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
Metabolomics for Clinical Biomarker Discovery and Therapeutic Target Identification
Molecules 2024, 29(10), 2198; https://doi.org/10.3390/molecules29102198 (registering DOI) - 08 May 2024
Abstract
As links between genotype and phenotype, small-molecule metabolites are attractive biomarkers for disease diagnosis, prognosis, classification, drug screening and treatment, insight into understanding disease pathology and identifying potential targets. Metabolomics technology is crucial for discovering targets of small-molecule metabolites involved in disease phenotype.
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As links between genotype and phenotype, small-molecule metabolites are attractive biomarkers for disease diagnosis, prognosis, classification, drug screening and treatment, insight into understanding disease pathology and identifying potential targets. Metabolomics technology is crucial for discovering targets of small-molecule metabolites involved in disease phenotype. Mass spectrometry-based metabolomics has implemented in applications in various fields including target discovery, explanation of disease mechanisms and compound screening. It is used to analyze the physiological or pathological states of the organism by investigating the changes in endogenous small-molecule metabolites and associated metabolism from complex metabolic pathways in biological samples. The present review provides a critical update of high-throughput functional metabolomics techniques and diverse applications, and recommends the use of mass spectrometry-based metabolomics for discovering small-molecule metabolite signatures that provide valuable insights into metabolic targets. We also recommend using mass spectrometry-based metabolomics as a powerful tool for identifying and understanding metabolic patterns, metabolic targets and for efficacy evaluation of herbal medicine.
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(This article belongs to the Section Medicinal Chemistry)
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Open AccessArticle
The Role of the Unbinding Cycle on the Coordination Abilities of the Bi-Cyclopeptides toward Cu(II) Ions
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Alicja Lisowska, Paulina Świątek, Filip Dębicki, Agnieszka Lewińska, Aleksandra Marciniak, Lorenzo Pacini, Anna Maria Papini and Justyna Brasuń
Molecules 2024, 29(10), 2197; https://doi.org/10.3390/molecules29102197 (registering DOI) - 08 May 2024
Abstract
Bicyclic peptides have attracted the interest of pharmaceutical companies because of their remarkable properties, putting them on a new path in medicine. Their conformational rigidity improves proteolytic stability and leads to rapid penetration into tissues via any possible route of administration. Moreover, elimination
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Bicyclic peptides have attracted the interest of pharmaceutical companies because of their remarkable properties, putting them on a new path in medicine. Their conformational rigidity improves proteolytic stability and leads to rapid penetration into tissues via any possible route of administration. Moreover, elimination of renal metabolism is of great importance, for example, for people with a history of liver diseases. In addition, each ring can function independently, making bicyclic peptides extremely versatile molecules for further optimization. In this paper, we compared the potentiometric and spectroscopic properties studied by UV–vis, MCD, and EPR of four synthetic analogues of the bi-cyclic peptide c(PKKHP-c(CFWKTC)-PKKH) (BCL). In particular, we correlated the structural and spectral properties of complexes with coordinating abilities toward Cu(II) ions of MCL1 (Ac-PKKHPc(CFWKTC)PKKH-NH2) that contains the unbinding cycle and N- and C-terminal linear parts with two histidine residues, one per part; two monocyclic ligands containing one histidine residue, both in the N-terminal position, i.e., MCL2 (Ac-PKKHPc(CFWKTC)PKKS-NH2) and in the C-terminal position, i.e., MCL3 (Ac-PKKSPc(CFWKTC)PKKH-NH2), respectively; and the linear structure LNL (Ac-PKKHPSFWKTSPKKH-NH2). Potentiometric results have shown that the bicyclic structure promotes the involvement of the side chain imidazole donors in Cu(II) binding. On the other hand, the results obtained for the mono-cyclic analogues lead to the conclusion that the coordination of the histidine moiety as an anchoring group is promoted by its location in the peptide sequence further from the nonbinding cycle, strongly influencing the involvement of the amide donors in Cu(II) coordination.
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(This article belongs to the Special Issue Peptide and Peptidomimetic: Synthesis, Purification and Characterization)
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Open AccessArticle
Functional Characterization of F3H Gene and Optimization of Dihydrokaempferol Biosynthesis in Saccharomyces cerevisiae
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Qinyi Chen, Dandan Song, Xiaoyan Sun, Yulong Tian, Zecheng Yan, Ting Min, Hongxun Wang and Limei Wang
Molecules 2024, 29(10), 2196; https://doi.org/10.3390/molecules29102196 (registering DOI) - 08 May 2024
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The 1092 bp F3H gene from Trapa bispinosa Roxb., which was named TbF3H, was cloned and it encodes 363 amino acids. Bioinformatic and phylogenetic tree analyses revealed the high homology of TbF3H with flavanone 3-hydroxylase from other plants. A functional analysis showed that
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The 1092 bp F3H gene from Trapa bispinosa Roxb., which was named TbF3H, was cloned and it encodes 363 amino acids. Bioinformatic and phylogenetic tree analyses revealed the high homology of TbF3H with flavanone 3-hydroxylase from other plants. A functional analysis showed that TbF3H of Trapa bispinosa Roxb. encoded a functional flavanone 3-hydroxylase; it catalyzed the formation of dihydrokaempferol (DHK) from naringenin in S. cerevisiae. The promoter strengths were compared by fluorescence microscopy and flow cytometry detection of the fluorescence intensity of the reporter genes initiated by each constitutive promoter (FITC), and DHK production reached 216.7 mg/L by the promoter adjustment strategy and the optimization of fermentation conditions. The results presented in this study will contribute to elucidating DHK biosynthesis in Trapa bispinosa Roxb.
