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Editor’s Choice Articles

Editor’s Choice articles are based on recommendations by the scientific editors of MDPI journals from around the world. Editors select a small number of articles recently published in the journal that they believe will be particularly interesting to readers, or important in the respective research area. The aim is to provide a snapshot of some of the most exciting work published in the various research areas of the journal.

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37 pages, 6908 KiB  
Review
A Concise Review on Porous Adsorbents for Benzene and Other Volatile Organic Compounds
by Jerzy Choma, Barbara Szczęśniak, Adam Kapusta and Mietek Jaroniec
Molecules 2024, 29(23), 5677; https://doi.org/10.3390/molecules29235677 - 30 Nov 2024
Cited by 2 | Viewed by 2289
Abstract
Emissions of volatile organic compounds (VOCs) such as benzene, toluene, xylene, styrene, hexane, tetrachloroethylene, acetone, acetaldehyde, formaldehyde, isopropanol, etc., increase dramatically with accelerated industrialization and economic growth. Most VOCs cause serious environmental pollution and threaten human health due to their toxic and carcinogenic [...] Read more.
Emissions of volatile organic compounds (VOCs) such as benzene, toluene, xylene, styrene, hexane, tetrachloroethylene, acetone, acetaldehyde, formaldehyde, isopropanol, etc., increase dramatically with accelerated industrialization and economic growth. Most VOCs cause serious environmental pollution and threaten human health due to their toxic and carcinogenic nature. Adsorption on porous materials is considered one of the most promising technologies for VOC removal due to its cost-effectiveness, operational flexibility, and low energy consumption. This review aims to provide a comprehensive understanding of VOC adsorption on various porous adsorbents and indicate future research directions in this field. It is focused on (i) the molecular characterization of structures, polarity, and boiling points of VOCs, (ii) the adsorption mechanisms and adsorption interactions in the physical, chemical, and competitive adsorption of VOCs on adsorbents, and (iii) the favorable characteristics of materials for VOCs adsorption. Porous adsorbents that would play an important role in the removal of benzene and other VOCs are presented in detail, including carbon-based materials (activated carbons, active carbon fibers, ordered mesoporous carbons, and graphene-based materials), metal-organic frameworks, covalent organic frameworks, zeolites, and siliceous adsorbents. Finally, the challenges and prospects related to the removal of VOCs via adsorption are pointed out. Full article
(This article belongs to the Special Issue Design and Synthesis of Novel Adsorbents for Pollutant Removal)
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49 pages, 18308 KiB  
Review
Targeting Vascular Endothelial Growth Factor Receptor 2 (VEGFR-2): Latest Insights on Synthetic Strategies
by Carolina S. Marques, Pedro Brandão and Anthony J. Burke
Molecules 2024, 29(22), 5341; https://doi.org/10.3390/molecules29225341 - 13 Nov 2024
Cited by 6 | Viewed by 2844
Abstract
Vascular endothelial growth factor receptor 2 (VEGFR-2) is a crucial mediator of angiogenesis, playing a pivotal role in both normal physiological processes and cancer progression. Tumors harness VEGFR-2 signaling to promote abnormal blood vessel growth, which is a key step in the metastasis [...] Read more.
Vascular endothelial growth factor receptor 2 (VEGFR-2) is a crucial mediator of angiogenesis, playing a pivotal role in both normal physiological processes and cancer progression. Tumors harness VEGFR-2 signaling to promote abnormal blood vessel growth, which is a key step in the metastasis process, making it a valuable target for anticancer drug development. While there are VEGFR-2 inhibitors approved for therapeutic use, they face challenges like drug resistance, off-target effects, and adverse side effects, limiting their effectiveness. The quest for new drug candidates with VEGFR-2 inhibitory activity often starts with the selection of key structural motifs present in molecules currently used in clinical practice, expanding the chemical space by generating novel derivatives bearing one or more of these moieties. This review provides an overview of recent advances in the development of novel VEGFR-2 inhibitors, focusing on the synthesis of new drug candidates with promising antiproliferative and VEGFR-2 inhibition activities, organizing them by relevant structural features. Full article
(This article belongs to the Special Issue The Design, Synthesis, and Biological Activity of New Drug Candidates)
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17 pages, 1439 KiB  
Review
Nanoparticle Tracking Analysis: An Effective Tool to Characterize Extracellular Vesicles
by Gabrielle Kowkabany and Yuping Bao
Molecules 2024, 29(19), 4672; https://doi.org/10.3390/molecules29194672 - 1 Oct 2024
Cited by 19 | Viewed by 4553
Abstract
Extracellular vesicles (EVs) are membrane-enclosed particles that have attracted much attention for their potential in disease diagnosis and therapy. However, the clinical translation is limited by the dosing consistency due to their heterogeneity. Among various characterization techniques, nanoparticle tracking analysis (NTA) offers distinct [...] Read more.
