/molecules29194769 (registering DOI) - 9 Oct 2024
Abstract
The performance of in situ Raman microscopy (IRM) in monitoring the crystallization kinetics of amorphous drugs (griseofulvin and indomethacin) was evaluated using a comparison with the data obtained via differential scanning calorimetry (DSC). IRM was found to accurately and sensitively detect the initial
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The performance of in situ Raman microscopy (IRM) in monitoring the crystallization kinetics of amorphous drugs (griseofulvin and indomethacin) was evaluated using a comparison with the data obtained via differential scanning calorimetry (DSC). IRM was found to accurately and sensitively detect the initial stages of the crystal growth processes, including the rapid glass–crystal surface growth or recrystallization between polymorphic phases, with the reliable localized identification of the particular polymorphs being the main advantage of IRM over DSC. However, from the quantitative point of view, the reproducibility of the IRM measurements was found to be potentially significantly hindered due to inaccurate temperature recording and calibration, variability in the Raman spectra corresponding to the fully amorphous and crystalline phases, and an overly limited number of spectra possible to collect during acceptable experimental timescales because of the applied heating rates. Since theoretical simulations showed that, from the kinetics point of view, the constant density of collected data points per kinetic effect results in the smallest distortions, only the employment of the fast Raman mapping functions could advance the performance of IRM above that of calorimetric measurements.
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(This article belongs to the Special Issue Exclusive Feature Papers in Physical Chemistry, 2nd Edition)
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Designing C9N10 Anchored Single Mo Atom as an Efficient Electrocatalyst for Nitrogen Fixation
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Yibo Chen, Liang Chen, Xinyu Zhang and Pengyue Zhang
Molecules 2024, 29(19), 4768; https://doi.org/10.3390/molecules29194768 (registering DOI) - 9 Oct 2024
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Electrochemical nitrogen reduction reaction (NRR) is a promising route for realizing green and sustainable ammonia synthesis under ambient conditions. However, one of the major challenges of currently available Single-atom catalysts (SACs) is poor catalytic activity and low catalytic selectivity, which is far away
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Electrochemical nitrogen reduction reaction (NRR) is a promising route for realizing green and sustainable ammonia synthesis under ambient conditions. However, one of the major challenges of currently available Single-atom catalysts (SACs) is poor catalytic activity and low catalytic selectivity, which is far away from the requirements of industrial applications. Herein, first-principle calculations within the density functional theory were performed to evaluate the feasibility of a single Mo atom anchored on a g-C9N10 monolayer (Mo@g-C9N10) as NRR electrocatalysts. The results demonstrated that the gas phase N2 molecule can be sufficiently activated on Mo@g-C9N10, and N2 reduction dominantly occurs on the active Mo atom via the preferred enzymatic mechanism, with a low limiting potential of −0.48 V. In addition, Mo@g-C9N10 possesses a good prohibition ability for the competitive hydrogen evolution reaction. More impressively, good electronic conductivity and high electron transport efficiency endow Mo SACs with excellent activity for electrocatalytic N2 reduction. This theoretical research not only accelerates the development of NRR electrocatalysts but also increases our insights into optimizing the catalytic performance of SACs.
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Open AccessReview
A Comprehensive Review on Deep Eutectic Solvents: Their Current Status and Potential for Extracting Active Compounds from Adaptogenic Plants
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Malgorzata Stanisz, Beata J. Stanisz and Judyta Cielecka-Piontek
Molecules 2024, 29(19), 4767; https://doi.org/10.3390/molecules29194767 (registering DOI) - 9 Oct 2024
Abstract
Deep eutectic solvents (DESs) have attracted attention from researchers as novel compounds for extracting active substances because of their negligible toxicity, polarity, and ability to be tailored depending on the experiment. In this review, we discuss deep eutectic solvents as a promising medium
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Deep eutectic solvents (DESs) have attracted attention from researchers as novel compounds for extracting active substances because of their negligible toxicity, polarity, and ability to be tailored depending on the experiment. In this review, we discuss deep eutectic solvents as a promising medium for the extraction of adaptogenic compounds. In comparison to traditional methods, extraction with the use of DESs is a great alternative to the excessive usage of harmful organic solvents. It can be conducted in mild conditions, and DESs can be designed with different precursors, enhancing their versatility. Adaptogenic herbs have a long medicinal history, especially in Eastern Asia. They exhibit unique properties through the active compounds in their structures, including saponins, flavonoids, polysaccharides, and alkaloids. Therefore, they demonstrate a wide range of pharmaceutical effects, such as anti-inflammatory, antibacterial, and anticancer abilities. Since ancient times, many different adaptogenic herbs have been discovered and are well known, including Panax ginseng, Scutellaria baicalensis, and Schisandra chinensis. Active compounds can be extracted using standard methods, such as hydrolyzation, maceration, and conventional reflux extraction. However, due to the limitations of classical processing technologies, there has been a need to develop new and eco-friendly methods. We focus on the types of solvents, extraction efficiency, properties, and applications of the obtained active compounds. This review highlights the potential of DESs as eco-friendly alternatives for extracting bioactive compounds.