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Open AccessArticle
Mercury Adsorption and Oxidation Performance of an Iron-Based Oxygen Carrier during Coal Chemical Looping Process
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Guochao Hu, Shuju Zhao, Minggang Gao and Yongzhuo Liu
Molecules 2024, 29(10), 2195; https://doi.org/10.3390/molecules29102195 (registering DOI) - 08 May 2024
Abstract
During chemical looping combustion (CLC) and chemical looping gasification (CLG) of coal, the release, migration, and speciation of mercury in coal are significantly influenced by oxygen-carrier materials; however, the underlying mechanism remains inadequately addressed. In this work, the effect of a typical iron-based
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During chemical looping combustion (CLC) and chemical looping gasification (CLG) of coal, the release, migration, and speciation of mercury in coal are significantly influenced by oxygen-carrier materials; however, the underlying mechanism remains inadequately addressed. In this work, the effect of a typical iron-based oxygen carrier on the release behavior of mercury from a bituminous coal and a lignite was investigated based on the Ontario-Hydro method. It is found that the effect of the iron-based oxygen carrier is attributed to three aspects: the enhanced release rate of mercury from coal, the adsorption of the released mercury, and the oxidization of gaseous Hg0 into Hg2+. With the increasing temperature, the adsorbance of mercury by the iron-based oxygen carrier decreases, while the oxidation of mercury enhances. Even at 900 °C, the adsorbance of mercury by the oxygen carrier remained at 0.1687 g/g, with a relative content of Hg2+ at 22.55%. Additionally, it was observed that iron-based oxygen carriers can physically absorb both Hg0 and Hg2+, while chemisorption refers to complex-compound formation between the iron-based oxygen carrier and mercury.
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(This article belongs to the Special Issue Recent Advances in Porous Materials)
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Open AccessArticle
Quality and Flavor Difference in Dry-Cured Meat Treated with Low-Sodium Salts: An Emphasis on Magnesium
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Jun Xiang, Xuejiao Wang, Chaofan Guo, Liping Zang, Houde He, Xiaoyu Yin, Jianping Wei and Jianxin Cao
Molecules 2024, 29(10), 2194; https://doi.org/10.3390/molecules29102194 (registering DOI) - 08 May 2024
Abstract
The present study aimed to develop low-sodium curing agents for dry-cured meat products. Four low-sodium formulations (SPMA, SPM, SP, and SM) were used for dry-curing meat. The physicochemical properties and flavor of the dry-cured meat were investigated. The presence of Mg2+ ions
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The present study aimed to develop low-sodium curing agents for dry-cured meat products. Four low-sodium formulations (SPMA, SPM, SP, and SM) were used for dry-curing meat. The physicochemical properties and flavor of the dry-cured meat were investigated. The presence of Mg2+ ions hindered the penetration of Na+ into the meat. The weight loss, moisture content, and pH of all low-sodium salt groups were lower than those of S. Mg2+ addition increased the water activity (Aw) of SPMA, SPM, and SM. Dry-curing meat with low-sodium salts promoted the production of volatile flavor compounds, with Mg2+ playing a more prominent role. Furthermore, low-sodium salts also promoted protein degradation and increased the content of free amino acids in dry-cured meat, especially in SM. Principal component analysis (PCA) showed that the low-sodium salts containing Mg2+ were conducive to improving the quality of dry-cured meat products. Therefore, low-sodium salts enriched with Mg2+ become a desirable low-sodium curing agent for achieving salt reduction in dry-cured meat products.