Extracellular vesicles (EVs) are membrane-enclosed particles that have attracted much attention for their potential in disease diagnosis and therapy. However, the clinical translation is limited by the dosing consistency due to their heterogeneity. Among various characterization techniques, nanoparticle tracking analysis (NTA) offers distinct benefits for EV characterization. In this review, we will discuss the NTA technique with a focus on factors affecting the results; then, we will review the two modes of the NTA techniques along with suitable applications in specific areas of EV studies. EVs are typically characterized by their size, size distribution, concentration, protein markers, and RNA cargos. The light-scattering mode of NTA offers accurate size, size distribution, and concentration information in solution, which is useful for comparing EV isolation methods, storage conditions, and EV secretion conditions. In contrast, fluorescent mode of NTA allows differentiating EV subgroups based on specific markers. The success of fluorescence NTA heavily relies on fluorescent tags (e.g., types of dyes and labeling methods). When EVs are labeled with disease-specific markers, fluorescence NTA offers an effective tool for disease detection in biological fluids, such as saliva, blood, and serum. Finally, we will discuss the limitations and future directions of the NTA technique in EV characterization. Full article
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56 pages, 2136 KiB  
Review
Unlocking the Potential of Hydrosols: Transforming Essential Oil Byproducts into Valuable Resources
by Heloísa H. S. Almeida, Isabel P. Fernandes, Joana S. Amaral, Alírio E. Rodrigues and Maria-Filomena Barreiro
Molecules 2024, 29(19), 4660; https://doi.org/10.3390/molecules29194660 - 30 Sep 2024
Cited by 7 | Viewed by 3556
Abstract
The global demand for sustainable and non-toxic alternatives across various industries is driving the exploration of naturally derived solutions. Hydrosols, also known as hydrolates, represent a promising yet underutilised byproduct of the extraction process of essential oils (EOs). These aqueous solutions contain a [...] Read more.
The global demand for sustainable and non-toxic alternatives across various industries is driving the exploration of naturally derived solutions. Hydrosols, also known as hydrolates, represent a promising yet underutilised byproduct of the extraction process of essential oils (EOs). These aqueous solutions contain a complex mixture of EO traces and water-soluble compounds and exhibit significant biological activity. To fully use these new solutions, it is necessary to understand how factors, such as distillation time and plant-to-water ratio, affect their chemical composition and biological activity. Such insights are crucial for the standardisation and quality control of hydrosols. Hydrosols have demonstrated noteworthy properties as natural antimicrobials, capable of preventing biofilm formation, and as antioxidants, mitigating oxidative stress. These characteristics position hydrosols as versatile ingredients for various applications, including biopesticides, preservatives, food additives, anti-browning agents, pharmaceutical antibiotics, cosmetic bioactives, and even anti-tumour agents in medical treatments. Understanding the underlying mechanisms of these activities is also essential for advancing their use. In this context, this review compiles and analyses the current literature on hydrosols’ chemical and biological properties, highlighting their potential applications and envisioning future research directions. These developments are consistent with a circular bio-based economy, where an industrial byproduct derived from biological sources is repurposed for new applications. Full article
(This article belongs to the Special Issue Featured Reviews in Applied Chemistry 2.0)
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17 pages, 4803 KiB  
Article
Comparative Investigation of Water-Based CMC and LA133 Binders for CuO Anodes in High-Performance Lithium-Ion Batteries
by Nischal Oli, Sunny Choudhary, Brad R. Weiner, Gerardo Morell and Ram S. Katiyar
Molecules 2024, 29(17), 4114; https://doi.org/10.3390/molecules29174114 - 30 Aug 2024
Cited by 7 | Viewed by 2076
Abstract
Transition metal oxides are considered to be highly promising anode materials for high-energy lithium-ion batteries. While carbon matrices have demonstrated effectiveness in enhancing the electrical conductivity and accommodating the volume expansion of transition metal oxide-based anode materials in lithium-ion batteries (LIBs), achieving an [...] Read more.
Transition metal oxides are considered to be highly promising anode materials for high-energy lithium-ion batteries. While carbon matrices have demonstrated effectiveness in enhancing the electrical conductivity and accommodating the volume expansion of transition metal oxide-based anode materials in lithium-ion batteries (LIBs), achieving an optimized utilization ratio remains a challenging obstacle. In this investigation, we have devised a straightforward synthesis approach to fabricate CuO nano powder integrated with carbon matrix. We found that with the use of a sodium carboxymethyl cellulose (CMC) based binder and fluoroethylene carbonate additives, this anode exhibits enhanced performance compared to acrylonitrile multi-copolymer binder (LA133) based electrodes. CuO@CMC electrodes reveal a notable capacity ~1100 mA h g−1 at 100 mA g−1 following 170 cycles, and exhibit prolonged cycling stability, with a capacity of 450 mA h g−1 at current density 300 mA g−1 over 500 cycles. Furthermore, they demonstrated outstanding rate performance and reduced charge transfer resistance. This study offers a viable approach for fabricating electrode materials for next-generation, high energy storage devices. Full article
(This article belongs to the Special Issue Advanced Nanomaterials for Energy Storage Devices)
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20 pages, 4858 KiB  
Review
Overcoming Cancer Drug Resistance with Nanoparticle Strategies for Key Protein Inhibition
by Hyeonji Yoo, Yeonjin Kim, Jinseong Kim, Hanhee Cho and Kwangmeyung Kim
Molecules 2024, 29(17), 3994; https://doi.org/10.3390/molecules29173994 - 23 Aug 2024
Cited by 12 | Viewed by 2747
Abstract
Drug resistance remains a critical barrier in cancer therapy, diminishing the effectiveness of chemotherapeutic, targeted, and immunotherapeutic agents. Overexpression of proteins such as B-cell lymphoma 2 (Bcl-2), inhibitor of apoptosis proteins (IAPs), protein kinase B (Akt), and P-glycoprotein (P-gp) in various cancers leads [...] Read more.