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(This article belongs to the Section Green Chemistry)
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Efficient Extraction and Separation of Scandium from Scandium-Bearing Solid Waste and Acid by Synergistically Leaching Followed by Solvent Extraction
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Wen Cao, Jinmao Hua, Xi Jin, Minyu He, Yuntao Xin and Weizao Liu
Molecules 2024, 29(19), 4766; https://doi.org/10.3390/molecules29194766 (registering DOI) - 9 Oct 2024
Abstract
The solid waste and waste acid generated during the production of titanium dioxide contain considerable amount of scandium, which are valuable secondary resources. In this study, the titanium dioxide waste acid was used to leach the scandium-containing solid waste, and the leached solution
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The solid waste and waste acid generated during the production of titanium dioxide contain considerable amount of scandium, which are valuable secondary resources. In this study, the titanium dioxide waste acid was used to leach the scandium-containing solid waste, and the leached solution was pretreated for iron removal by reduction-crystallization process. After that, scandium was recovered from the leached solution by using the P204-TBP co-extraction system. The process parameters were investigated systematically. The results showed that iron powder reduction-crystallization for iron removal at molar ratio of Fe:Fe3+ = 0.25 was most suitable for subsequent extraction, and the scandium extraction efficiency could reach 100% using 15% P204-5% TBP at 25 °C with A/O = 8. This study provided a novel process for treating scandium-bearing solid waste with scandium-bearing waste acid, showing great potential for industrial application.
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(This article belongs to the Special Issue Solid Waste and Fly Ash Chemical Treatment Methods)
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Investigation of Structural and Spectral Peculiarities of Fusarium sp. Indicator Pigment Bostrycoidin
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Anastasia Povolotckaia, Dmitrii Pankin, Vasiliy Novikov, Evgenii Borisov, Sergey Kuznetsov, Alexey Dorokhov, Anatoly Gulyaev, Elena Zavyalova, Rugiya Alieva, Sergey Akulov, Sergey Belousov and Maksim Moskovskiy
Molecules 2024, 29(19), 4765; https://doi.org/10.3390/molecules29194765 (registering DOI) - 8 Oct 2024
Abstract
Bostrycoidin is one of the pigments produced by the Fusarium genus of fungi. On the one hand, it has significant pharmacological importance, while on the other hand, it serves as a presence marker of Fusarium infection in useful grain crops, fruits, and soils.
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Bostrycoidin is one of the pigments produced by the Fusarium genus of fungi. On the one hand, it has significant pharmacological importance, while on the other hand, it serves as a presence marker of Fusarium infection in useful grain crops, fruits, and soils. In this regard, the structural and optical properties of the bostrycoidin molecule were studied in the framework of density functional theory (DFT). The most stable geometry as well as higher-energy conformers and tautomers were investigated. The lowest-energy tautomer was found to be about 3 kcal/mol higher in energy than the most stable structure, resulting in relatively low population of this state. The obtained conformational rotamers associated with the rotation of the OMe group possess similar energy. The vibrational spectrum was modeled for the most stable conformer, and the most active peaks in the IR absorbance spectrum were assigned. Moreover, the electronic absorption spectrum was simulated within the time-dependent DFT approach. The obtained theoretical spectrum is in good agreement with the experimental data and the theoretically calculated longest-wavelength transition (HOMO–LUMO) was about 498 nm.