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(This article belongs to the Topic Research on Extraction Technologies, Analysis Methods and Functional Evaluation of Food Active Components)
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Open AccessArticle
Plant In Vitro Cultures of Coleus scutellarioides (L.) Benth. “Electric Lime” and Possibilities of Modification in the Biosynthesis of Volatile Compounds
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Maciej Jakobina, Jacek Łyczko, Antoni Szumny and Renata Galek
Molecules 2024, 29(10), 2193; https://doi.org/10.3390/molecules29102193 (registering DOI) - 08 May 2024
Abstract
Coleus scutellarioides (L.) Benth. is a globally spread species, known for its characteristic spectacularly colorful leaves of decorative value. Thanks to its rich chemical composition, the plant is used in ethnopharmacology, and it is also regarded as having high medicinal potential. The application
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Coleus scutellarioides (L.) Benth. is a globally spread species, known for its characteristic spectacularly colorful leaves of decorative value. Thanks to its rich chemical composition, the plant is used in ethnopharmacology, and it is also regarded as having high medicinal potential. The application of in vitro cultures enables the acquisition of homogeneous certified material of high quality. Additionally, excluding the effect of biotic and abiotic factors on the plants is a way to fully recognize the influence of phytohormones on the plant morphology and the biosynthetic pathways of compound production. The best way to grow C. scutellarioides “Electric Lime” under in vitro conditions is to use the basic MS medium (Murashige and Skoog medium), enriched with naphthyl-1-acetic acid at a concentration of 0.5 mg dm−3. The analysis of volatile compounds demonstrated that the content of volatile compounds in the plants cultivated under in vivo conditions was expressed at a level of 2848.59 µg g−1, whereas in the plants bred in vitro without supplementation with phytohormones, the level was 8191.47 µg g−1. The highest content was noted for copaene, α-pinene, 1-octene-3-ol, α-selinene, sabinen, γ- and δ-cadinene, 3-octanol, and β-pinene. Aroma profiling revealed a lack of boranyl acetate, 2-hexenal, and 2-hexen-1-ol in the plants cultivated under in vivo conditions. Differences were found in the volatile composition between plants bred in vivo and in vitro, with the most significant recorded for the contents of 1-octen-3-ol and 3-octanol. The addition of plant growth regulators into the basic medium under in vitro conditions affected the percentage ratio and contents of specific compounds in plant tissues. The most intense biosynthesis of volatile compounds took place in the plants cultivated on the medium enriched with NAA at 10,579.11 µg g−1, whereas the least intense was noted for plants cultivated on the medium supplemented with BA, where it was recorded at the level of 5610.02 µg g−1. So far, there has been no research published which would pertain to the profiling of volatile compounds performed using the SPME (solid-phase microextraction) technique. Moreover, the very few studies conducted on the chemical composition of these compounds do not mention the specific variety of C. scutellarioides under analysis.
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(This article belongs to the Topic Plants Volatile Compounds)
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Open AccessCommunication
Determination of Sulfites in Dried Fruits by Paper Spray Ionization Tandem Mass Spectrometry
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Donghoon Lee, Heejin Ro, Seoyoung Hwang, Minkyu Lee, Hyebeen Kim, Jaeyoung Heo and Sangwon Cha
Molecules 2024, 29(10), 2192; https://doi.org/10.3390/molecules29102192 (registering DOI) - 08 May 2024
Abstract
Sulfite, a widely used food additive, is subject to regulated labeling. The extraction of sulfite as the stable hydroxymethylsulfonate (HMS) form and its quantitative analysis by liquid chromatography-tandem mass spectrometry (LC-MS/MS) has been recognized for their good sensitivity, selectivity, and versatility across various
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Sulfite, a widely used food additive, is subject to regulated labeling. The extraction of sulfite as the stable hydroxymethylsulfonate (HMS) form and its quantitative analysis by liquid chromatography-tandem mass spectrometry (LC-MS/MS) has been recognized for their good sensitivity, selectivity, and versatility across various food materials. This study aimed to develop a cost-effective and simpler method for sulfite quantitation, while maintaining the superior sensitivity and selectivity of mass spectrometry (MS). To achieve this, we introduced paper spray ionization (PSI), an ambient desorption ionization technique that could achieve the direct measurement of analytes without employing separation. We also employed a novel internal standard (IS) structurally similar to the analyte, replacing the more expensive isotopically labeled IS. Although the PSI-MS/MS method developed in this study exhibited slightly lower analytical performance compared to the conventional LC-MS/MS, it remained effective for sulfite analysis in dried fruits.