Drug resistance remains a critical barrier in cancer therapy, diminishing the effectiveness of chemotherapeutic, targeted, and immunotherapeutic agents. Overexpression of proteins such as B-cell lymphoma 2 (Bcl-2), inhibitor of apoptosis proteins (IAPs), protein kinase B (Akt), and P-glycoprotein (P-gp) in various cancers leads to resistance by inhibiting apoptosis, enhancing cell survival, and expelling drugs. Although several inhibitors targeting these proteins have been developed, their clinical use is often hampered by systemic toxicity, poor bioavailability, and resistance development. Nanoparticle-based drug delivery systems present a promising solution by improving drug solubility, stability, and targeted delivery. These systems leverage the Enhanced Permeation and Retention (EPR) effect to accumulate in tumor tissues, reducing off-target toxicity and increasing therapeutic efficacy. Co-encapsulation strategies involving anticancer drugs and resistance inhibitors within nanoparticles have shown potential in achieving coordinated pharmacokinetic and pharmacodynamic profiles. This review discusses the mechanisms of drug resistance, the limitations of current inhibitors, and the advantages of nanoparticle delivery systems in overcoming these challenges. By advancing these technologies, we can enhance treatment outcomes and move towards more effective cancer therapies. Full article
(This article belongs to the Special Issue Featured Reviews in Nanochemistry)
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21 pages, 4153 KiB  
Article
Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling
by Tomasz Jeliński, Maciej Przybyłek, Rafał Różalski, Karolina Romanek, Daniel Wielewski and Piotr Cysewski
Molecules 2024, 29(16), 3841; https://doi.org/10.3390/molecules29163841 - 13 Aug 2024
Cited by 10 | Viewed by 2047
Abstract
Deep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility [...] Read more.
Deep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors. The results demonstrated that solvents based on choline chloride were more effective than those based on betaine. The optimal ratio of hydrogen bond acceptors to donors was found to be 1:2 molar. The addition of water to the DES resulted in a notable enhancement in the solubility of FA. Among the polyols tested, triethylene glycol was the most effective. Hence, DES composed of choline chloride and triethylene glycol (TEG) (1:2) with added water in a 0.3 molar ration is suggested as an efficient alternative to traditional organic solvents like DMSO. In the second part of this report, the affinities of FA in saturated solutions were computed for solute-solute and all solute-solvent pairs. It was found that self-association of FA leads to a cyclic structure of the C28 type, common among carboxylic acids, which is the strongest type of FA affinity. On the other hand, among all hetero-molecular bi-complexes, the most stable is the FA-TEG pair, which is an interesting congruency with the high solubility of FA in TEG containing liquids. Finally, this work combined COSMO-RS modeling with machine learning for the development of a model predicting ferulic acid solubility in a wide range of solvents, including not only DES but also classical neat and binary mixtures. A machine learning protocol developed a highly accurate model for predicting FA solubility, significantly outperforming the COSMO-RS approach. Based on the obtained results, it is recommended to use the support vector regressor (SVR) for screening new dissolution media as it is not only accurate but also has sound generalization to new systems. Full article
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22 pages, 1115 KiB  
Review
A Phenotypic Approach to the Discovery of Potent G-Quadruplex Targeted Drugs
by Stephen Neidle
Molecules 2024, 29(15), 3653; https://doi.org/10.3390/molecules29153653 - 1 Aug 2024
Cited by 12 | Viewed by 3639
Abstract
G-quadruplex (G4) sequences, which can fold into higher-order G4 structures, are abundant in the human genome and are over-represented in the promoter regions of many genes involved in human cancer initiation, progression, and metastasis. They are plausible targets for G4-binding small molecules, which [...] Read more.