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(This article belongs to the Section Molecular Structure)
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Base-Catalyzed Reaction of Isatins and (3-Hydroxyprop-1-yn-1-yl)phosphonates as a Tool for the Synthesis of Spiro-1,3-dioxolane Oxindoles with Anticancer and Anti-Platelet Properties
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Arina V. Murashkina, Andrei V. Bogdanov, Alexandra D. Voloshina, Anna P. Lyubina, Alexandr V. Samorodov, Alexander Y. Mitrofanov, Irina P. Beletskaya, Elena A. Smolyarchuk, Kseniya A. Zavadich, Zulfiya A. Valiullina, Kseniya A. Nazmieva, Vladislav I. Korunas and Irina D. Krylova
Molecules 2024, 29(19), 4764; https://doi.org/10.3390/molecules29194764 - 8 Oct 2024
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An approach to the synthesis of phosphoryl substituted spiro-1,3-dioxolane oxindoles was developed from the base-catalyzed reaction of various isatins with (3-hydroxyprop-1-yn-1-yl)phosphonates. It was found that various aryl-substituted and N-functionalized isatins with the formation of appropriate products with high yields and stereoselectivity when using
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An approach to the synthesis of phosphoryl substituted spiro-1,3-dioxolane oxindoles was developed from the base-catalyzed reaction of various isatins with (3-hydroxyprop-1-yn-1-yl)phosphonates. It was found that various aryl-substituted and N-functionalized isatins with the formation of appropriate products with high yields and stereoselectivity when using t-BuOLi are able to react. Cytotoxic activity evaluation suggests that the most significant results in relation to the HuTu 80 cell line were shown by N-benzylated spirodioxolanes. 5-Cloro-N-unsubstituted spirooxindoles exhibit antiaggregational activity exceeding the values of acetylsalicylic acid.
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Chiral Sodium Glycerophosphate Catalyst for Enantioselective Michael Reactions of Chalcones
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Giovanni Ghigo, Julia Rivella, Alessio Robiolio Bose and Stefano Dughera
Molecules 2024, 29(19), 4763; https://doi.org/10.3390/molecules29194763 - 8 Oct 2024
Abstract
A chiral sodium glycerophosphate is successfully exploited as a catalyst in the Michael addition of methyl malonate to a number of chalcones. The reactions supplied the target adducts in satisfactory yields and good enantiomeric excesses. A tentative computational study is presented, aiming to
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A chiral sodium glycerophosphate is successfully exploited as a catalyst in the Michael addition of methyl malonate to a number of chalcones. The reactions supplied the target adducts in satisfactory yields and good enantiomeric excesses. A tentative computational study is presented, aiming to understand the reaction mechanism.
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(This article belongs to the Special Issue Organometallic Chemistry in Europe)
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Oxidative Catalytic Depolymerization of Lignin into Value-Added Monophenols by Carbon Nanotube-Supported Cu-Based Catalysts
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Chen Tang, Yang Cao, Jie Gao, Gang Luo, Jiajun Fan, James H. Clark and Shicheng Zhang
Molecules 2024, 29(19), 4762; https://doi.org/10.3390/molecules29194762 - 8 Oct 2024
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Lignin valorisation into chemicals and fuels is of great importance in addressing energy challenges and advancing biorefining in a sustainable manner. In this study, on the basis of the high microwave absorption performance of carbon nanotubes (CNTs), a series of copper-oxide-loaded CNT catalysts
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Lignin valorisation into chemicals and fuels is of great importance in addressing energy challenges and advancing biorefining in a sustainable manner. In this study, on the basis of the high microwave absorption performance of carbon nanotubes (CNTs), a series of copper-oxide-loaded CNT catalysts (CuO/CNT) were developed to facilitate the oxidative depolymerization of lignin under microwave heating. This catalyst can promote the activation of hydrogen peroxide and air, effectively generating a range of reactive oxygen species (ROS). Through the application of electron paramagnetic resonance techniques, these ROS generated under different oxidation conditions were detected to elucidate the oxidation mechanism. The results demonstrate that the •OH and O2•− play a crucial role in the formation of aldehyde and ketone products through the cleavage of lignin Cβ-O and Cα-Cβ bonds. We further evaluated the catalytic performance of the CuO/CNT catalysts with three typical lignin feedstocks to determine their applicability for lignin biorefinery. The bio-enzymatic lignin produced a 13.9% monophenol yield at 200 °C for 20 min under microwave heating, which was higher than the 7% yield via hydrothermal heating conversion. The selectivity of G-/H-/S-type products was slightly affected, while lignin substrate had a noticeable effect on the selective production. Overall, this study explored the structural characteristics of CuO/CNT catalysts and their implications for lignin conversion and offered an efficient oxidation approach that holds promise for sustainable biorefining practices.