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(This article belongs to the Section Analytical Chemistry)
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Open AccessArticle
Identification of New Substrates and Inhibitors of Human CYP2A7
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Rana Azeem Ashraf, Sijie Liu, Clemens Alexander Wolf, Gerhard Wolber and Matthias Bureik
Molecules 2024, 29(10), 2191; https://doi.org/10.3390/molecules29102191 (registering DOI) - 08 May 2024
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CYP2A7 is one of the most understudied human cytochrome P450 enzymes and its contributions to either drug metabolism or endogenous biosynthesis pathways are not understood, as its only known enzymatic activities are the conversions of two proluciferin probe substrates. In addition, the CYP2A7
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CYP2A7 is one of the most understudied human cytochrome P450 enzymes and its contributions to either drug metabolism or endogenous biosynthesis pathways are not understood, as its only known enzymatic activities are the conversions of two proluciferin probe substrates. In addition, the CYP2A7 gene contains four single-nucleotide polymorphisms (SNPs) that cause missense mutations and have minor allele frequencies (MAFs) above 0.5. This means that the resulting amino acid changes occur in the majority of humans. In a previous study, we employed the reference standard sequence (called CYP2A7*1 in P450 nomenclature). For the present study, we created another CYP2A7 sequence that contains all four amino acid changes (Cys311, Glu169, Gly479, and Arg274) and labeled it CYP2A7-WT. Thus, it was the aim of this study to identify new substrates and inhibitors of CYP2A7 and to compare the properties of CYP2A7-WT with CYP2A7*1. We found several new proluciferin probe substrates for both enzyme variants (we also performed in silico studies to understand the activity difference between CYP2A7-WT and CYP2A7*1 on specific substrates), and we show that while they do not act on the standard CYP2A6 substrates nicotine, coumarin, or 7-ethoxycoumarin, both can hydroxylate diclofenac (as can CYP2A6). Moreover, we found ketoconazole, 1-benzylimidazole, and letrozole to be CYP2A7 inhibitors.
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Open AccessReview
Sources of Carotenoids in Amazonian Fruits
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Orquidea Vasconcelos dos Santos, Rosely Carvalho do Rosário and Barbara E. Teixeira-Costa
Molecules 2024, 29(10), 2190; https://doi.org/10.3390/molecules29102190 (registering DOI) - 08 May 2024
Abstract
Epidemiological studies have shown that a diet rich in bioactive components significantly reduces cardiovascular disease incidence and mortality. In this sense, there is a need for meta-analytical research that confirms this phenomenon and increases specific knowledge about certain bioactive compounds such as carotenoids.
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Epidemiological studies have shown that a diet rich in bioactive components significantly reduces cardiovascular disease incidence and mortality. In this sense, there is a need for meta-analytical research that confirms this phenomenon and increases specific knowledge about certain bioactive compounds such as carotenoids. Thus, this systematic review and meta-analysis aim to disseminate knowledge about the sources of carotenoids in fruit consumed in the north of Brazil which are outside the Brazilian trade balance. A systematic review and a meta-analysis following the PRISMA guidelines were conducted based on a random effects synthesis of multivariable-adjusted relative risks (RRs). Searches of seven sources were carried out, including PubMed, Science Direct from Elsevier, Web of Science, Scielo, Eric Research and Google Scholar databases. The systematic review was guided by a systematic review protocol based on the POT strategy (population, outcome and type of study) adapted for use in this research. Mendeley was a resource used to organize and manage references and exclude duplicates of studies selected for review. In this review, we present the potential bioactive compounds concentrated in little-known fruit species from the Amazon and their benefits. Consuming fruits that are rich in notable constituents such as carotenoids is important for the prevention of chronic non-communicable diseases through anti-inflammatory and anticoagulant properties, as well as antivirals, immunomodulators and antioxidants agents that directly affect the immune response.
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(This article belongs to the Section Natural Products Chemistry)
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Open AccessArticle
Fabrication of Nitrogen Based Magnetic Conjugated Microporous Polymer for Efficient Extraction of Neonicotinoids in Water Samples
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Zhenzhen Xia, Xinghua Teng, Yuqi Cheng, Yujie Huang, Liwen Zheng, Lei Ji and Leilei Wang
Molecules 2024, 29(10), 2189; https://doi.org/10.3390/molecules29102189 (registering DOI) - 08 May 2024
Abstract
Facile and sensitive methods for detecting neonicotinoids (NEOs) in aquatic environments are crucial because they are found in extremely low concentrations in complex matrices. Herein, nitrogen-based magnetic conjugated microporous polymers (Fe3O4@N-CMP) with quaternary ammonium groups were synthesized for efficient
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Facile and sensitive methods for detecting neonicotinoids (NEOs) in aquatic environments are crucial because they are found in extremely low concentrations in complex matrices. Herein, nitrogen-based magnetic conjugated microporous polymers (Fe3O4@N-CMP) with quaternary ammonium groups were synthesized for efficient magnetic solid-phase extraction (MSPE) of NEOs from tap water, rainwater, and lake water. Fe3O4@N-CMP possessed a suitable specific surface area, extended π-conjugated system, and numerous cationic groups. These properties endow Fe3O4@N-CMP with superior extraction efficiency toward NEOs. The excellent adsorption capacity of Fe3O4@N-CMP toward NEOs was attributed to its π–π stacking, Lewis acid–base, and electrostatic interactions. The proposed MSPE-HPLC-DAD approach based on Fe3O4@N-CMP exhibited a wide linear range (0.1–200 µg/L), low detection limits (0.3–0.5 µg/L), satisfactory precision, and acceptable reproducibility under optimal conditions. In addition, the established method was effectively utilized for the analysis of NEOs in tap water, rainwater, and lake water. Excellent recoveries of NEOs at three spiked levels were in the range of 70.4 to 122.7%, with RSDs less than 10%. This study provides a reliable pretreatment method for monitoring NEOs in environmental water samples.