G-quadruplex (G4) sequences, which can fold into higher-order G4 structures, are abundant in the human genome and are over-represented in the promoter regions of many genes involved in human cancer initiation, progression, and metastasis. They are plausible targets for G4-binding small molecules, which would, in the case of promoter G4s, result in the transcriptional downregulation of these genes. However, structural information is currently available on only a very small number of G4s and their ligand complexes. This limitation, coupled with the currently restricted information on the G4-containing genes involved in most complex human cancers, has led to the development of a phenotypic-led approach to G4 ligand drug discovery. This approach was illustrated by the discovery of several generations of tri- and tetra-substituted naphthalene diimide (ND) ligands that were found to show potent growth inhibition in pancreatic cancer cell lines and are active in in vivo models for this hard-to-treat disease. The cycles of discovery have culminated in a highly potent tetra-substituted ND derivative, QN-302, which is currently being evaluated in a Phase 1 clinical trial. The major genes whose expression has been down-regulated by QN-302 are presented here: all contain G4 propensity and have been found to be up-regulated in human pancreatic cancer. Some of these genes are also upregulated in other human cancers, supporting the hypothesis that QN-302 is a pan-G4 drug of potential utility beyond pancreatic cancer. Full article
(This article belongs to the Special Issue Bioorganic Chemistry in Europe)
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19 pages, 4692 KiB  
Article
Phytochemical Investigation of Carex praecox Schreb. and ACE-Inhibitory Activity of Oligomer Stilbenes of the Plant
by Csilla Zsuzsanna Dávid, Norbert Kúsz, Orinamhe Godwin Agbadua, Róbert Berkecz, Annamária Kincses, Gabriella Spengler, Attila Hunyadi, Judit Hohmann and Andrea Vasas
Molecules 2024, 29(14), 3427; https://doi.org/10.3390/molecules29143427 - 22 Jul 2024
Cited by 6 | Viewed by 1500
Abstract
Phenolic compounds are the main special metabolites of Cyperaceae species from phytochemical, pharmacological, and chemotaxonomical points of view. The present study focused on the isolation, structure determination, and pharmacological investigation of constituents from Carex praecox. Twenty-six compounds, including lignans, stilbenes, flavonoids, megastigmanes, [...] Read more.
Phenolic compounds are the main special metabolites of Cyperaceae species from phytochemical, pharmacological, and chemotaxonomical points of view. The present study focused on the isolation, structure determination, and pharmacological investigation of constituents from Carex praecox. Twenty-six compounds, including lignans, stilbenes, flavonoids, megastigmanes, chromenes, and phenylpropanoids, were identified from the methanol extract of the plant. Five of these compounds, namely, carexines A–E, are previously undescribed natural products. All compounds were isolated for the first time from C. praecox. The ACE-inhibitory activity of seven stilbenoid compounds was tested, and (–)-hopeaphenol proved to be the most active (IC50 7.7 ± 0.9 μM). The enzyme–kinetic studies revealed a mixed-type inhibition; therefore, domain-specific studies were also conducted. The in silico docking of (–)-hopeaphenol to the ACE affirmed some favorable interactions. In addition, the antiproliferative and antibacterial effects of some compounds were also evaluated. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources III)
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20 pages, 639 KiB  
Review
Recent Advances in the Determination of Major and Trace Elements in Plants Using Inductively Coupled Plasma Optical Emission Spectrometry
by Marin Senila
Molecules 2024, 29(13), 3169; https://doi.org/10.3390/molecules29133169 - 3 Jul 2024
Cited by 12 | Viewed by 3591
Abstract
Interest in measuring major and trace elements in plants has increased in recent years because of growing concerns about the elements’ contribution to daily intakes or the health risks posed by ingesting vegetables contaminated by potentially toxic elements. The recent advances in using [...] Read more.
Interest in measuring major and trace elements in plants has increased in recent years because of growing concerns about the elements’ contribution to daily intakes or the health risks posed by ingesting vegetables contaminated by potentially toxic elements. The recent advances in using inductively coupled plasma atomic emission spectrometry (ICP-OES) to measure major and trace elements in plant samples are reviewed in the present work. The sample preparation before instrumental determination and the main advantages and limitations of ICP-OES are described. New trends in element extraction in liquid solutions using fewer toxic solvents and microextractions are observed in recently published literature. Even though ICP-OES is a well-established and routine technique, recent innovations to increase its performance have been found. Validated methods are needed to ensure the obtaining of reliable results. Much research has focused on assessing principal figures of merit, such as limits of detection, quantification, selectivity, working ranges, precision in terms of repeatability and reproducibility, and accuracy through spiked samples or certified reference materials analysis. According to the published literature, the ICP-OES technique, 50 years after the release of the first commercially available equipment, remains a powerful and highly recommended tool for element determination on a wide range of concentrations. Full article
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18 pages, 1322 KiB  
Review
Zinc Toxicity: Understanding the Limits
by Hannah Schoofs, Joyce Schmit and Lothar Rink
Molecules 2024, 29(13), 3130; https://doi.org/10.3390/molecules29133130 - 1 Jul 2024
Cited by 54 | Viewed by 15600
Abstract
Zinc, a vital trace element, holds significant importance in numerous physiological processes within the body. It participates in over 300 enzymatic reactions, metabolic functions, regulation of gene expression, apoptosis and immune modulation, thereby demonstrating its essential role in maintaining overall health and well-being. [...] Read more.