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Open AccessReview
Comparison of Construction Strategies of Solid Electrolyte Interface (SEI) in Li Battery and Mg Battery—A Review
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Zhongting Wang, Rongrui Deng, Yumei Wang and Fusheng Pan
Molecules 2024, 29(19), 4761; https://doi.org/10.3390/molecules29194761 - 8 Oct 2024
Abstract
The solid electrolyte interface (SEI) plays a critical role in determining the performance, stability, and longevity of batteries. This review comprehensively compares the construction strategies of the SEI in Li and Mg batteries, focusing on the differences and similarities in their formation, composition,
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The solid electrolyte interface (SEI) plays a critical role in determining the performance, stability, and longevity of batteries. This review comprehensively compares the construction strategies of the SEI in Li and Mg batteries, focusing on the differences and similarities in their formation, composition, and functionality. The SEI in Li batteries is well-studied, with established strategies that leverage organic and inorganic components to enhance ion diffusion and mitigate side reactions. In contrast, the development of the SEI in Mg batteries is still in its initial stages, facing significant challenges such as severe passivation and slower ion kinetics due to the divalent nature of magnesium ions. This review highlights various approaches to engineering SEIs in both battery systems, including electrolyte optimization, additives, and surface modifications. Furthermore, it discusses the impact of these strategies on electrochemical performance, cycle life, and safety. The comparison provides insights into the underlying mechanisms, challenges, and future directions for SEI research.
Full article
(This article belongs to the Special Issue Advanced Materials for Energy Applications: From Fuels to Batteries and Beyond)
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Open AccessArticle
Adsorption Property and Morphology Evolution of C Deposited on HCP Co Nanoparticles
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Lili Liu, Yujia Shi, Jiamin Rong, Qiang Wang and Min Zhong
Molecules 2024, 29(19), 4760; https://doi.org/10.3390/molecules29194760 - 8 Oct 2024
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Despite extensive studies of deposited carbon in Fischer–Tropsch synthesis (FTS), an atomic-level comprehension of the effect of carbon on the morphology of cobalt-based FTS catalysts remains elusive. The adsorption configurations of carbon atoms on different crystal facets of hexagonal close-packed (hcp) Co nanoparticles
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Despite extensive studies of deposited carbon in Fischer–Tropsch synthesis (FTS), an atomic-level comprehension of the effect of carbon on the morphology of cobalt-based FTS catalysts remains elusive. The adsorption configurations of carbon atoms on different crystal facets of hexagonal close-packed (hcp) Co nanoparticles were studied using density functional theory (DFT) calculations to explore the interaction mechanism between C and Co surfaces. The weaker adsorption strength of C atoms on Co(0001), Co(10-10), and Co(11-20) surfaces accounted for lower diffusion energy, leading to the facile formation of C dimers. Electronic property analysis shows that more electrons are transferred from Co surfaces to C atoms on corrugated facets than on flat facets. The deposition of carbon atoms on Co nanoparticles affects surface energy by forming strong Co-C bonds, which causes the system to reach a more energetically favorable morphology with an increased proportion of exposed Co(10-12) and Co(11-20) areas as the carbon content increases slightly. This transformation in morphology implies that C deposition plays a crucial role in determining the facet proportion and stability of exposed Co surfaces, contributing to the optimization of cobalt-based catalysts with improved performance.
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Open AccessArticle
Dobinin K Displays Antiplasmodial Activity through Disruption of Plasmodium falciparum Mitochondria and Generation of Reactive Oxygen Species
by
He Sun, Bo-Chao Liu, Long-Fei He, Chao-Jiang Xiao, Bei Jiang and Lei Shen
Molecules 2024, 29(19), 4759; https://doi.org/10.3390/molecules29194759 - 8 Oct 2024
Abstract
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Dobinin K is a novel eudesmane sesquiterpenoids compound isolated from the root of Dobinea delavayi and displays potential antiplasmodial activity in vivo. Here, we evaluate the antiplasmodial activity of dobinin K in vitro and study its acting mechanism. The antiplasmodial activity of dobinin
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Dobinin K is a novel eudesmane sesquiterpenoids compound isolated from the root of Dobinea delavayi and displays potential antiplasmodial activity in vivo. Here, we evaluate the antiplasmodial activity of dobinin K in vitro and study its acting mechanism. The antiplasmodial activity of dobinin K in vitro was evaluated by concentration-, time-dependent, and stage-specific parasite inhibition assay. The potential target of dobinin K on Plasmodium falciparum was predicted by transcriptome analysis. Apoptosis of P. falciparum was detected by Giemsa, Hoechst 33258, and TUNEL staining assay. The reactive oxygen species (ROS) level, oxygen consumption, and mitochondrial membrane potential of P. falciparum were assessed by DCFH-DA, R01, and JC-1 fluorescent dye, respectively. The effect of dobinin K on the mitochondrial electron transport chain (ETC) was investigated by enzyme activity analysis and the binding abilities of dobinin K with different enzymes were learned by molecular docking. Dobinin K inhibited the growth of P. falciparum in a concentration-, time-dependent, and stage-specific manner. The predicted mechanism of dobinin K was related to the redox system of P. falciparum. Dobinin K increased intracellular ROS levels of P. falciparum and induced their apoptosis. After dobinin K treatment, P. falciparum mitochondria lost their function, which was presented as decreased oxygen consumption and depolarization of the membrane potential. Among five dehydrogenases in P. falciparum ETC, dobinin K displayed the best inhibitory power on NDH2 activity. Our findings indicate that the antiplasmodial effect of dobinin K in vitro is mediated by the enhancement of the ROS level in P. falciparum and the disruption of its mitochondrial function.