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(This article belongs to the Special Issue Chemical Technologies for Environmental Analysis and Pollution Removal)
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Open AccessReview
Polymer-Supported Heterogeneous Fenton Catalysts for the Environmental Remediation of Wastewater
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Bakhta Bouzayani and Maria Ángeles Sanromán
Molecules 2024, 29(10), 2188; https://doi.org/10.3390/molecules29102188 (registering DOI) - 08 May 2024
Abstract
Materials based on polymer hydrogels have demonstrated potential as innovative Fenton catalysts for treating water. However, developing these polymer-supported catalysts with robust stability presents a significant challenge. This paper explores the development and application of polymer-supported heterogeneous Fenton catalysts for the environmental remediation
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Materials based on polymer hydrogels have demonstrated potential as innovative Fenton catalysts for treating water. However, developing these polymer-supported catalysts with robust stability presents a significant challenge. This paper explores the development and application of polymer-supported heterogeneous Fenton catalysts for the environmental remediation of wastewater, emphasizing the enhancement of metal incorporation into catalysts for improved efficiency. The study begins with an introduction to the heterogeneous Fenton process and its relevance to wastewater treatment. It further delves into the specifics of polymer-supported heterogeneous Fenton catalysts, focusing on iron oxide, copper complexes/nanoparticles, and ruthenium as key components. The synthesis methods employed to prepare these catalysts are discussed, highlighting the innovative approaches to achieve substantial metal incorporation. Operational parameters such as catalyst dosage, pollutant concentration, and the effect of pH on the process efficiency are thoroughly examined. The catalytic performance is evaluated, providing insights into the effectiveness of these catalysts in degrading pollutants. Recent developments in the field are reviewed, showcasing advancements in catalyst design and application. The study also addresses the stability and reusability of polymer-supported heterogeneous Fenton catalysts, critical factors for their practical application in environmental remediation. Environmental applications are explored, demonstrating the potential of these catalysts in addressing various pollutants. The Conclusions offers future perspectives, underlining the ongoing challenges and opportunities in the field, and the importance of further research to enhance the efficacy and sustainability of polymer-supported heterogeneous Fenton catalysts for wastewater treatment.
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(This article belongs to the Special Issue Polymers for Environmental Remediation and Catalysis)
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Open AccessArticle
Enhanced Production of Erythritol from Glucose by the Newly Obtained UV Mutant Yarrowia lipolytica K1UV15
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Anita Rywińska, Ludwika Tomaszewska-Hetman, Piotr Juszczyk, Magdalena Rakicka-Pustułka, Adam Bogusz and Waldemar Rymowicz
Molecules 2024, 29(10), 2187; https://doi.org/10.3390/molecules29102187 (registering DOI) - 08 May 2024
Abstract
Erythritol is a polyol with a sweet taste but low energy value. Thanks to its valuable properties, as well as growing social awareness and nutritional trends, its popularity is growing rapidly. The aim of this study was to increase the effectiveness of erythritol
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Erythritol is a polyol with a sweet taste but low energy value. Thanks to its valuable properties, as well as growing social awareness and nutritional trends, its popularity is growing rapidly. The aim of this study was to increase the effectiveness of erythritol production from glucose using new UV mutants of the yeast Yarrowia lipolytica obtained in the Wratislavia K1 strain. The ability of the new strains to biosynthesize erythritol and utilize this polyol was examined in shake-flask cultures and fed-batch processes conducted in a stirred tank reactor with a total glucose concentration of 300 and 400 g/L. The Wratislavia K1 strain produced erythritol most efficiently (97.5 g/L; 192 h) at an initial glucose concentration of 250 g/L (total: 300 g/L). New strains were assessed under such conditions, and it was noted that the highest erythritol concentration (145 g/L; 183 h) was produced by the K1UV15 strain. A significant improvement in the erythritol biosynthesis efficiency (148 g/L; 150 h) was achieved upon the increase in (NH4)2SO4 to 3.6 g/L. Further, in the culture with such a concentration of the nitrogen source and increased total glucose level (400 g/L), the K1UV15 strain produced 226 g/L of erythritol within 281 h.