Zinc, a vital trace element, holds significant importance in numerous physiological processes within the body. It participates in over 300 enzymatic reactions, metabolic functions, regulation of gene expression, apoptosis and immune modulation, thereby demonstrating its essential role in maintaining overall health and well-being. While zinc deficiency is associated with significant health risks, an excess of this trace element can also lead to harmful effects. According to the World Health Organization (WHO), 6.7 to 15 mg per day are referred to be the dietary reference value. An excess of the recommended daily intake may result in symptoms such as anemia, neutropenia and zinc-induced copper deficiency. The European Food Safety Authority (EFSA) defines the tolerable upper intake level (UL) as 25 mg per day, whereas the Food and Drug Administration (FDA) allows 40 mg per day. This review will summarize the current knowledge regarding the calculation of UL and other health risks associated with zinc. For example, zinc intake is not limited to oral consumption; other routes, such as inhalation or topical application, may also pose risks of zinc intoxication. Full article
(This article belongs to the Special Issue Featured Review Papers in Bioorganic Chemistry)
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15 pages, 3065 KiB  
Article
Energetic Aspects and Molecular Mechanism of 3-Nitro-substituted 2-Isoxazolines Formation via Nitrile N-Oxide [3+2] Cycloaddition: An MEDT Computational Study
by Ewa Dresler, Aneta Wróblewska and Radomir Jasiński
Molecules 2024, 29(13), 3042; https://doi.org/10.3390/molecules29133042 - 26 Jun 2024
Cited by 14 | Viewed by 2046
Abstract
Regioselectivity and the molecular mechanism of the [3+2] cycloaddition reaction between nitro-substituted formonitrile N-oxide 1 and electron-rich alkenes were explored on the basis of the wb97xd/6-311+G(d) (PCM) quantum chemical calculations. It was established that the thermodynamic factors allow for the formation of stable [...] Read more.
Regioselectivity and the molecular mechanism of the [3+2] cycloaddition reaction between nitro-substituted formonitrile N-oxide 1 and electron-rich alkenes were explored on the basis of the wb97xd/6-311+G(d) (PCM) quantum chemical calculations. It was established that the thermodynamic factors allow for the formation of stable cycloadducts along all considered models. The analysis of the kinetic parameters of the main processes show that all [3+2] cycloadditions should be realized with full regioselectivity. In all cases, the formation of 5-substituted 3-nitro-2-isoxazolidines is clearly preferred. It is interesting that regiodirection is not determined by the local electrophile/nucleophile interactions but by steric effects. From a mechanistic point of view, all considered reactions should be treated as polar, one-step reactions. All attempts to locate the hypothetical zwitterionic intermediates along the cycloaddition paths were, however, not successful. Full article
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22 pages, 1325 KiB  
Article
Comparing Nutritional Values and Bioactivity of Kefir from Different Types of Animal Milk
by Chiara La Torre, Paolino Caputo, Erika Cione and Alessia Fazio
Molecules 2024, 29(11), 2710; https://doi.org/10.3390/molecules29112710 - 6 Jun 2024
Cited by 12 | Viewed by 3392
Abstract
The growing interest in fermented dairy products is due to their health-promoting properties. The use of milk kefir grains as a starter culture made it possible to obtain a product with a better nutritional and biological profile depending on the type of milk. [...] Read more.
The growing interest in fermented dairy products is due to their health-promoting properties. The use of milk kefir grains as a starter culture made it possible to obtain a product with a better nutritional and biological profile depending on the type of milk. Cow, buffalo, camel, donkey, goat, and sheep milk kefirs were prepared, and the changes in sugar, protein, and phenol content, fatty acid composition, including conjugated linoleic acids (CLAs), as well as antioxidant activity, determined by ABTS and FRAP assays, were evaluated and compared. The protein content of cow, buffalo, donkey, and sheep milk increased after 24 h of fermentation. The fatty acid profile showed a better concentration of saturated and unsaturated lipids in all fermented milks, except buffalo milk. The highest content of beneficial fatty acids, such as oleic, linoleic, and C18:2 conjugated linoleic acid, was found in the cow and sheep samples. All samples showed a better antioxidant capacity, goat milk having the highest value, with no correlation to the total phenolic content, which was highest in the buffalo sample (260.40 ± 5.50 μg GAE/mL). These findings suggested that microorganisms living symbiotically in kefir grains utilize nutrients from different types of milk with varying efficiency. Full article
(This article belongs to the Special Issue New Frontiers in Fermented Products – 2nd Edition)
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17 pages, 1416 KiB  
Article
Exploring Phenolic Compounds Extraction from Saffron (C. sativus) Floral By-Products Using Ultrasound-Assisted Extraction, Deep Eutectic Solvent Extraction, and Subcritical Water Extraction
by Valentina Masala, Stela Jokić, Krunoslav Aladić, Maja Molnar and Carlo Ignazio Giovanni Tuberoso
Molecules 2024, 29(11), 2600; https://doi.org/10.3390/molecules29112600 - 1 Jun 2024
Cited by 10 | Viewed by 2311
Abstract
Saffron (Crocus sativus) floral by-products are a source of phenolic compounds that can be recovered and used in the nutraceutical, pharmaceutical, or cosmetic industries. This study aimed to evaluate the phenolic compounds’ extraction using green extraction techniques (GETs) in saffron floral [...] Read more.