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Open AccessArticle
Pitfalls in Photochemical and Photoelectrochemical Reduction of CO2 to Energy Products
by
Tomasz Baran, Domenico Caringella, Angela Dibenedetto and Michele Aresta
Molecules 2024, 29(19), 4758; https://doi.org/10.3390/molecules29194758 - 8 Oct 2024
Abstract
The photochemical and photoelectrochemical reduction of CO2 is a promising approach for converting carbon dioxide into valuable chemicals (materials) and fuels. A key issue is ensuring the accuracy of experimental results in CO2 reduction reactions (CO2RRs) because of potential sources of
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The photochemical and photoelectrochemical reduction of CO2 is a promising approach for converting carbon dioxide into valuable chemicals (materials) and fuels. A key issue is ensuring the accuracy of experimental results in CO2 reduction reactions (CO2RRs) because of potential sources of false positives. This paper reports the results of investigations on various factors that may contribute to erroneous attribution of reduced-carbon species, including degradation of carbon species contained in photocatalysts, residual contaminants from synthetic procedures, laboratory glassware, environmental exposure, and the operator. The importance of rigorous experimental protocols, including the use of labeled 13CO2 and blank tests, to identify true CO2 reduction products (CO2RPs) accurately is highlighted. Our experimental data (eventually complemented with or compared to literature data) underline the possible sources of errors and, whenever possible, quantify the false positives with respect to the effective conversion of CO2 in clean conditions. This paper clarifies that the incidence of false positives is higher in the preliminary phase of photo-material development when CO2RPs are in the range of a few 10s of μg gcat−1 h−1, reducing its importance when significant conversions of CO2 are performed reaching 10s of mol gcat−1 h−1. This paper suggests procedures for improving the reliability and reproducibility of CO2RR experiments, thus validating such technologies.
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(This article belongs to the Section Photochemistry)
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Removal of Pb(II) and Cd(II) from a Monometallic Contaminated Solution by Modified Biochar-Immobilized Bacterial Microspheres
by
Zaiquan Li, Xu Xiao, Tao Xu, Shiyu Chu, Hui Wang and Ke Jiang
Molecules 2024, 29(19), 4757; https://doi.org/10.3390/molecules29194757 - 8 Oct 2024
Abstract
Lead (Pb) and cadmium (Cd) are toxic pollutants that are prevalent in wastewater and pose a serious threat to the natural environment. In this study, a new immobilized bacterial microsphere (CYB-SA) was prepared from corn stalk biochar and Klebsiella grimontii by sodium alginate
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Lead (Pb) and cadmium (Cd) are toxic pollutants that are prevalent in wastewater and pose a serious threat to the natural environment. In this study, a new immobilized bacterial microsphere (CYB-SA) was prepared from corn stalk biochar and Klebsiella grimontii by sodium alginate encapsulation and vacuum freeze-drying technology. The removal effect of CYB-SA on Pb(II) and Cd(II) in a monometallic contaminated solution was studied. The results showed that the removal of Pb(II) and Cd(II) by CYB-SA was 99.14% and 83.35% at a dosage of 2.0 g/L and pH = 7, respectively, which was 10.77% and 18.58% higher than that of biochar alone. According to the Langmuir isotherm model, the maximum adsorption capacities of Pb(II) and Cd(II) by CYB-SA at 40 °C were 278.69 mg/g and 71.75 mg/g, respectively. A combination of the kinetic model, the isothermal adsorption model, scanning electron microscopy–energy dispersive X-ray spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectroscopy (FTIR) analyses showed that the main adsorption mechanisms of CYB-SA encompass functional group complexation, ion exchange, electrostatic attraction and physical adsorption. The findings of this study offer practical and theoretical insights into the development of highly efficient adsorbents for heavy metals.
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(This article belongs to the Special Issue Advancements in Adsorbent Materials for Water Purification)
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