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(This article belongs to the Special Issue Production and Modification of Functional Compounds by Microbial Cell Factories)
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Open AccessArticle
In Situ Carbon-Confined MoSe2 Catalyst with Heterojunction for Highly Selective CO2 Hydrogenation to Methanol
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Yanyang Sun, Linfei Xiao and Wei Wu
Molecules 2024, 29(10), 2186; https://doi.org/10.3390/molecules29102186 (registering DOI) - 08 May 2024
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The synthesis of methanol from CO2 hydrogenation is an effective measure to deal with global climate change and an important route for the chemical fixation of CO2. In this work, carbon-confined MoSe2 (MoSe2@C) catalysts were prepared by
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The synthesis of methanol from CO2 hydrogenation is an effective measure to deal with global climate change and an important route for the chemical fixation of CO2. In this work, carbon-confined MoSe2 (MoSe2@C) catalysts were prepared by in situ pyrolysis using glucose as a carbon source. The physico-chemical properties and catalytic performance of CO2 hydrogenation to yield methanol were compared with MoSe2 and MoSe2/C. The results of the structure characterization showed MoSe2 displayed few layers and a small particle size. Owing to the synergistic effect of the Mo2C-MoSe2 heterojunction and in situ carbon doping, MoSe2@C with a suitable C/Mo mole ratio in the precursor showed excellent catalytic performance in the synthesis of methanol from CO2 hydrogenation. Under the optimal catalyst MoSe2@C-55, the selectivity of methanol reached 93.7% at a 9.7% conversion of CO2 under optimized reaction conditions, and its catalytic performance was maintained without deactivation during a continuous reaction of 100 h. In situ diffuse infrared Fourier transform spectroscopy studies suggested that formate and CO were the key intermediates in CO2 hydrogenation to methanol.
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Open AccessArticle
The Simultaneous Efficient Recovery of Ammonia Nitrogen and Phosphate Resources in the Form of Struvite: Optimization and Potential Applications for the Electrochemical Reduction of NO3−
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Liping Li, Jingtao Bi, Mengmeng Sun, Shizhao Wang, Xiaofu Guo, Fei Li, Jie Liu and Yingying Zhao
Molecules 2024, 29(10), 2185; https://doi.org/10.3390/molecules29102185 - 08 May 2024
Abstract
In response to the need for improvement in the utilization of ammonium-rich solutions after the electrochemical reduction of nitrate (NO3−–RR), this study combined phosphorus-containing wastewater and adopted the electrochemical precipitation method for the preparation of struvite (MAP) to simultaneously recover
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In response to the need for improvement in the utilization of ammonium-rich solutions after the electrochemical reduction of nitrate (NO3−–RR), this study combined phosphorus-containing wastewater and adopted the electrochemical precipitation method for the preparation of struvite (MAP) to simultaneously recover nitrogen and phosphorus resources. At a current density of 5 mA·cm−2 and an initial solution pH of 7.0, the recovery efficiencies for nitrogen and phosphorus can reach 47.15% and 88.66%, respectively. Under various experimental conditions, the generated struvite (MgNH4PO4·6H2O) exhibits a typical long prismatic structure. In solutions containing nitrate and nitrite, the coexisting ions have no significant effect on the final product, struvite. Finally, the characterization of the precipitate product by X-ray diffraction (XRD) revealed that its main component is struvite, with a high purity reaching 93.24%. Overall, this system can effectively recover ammonium nitrogen from the NO3−–RR solution system after nitrate reduction, with certain application prospects for the recovery of ammonium nitrogen and phosphate.
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(This article belongs to the Special Issue Wastewater Treatment: Functional Materials and Advanced Technology, 2nd Edition)
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Open AccessArticle
Metabolism, Disposition, Excretion, and Potential Transporter Inhibition of 7–16, an Improving 5-HT2A Receptor Antagonist and Inverse Agonist for Parkinson’s Disease
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Zhengping Hu, Wenyan Wang, Huijie Yang, Fengjuan Zhao, Chunjie Sha, Wei Mi, Shuying Yin, Hongbo Wang, Jingwei Tian and Liang Ye
Molecules 2024, 29(10), 2184; https://doi.org/10.3390/molecules29102184 - 08 May 2024
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Compound 7–16 was designed and synthesized in our previous study and was identified as a more potential selective 5-HT2A receptor antagonist and inverse agonist for treating Parkinson’s disease psychosis (PDP). Then, the metabolism, disposition, and excretion properties of 7–16 and its potential
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Compound 7–16 was designed and synthesized in our previous study and was identified as a more potential selective 5-HT2A receptor antagonist and inverse agonist for treating Parkinson’s disease psychosis (PDP). Then, the metabolism, disposition, and excretion properties of 7–16 and its potential inhibition on transporters were investigated in this study to highlight advancements in the understanding of its therapeutic mechanisms. The results indicate that a total of 10 metabolites of 7–16/[14C]7–16 were identified and determined in five species of liver microsomes and in rats using UPLC-Q Exactive high-resolution mass spectrometry combined with radioanalysis. Metabolites formed in human liver microsomes could be covered by animal species. 7–16 is mainly metabolized through mono-oxidation (M470-2) and N-demethylation (M440), and the CYP3A4 isozyme was responsible for both metabolic reactions. Based on the excretion data in bile and urine, the absorption rate of 7–16 was at least 74.7%. 7–16 had weak inhibition on P-glycoprotein and no effect on the transport activity of OATP1B1, OATP1B3, OAT1, OAT3, and OCT2 transporters. The comprehensive pharmacokinetic properties indicate that 7–16 deserves further development as a new treatment drug for PDP.