Saffron (Crocus sativus) floral by-products are a source of phenolic compounds that can be recovered and used in the nutraceutical, pharmaceutical, or cosmetic industries. This study aimed to evaluate the phenolic compounds’ extraction using green extraction techniques (GETs) in saffron floral by-products and to explore the influence of selected extraction techniques on the phytochemical composition of the extracts. Specifically, ultrasound-assisted extraction (UAE), subcritical water extraction (SWE), and deep eutectic solvents extraction (DESE) were used. Phenolic compounds were identified with (HR) LC-ESI-QTOF MS/MS analysis, and the quantitative analysis was performed with HPLC-PDA. Concerning the extraction techniques, UAE showed the highest amount for both anthocyanins and flavonoids with 50:50% v/v ethanol/water as solvent (93.43 ± 4.67 mg/g of dry plant, dp). Among SWE, extraction with 96% ethanol and t = 125 °C gave the best quantitative results. The 16 different solvent mixtures used for the DESE showed the highest amount of flavonoids (110.95 ± 5.55–73.25 ± 3.66 mg/g dp), while anthocyanins were better extracted with choline chloride:butane-1,4-diol (16.0 ± 0.80 mg/g dp). Consequently, GETs can be employed to extract the bioactive compounds from saffron floral by-products, implementing recycling and reduction of waste and fitting into the broader circular economy discussion. Full article
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10 pages, 1812 KiB  
Article
SiOx/C Composite Anode for Lithium-Ion Battery with Improved Performance Using Graphene Quantum Dots and Carbon Nanoparticles
by Sung Won Hwang
Molecules 2024, 29(11), 2578; https://doi.org/10.3390/molecules29112578 - 30 May 2024
Cited by 8 | Viewed by 1862
Abstract
In this study, a composite was manufactured by mixing graphene quantum dots, silicon oxide, and carbon nanoparticles, and the characteristics of the anode materials for secondary batteries were examined. To improve the capacity of the graphene quantum dot (GQD) anode material, the added [...] Read more.
In this study, a composite was manufactured by mixing graphene quantum dots, silicon oxide, and carbon nanoparticles, and the characteristics of the anode materials for secondary batteries were examined. To improve the capacity of the graphene quantum dot (GQD) anode material, the added silicon oxide content was varied among 0, 5, 10, 15, and 30 wt%, and carbon nanoparticles were added as a structural stabilizer to alleviate silicon oxide volume expansion. The physical properties of the prepared GQD/SiOx/C composite were investigated through XRD, SEM, EDS, and powder resistance analysis. Additionally, the electrochemical properties of the manufactured composite were observed through an analysis of the charge–discharge cycle, rate, and impedance of a lithium secondary battery. In the GQD/SiOx/C composite, by adding carbon nanoparticles, an internal cavity was formed that can alleviate the volume expansion of silicon oxide, and the carbon nanoparticles and silicon oxide particles were uniformly distributed. The formed internal cavity had a silicon oxide content of 5 wt%. Low initial efficiency was observed, and above 30 wt%, low cycle stability was observed. The GQD/SiOx/C composite with 15 wt% of silicon oxide added showed an initial discharge capacity of 595 mAh/g, a capacity retention rate of 92%, and a rate characteristic of 81 at 2 C/0.1 C. Silicon oxide was added to improve the capacity of the anode material, and carbon nanoparticles were added as a structural stabilizer to buffer the volume change of the silicon oxide. To use GQD/SiOx/C composite as a highly efficient anode material, the optimal silicon oxide content and carbon nanoparticle mechanism as a structural stabilizer were discussed. Full article
(This article belongs to the Section Applied Chemistry)
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22 pages, 5743 KiB  
Article
Potential Large-Scale CO2 Utilisation for Salicylic Acid Production via a Suspension-Based Kolbe–Schmitt Reaction in Toluene
by Omar Mohammad, Jude A. Onwudili and Qingchun Yuan
Molecules 2024, 29(11), 2527; https://doi.org/10.3390/molecules29112527 - 27 May 2024
Cited by 3 | Viewed by 3483
Abstract
Conversion of CO2 into organic chemicals offers a promising route for advancing the circularity of carbon capture, utilisation, and storage in line with the international 2050 Net Zero agenda. The widely known commercialised chemical fixation of CO2 into organic chemicals is [...] Read more.
Conversion of CO2 into organic chemicals offers a promising route for advancing the circularity of carbon capture, utilisation, and storage in line with the international 2050 Net Zero agenda. The widely known commercialised chemical fixation of CO2 into organic chemicals is the century-old Kolbe–Schmitt reaction, which carboxylates phenol (via sodium phenoxide) into salicylic acid. The carboxylation reaction is normally carried out between the gas–solid phases in a batch reactor. The mass and heat transfer limitations of such systems require rather long reaction times and a high pressure of CO2 and are often characterised by the low formation of undesirable side products. To address these drawbacks, a novel suspension-based carboxylation method has been designed and carried out in this present study, where sodium phenoxide is dispersed in toluene to react with CO2. Importantly, the addition of phenol played a critical role in promoting the stoichiometric conversion of phenoxide to salicylic acid. Under the optimal conditions of a phenol/phenoxide molar ratio of 2:1 in toluene, a reaction temperature of 225 °C, a CO2 pressure of 30 bar, a reaction time of 2 h, and stirring at 1000 rpm, an impressive salicylic acid molar yield of 92.68% has been achieved. The reaction mechanism behind this has been discussed. This development provides us with the potential to achieve a carboxylation reaction of phenoxide with CO2 more effectively in a continuous reactor. It can also facilitate the large-scale fixing of CO2 into hydroxy aromatic carboxylic acids, which can be used as green organic chemical feedstocks for making various products, including long-lived polymeric materials. Full article
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23 pages, 3000 KiB  
Article
Comparative Study of Microwave, Pulsed Electric Fields, and High Pressure Processing on the Extraction of Antioxidants from Olive Pomace
by Maria Tsevdou, Athina Ntzimani, Maria Katsouli, George Dimopoulos, Dimitrios Tsimogiannis and Petros Taoukis
Molecules 2024, 29(10), 2303; https://doi.org/10.3390/molecules29102303 - 14 May 2024
Cited by 12 | Viewed by 1637
Abstract
Olive oil production is characterized by large amounts of waste, and yet is considerably highly valued. Olive pomace can serve as a cheap source of bioactive compounds (BACs) with important antioxidant activity. Novel technologies like Pulsed Electric Fields (PEF) and High Pressure (HP) [...] Read more.
Olive oil production is characterized by large amounts of waste, and yet is considerably highly valued. Olive pomace can serve as a cheap source of bioactive compounds (BACs) with important antioxidant activity. Novel technologies like Pulsed Electric Fields (PEF) and High Pressure (HP) and microwave (MW) processing are considered green alternatives for the recovery of BACs. Different microwave (150–600 W), PEF (1–5 kV/cm field strength, 100–1500 pulses/15 µs width), and HP (250–650 MPa) conditions, in various product/solvent ratios, methanol concentrations, extraction temperatures, and processing times were investigated. Results indicated that the optimal MW extraction conditions were 300 W at 50 °C for 5 min using 60% v/v methanol with a product/solvent ratio of 1:10 g/mL. Similarly, the mix of 40% v/v methanol with olive pomace, treated at 650 MPa for the time needed for pressure build-up (1 min) were considered as optimal extraction conditions in the case of HP, while for PEF the optimal conditions were 60% v/v methanol with a product/solvent ratio of 1:10 g/mL, treated at 5000 pulses, followed by 1 h extraction under stirring conditions. Therefore, these alternative extraction technologies could assist the conventional practice in minimizing waste production and simultaneously align with the requirements of the circular bioeconomy concept. Full article
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37 pages, 2176 KiB  
Review
Can Plant Extracts Help Prevent Hair Loss or Promote Hair Growth? A Review Comparing Their Therapeutic Efficacies, Phytochemical Components, and Modulatory Targets
by Joon Yong Choi, Min Young Boo and Yong Chool Boo
Molecules 2024, 29(10), 2288; https://doi.org/10.3390/molecules29102288 - 13 May 2024
Cited by 20 | Viewed by 24313
Abstract
This narrative review aims to examine the therapeutic potential and mechanism of action of plant extracts in preventing and treating alopecia (baldness). We searched and selected research papers on plant extracts related to hair loss, hair growth, or hair regrowth, and comprehensively compared [...] Read more.
This narrative review aims to examine the therapeutic potential and mechanism of action of plant extracts in preventing and treating alopecia (baldness). We searched and selected research papers on plant extracts related to hair loss, hair growth, or hair regrowth, and comprehensively compared the therapeutic efficacies, phytochemical components, and modulatory targets of plant extracts. These studies showed that various plant extracts increased the survival and proliferation of dermal papilla cells in vitro, enhanced cell proliferation and hair growth in hair follicles ex vivo, and promoted hair growth or regrowth in animal models in vivo. The hair growth-promoting efficacy of several plant extracts was verified in clinical trials. Some phenolic compounds, terpenes and terpenoids, sulfur-containing compounds, and fatty acids were identified as active compounds contained in plant extracts. The pharmacological effects of plant extracts and their active compounds were associated with the promotion of cell survival, cell proliferation, or cell cycle progression, and the upregulation of several growth factors, such as IGF-1, VEGF, HGF, and KGF (FGF-7), leading to the induction and extension of the anagen phase in the hair cycle. Those effects were also associated with the alleviation of oxidative stress, inflammatory response, cellular senescence, or apoptosis, and the downregulation of male hormones and their receptors, preventing the entry into the telogen phase in the hair cycle. Several active plant extracts and phytochemicals stimulated the signaling pathways mediated by protein kinase B (PKB, also called AKT), extracellular signal-regulated kinases (ERK), Wingless and Int-1 (WNT), or sonic hedgehog (SHH), while suppressing other cell signaling pathways mediated by transforming growth factor (TGF)-β or bone morphogenetic protein (BMP). Thus, well-selected plant extracts and their active compounds can have beneficial effects on hair health. It is proposed that the discovery of phytochemicals targeting the aforementioned cellular events and cell signaling pathways will facilitate the development of new targeted therapies for alopecia. Full article
(This article belongs to the Special Issue Antioxidant Activity of Natural Products: 2nd Edition)
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28 pages, 2743 KiB  
Review
Innovative Solid-Phase Extraction Strategies for Improving the Advanced Chromatographic Determination of Drugs in Challenging Biological Samples
by Mohammadreza Mahdavijalal, Carmine Petio, Giovanni Staffilano, Roberto Mandrioli and Michele Protti
Molecules 2024, 29(10), 2278; https://doi.org/10.3390/molecules29102278 - 12 May 2024
Cited by 13 | Viewed by 3662
Abstract
In the past few decades, considerable scientific strides have been made in the subject of drug analysis in human biological samples. However, the risk caused by incorrect drug plasma levels in patients still remains an important concern. This review paper attempts to investigate [...] Read more.