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Open AccessArticle
Study on Preparation of Calcium-Based Modified Coal Gangue and Its Adsorption Dye Characteristics
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Yihan Wang, Yanrong Dong, Junli Shao, Zilong Zhao and Hongyu Zhai
Molecules 2024, 29(10), 2183; https://doi.org/10.3390/molecules29102183 (registering DOI) - 07 May 2024
Abstract
Efficient and thorough treatment of dye wastewater is essential to achieve ecological harmony. In this study, a new type of calcium-based modified coal gangue (Ca-CG) was prepared by using solid waste coal gangue as raw material and a CaCl2 modifier, which was
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Efficient and thorough treatment of dye wastewater is essential to achieve ecological harmony. In this study, a new type of calcium-based modified coal gangue (Ca-CG) was prepared by using solid waste coal gangue as raw material and a CaCl2 modifier, which was used for the removal of malachite green, methylene blue, crystal violet, methyl violet and other dyes in water. When the dosage of Ca-CG was 1–5 g/L, the dosage of Ca-CG was the main factor affecting the dye adsorption effect. The adsorption effects of Ca-CG on four dyes were as follows: malachite green > crystal violet > methylene blue > methyl violet. Kinetics, isotherms and thermodynamic analysis showed that the adsorption of malachite green, methyl blue, crystal violet and methyl violet by Ca-CG fitted the second-order kinetic model, and adsorption with chemical reaction is the main process. The adsorption of four dyes by Ca-CG conformed to the Freundlich model, which is dominated by multi-molecular layer adsorption, and the adsorption was easy to carry out. The adsorption process of Ca-CG on the four dyes was spontaneous. The results of FTIR, XRD and SEM showed that the calcium-based materials such as lipscombite and dolomite were the key to the adsorption of malachite green by Ca-CG, and the main mechanisms for the adsorption of malachite green by Ca-CG are surface precipitation, electrostatic action, and chelation reaction. Ca-CG adsorption has great potential for the removal of dye wastewater.
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(This article belongs to the Special Issue Polymers Based Materials for Water Treatment)
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Open AccessArticle
High-Efficiency Ag-Modified ZnO/g-C3N4 Photocatalyst with 1D-0D-2D Morphology for Methylene Blue Degradation
by
Shuyao Qiu and Jin Li
Molecules 2024, 29(10), 2182; https://doi.org/10.3390/molecules29102182 - 07 May 2024
Abstract
Photocatalysts with different molar ratios of Ag-modified ZnO to g-C3N4 were prepared through an electrostatic self-assembly method and characterized through techniques such as X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. The resulting Ag-ZnO/g-C3N4 photocatalysts
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Photocatalysts with different molar ratios of Ag-modified ZnO to g-C3N4 were prepared through an electrostatic self-assembly method and characterized through techniques such as X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. The resulting Ag-ZnO/g-C3N4 photocatalysts exhibited a unique 1D-0D-2D morphology and Z-type heterojunction. Moreover, g-C3N4 nanosheets with large layer spacing were prepared using acid treatment and thermal stripping methods. The Z-type heterostructure and localized surface plasmon resonance effect of Ag nanowires enabled high-speed electron transfer between the materials, while retaining large amounts of active substances, and broadened the light response range. Because of these features, the response current of the materials improved, and their impedance and photoluminescence reduced. Among the synthesized photocatalysts, 0.05Ag-ZnO/g-C3N4 (molar ratio of g-C3N4/ZnO: 0.05) exhibited the highest photocatalytic performance under UV–visible light. It degraded 98% of methylene blue in just 30 min, outperforming both g-C3N4 (21% degradation in 30 min) and Ag-ZnO (84% degradation in 30 min). In addition, 0.05Ag-ZnO/g-C3N4 demonstrated high cycling stability.
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(This article belongs to the Section Materials Chemistry)
Open AccessArticle
Development of a Multiplexing Injector for Gas Chromatography for the Time-Resolved Analysis of Volatile Emissions from Lithium-Ion Batteries
by
Maria Antoniadou, Valentin Schierer, Daniela Fontana, Jürgen Kahr and Erwin Rosenberg
Molecules 2024, 29(10), 2181; https://doi.org/10.3390/molecules29102181 - 07 May 2024
Abstract
Multiplex sampling, so far mainly used as a tool for S/N ratio improvement in spectroscopic applications and separation techniques, has been investigated here for its potential suitability for time-resolved monitoring where chromatograms of transient signals are recorded at intervals much shorter than the
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Multiplex sampling, so far mainly used as a tool for S/N ratio improvement in spectroscopic applications and separation techniques, has been investigated here for its potential suitability for time-resolved monitoring where chromatograms of transient signals are recorded at intervals much shorter than the chromatographic runtime. Different designs of multiplex sample introduction were developed and utilized to analyze lithium-ion battery degradation products under normal or abuse conditions to achieve fast and efficient sample introduction. After comprehensive optimization, measurements were performed on two different GC systems, with either barrier discharge ionization detection (BID) or mass spectrometric detection (MS). Three different injector designs were examined, and modifications in the pertinent hardware components and operational conditions used. The shortest achievable sample introduction time was 50 ms with an interval of 6 s. Relative standard deviations were lower than 4% and 10% for the intra- and inter-day repeatability, respectively. The sample introduction system and column head pressure had to be carefully controlled, as this parameter most critically affects the amount of sample introduced and, thus, detector response. The newly developed sample introduction system was successfully used to monitor volatile degradation products of lithium-ion batteries and demonstrated concentration changes over the course of time of the degradation products (e.g., fluoroethane, acetaldehyde and ethane), as well as for solvents from the battery electrolyte like ethyl carbonate.
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(This article belongs to the Special Issue Special Issue Dedicated to the 60 Years of the Laboratory of Analytical Chemistry of the School of Chemistry of the Aristotle University of Thessaloniki)
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Phase Transition Thermodynamics of 1,3,5-Tris-(α-naphthyl)benzene: Theory and Experiment
by
Mikhail I. Yagofarov, Dmitrii N. Bolmatenkov, Airat A. Notfullin, Andrey A. Sokolov, Ilya S. Balakhontsev, Timur A. Mukhametzyanov and Boris N. Solomonov
Molecules 2024, 29(10), 2180; https://doi.org/10.3390/molecules29102180 - 07 May 2024
Abstract
1,3,5-Tris-(α-naphthyl)benzene is an organic non-electrolyte with notable stability of an amorphous phase. Its glassy and supercooled liquid states were previously studied by spectroscopic and calorimetric methods. Despite the continuing interest in its amorphous state and, particularly, vapor-deposited glasses, the thermodynamic parameters of the
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1,3,5-Tris-(α-naphthyl)benzene is an organic non-electrolyte with notable stability of an amorphous phase. Its glassy and supercooled liquid states were previously studied by spectroscopic and calorimetric methods. Despite the continuing interest in its amorphous state and, particularly, vapor-deposited glasses, the thermodynamic parameters of the vaporization of 1,3,5-tris-(α-naphthyl)benzene have not been obtained yet. Likewise, the reliable evaluation of the thermodynamic parameters of fusion below the melting point, required to establish the thermodynamic state of its glass, is still an unsolved problem. In this work, the heat capacities of crystalline and liquid phases, the temperature dependence of the saturated vapor pressures, fusion and vaporization enthalpies were determined using differential and fast scanning calorimetry and were verified using the estimates based on solution calorimetry. The structural features of 1,3,5-tris-(α-naphthyl)benzene are discussed based on the computations performed and the data on the molecular refractivity. The consistency between the values obtained by independent techniques was demonstrated.
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(This article belongs to the Special Issue Thermodynamics of Organic Materials)
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Advances in Extraction Protocols, Degradation Methods, and Bioactivities of Proanthocyanidins
by
Lishan Liang, Yingjie Liu, Liyan Wu, Luo Weng, Honghao Qiu, Wenting Zhong and Fanxin Meng
Molecules 2024, 29(10), 2179; https://doi.org/10.3390/molecules29102179 - 07 May 2024
Abstract
Proanthocyanidins, natural polyphenolic compounds abundantly present in plants, exhibit diverse bioactivities, including antioxidative, anti-inflammatory, and antibacterial effects. These bioactivities are intricately linked to the degree of polymerization of these compounds. Through a comprehensive analysis of recent domestic and international research, this article synthesizes
[...] Read more.
Proanthocyanidins, natural polyphenolic compounds abundantly present in plants, exhibit diverse bioactivities, including antioxidative, anti-inflammatory, and antibacterial effects. These bioactivities are intricately linked to the degree of polymerization of these compounds. Through a comprehensive analysis of recent domestic and international research, this article synthesizes the latest advancements in the extraction process, degradation methods, as well as the biological activities and underlying mechanisms of proanthocyanidins. Furthermore, future research endeavors should prioritize the refinement of extraction techniques, the elucidation of bioactive mechanisms, and the development of formulations with enhanced potency. This will maximize the utilization of proanthocyanidins across diverse applications.
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(This article belongs to the Section Natural Products Chemistry)
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