In the past few decades, considerable scientific strides have been made in the subject of drug analysis in human biological samples. However, the risk caused by incorrect drug plasma levels in patients still remains an important concern. This review paper attempts to investigate the advances made over the last ten years in common sample preparation techniques (SPT) for biological samples based on solid sorbents, including solid-phase extraction (SPE) and solid-phase micro-extraction (SPME), and in particular in the field of molecularly imprinted polymers (MIPs), including non-stimuli-responsive and stimuli-responsive adsorbents. This class of materials is known as ‘smart adsorbents’, exhibiting tailored responses to various stimuli such as magnetic fields, pH, temperature, and light. Details are provided on how these advanced SPT are changing the landscape of modern drug analysis in their coupling with liquid chromatography-mass spectrometry (LC-MS) analytical techniques, a general term that includes high-performance liquid chromatography (HPLC) and ultra-high performance liquid chromatography (UHPLC), as well as any variation of MS, such as tandem (MS/MS), multiple-stage (MSn), and high-resolution (HRMS) mass spectrometry. Some notes are also provided on coupling with less-performing techniques, such as high-performance liquid chromatography with ultraviolet (HPLC-UV) and diode array detection (HPLC-DAD) detection. Finally, we provide a general review of the difficulties and benefits of the proposed approaches and the future prospects of this research area. Full article
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52 pages, 22828 KiB  
Review
Indole-Based Compounds in the Development of Anti-Neurodegenerative Agents
by Elisabetta Barresi, Emma Baglini, Valeria Poggetti, Jacopo Castagnoli, Doralice Giorgini, Silvia Salerno, Sabrina Taliani and Federico Da Settimo
Molecules 2024, 29(9), 2127; https://doi.org/10.3390/molecules29092127 - 3 May 2024
Cited by 20 | Viewed by 3985
Abstract
Neurodegeneration is a gradual decay process leading to the depletion of neurons in both the central and peripheral nervous systems, ultimately resulting in cognitive dysfunctions and the deterioration of brain functions, alongside a decline in motor skills and behavioral capabilities. Neurodegenerative disorders (NDs) [...] Read more.
Neurodegeneration is a gradual decay process leading to the depletion of neurons in both the central and peripheral nervous systems, ultimately resulting in cognitive dysfunctions and the deterioration of brain functions, alongside a decline in motor skills and behavioral capabilities. Neurodegenerative disorders (NDs) impose a substantial socio-economic strain on society, aggravated by the advancing age of the world population and the absence of effective remedies, predicting a negative future. In this context, the urgency of discovering viable therapies is critical and, despite significant efforts by medicinal chemists in developing potential drug candidates and exploring various small molecules as therapeutics, regrettably, a truly effective treatment is yet to be found. Nitrogen heterocyclic compounds, and particularly those containing the indole nucleus, which has emerged as privileged scaffold, have attracted particular attention for a variety of pharmacological applications. This review analyzes the rational design strategy adopted by different research groups for the development of anti-neurodegenerative indole-based compounds which have the potential to modulate various molecular targets involved in NDs, with reference to the most recent advances between 2018 and 2023. Full article
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32 pages, 8970 KiB  
Review
Defects and Defect Passivation in Perovskite Solar Cells
by Zhanwei Wang, Hongli Gao, Dandan Wu, Junhua Meng, Jinxiang Deng and Min Cui
Molecules 2024, 29(9), 2104; https://doi.org/10.3390/molecules29092104 - 2 May 2024
Cited by 35 | Viewed by 9120
Abstract
Perovskite solar cells have made significant strides in recent years. However, there are still challenges in terms of photoelectric conversion efficiency and long-term stability associated with perovskite solar cells. The presence of defects in perovskite materials is one of the important influencing factors [...] Read more.
Perovskite solar cells have made significant strides in recent years. However, there are still challenges in terms of photoelectric conversion efficiency and long-term stability associated with perovskite solar cells. The presence of defects in perovskite materials is one of the important influencing factors leading to subpar film quality. Adopting additives to passivate defects within perovskite materials is an effective approach. Therefore, we first discuss the types of defects that occur in perovskite materials and the mechanisms of their effect on performance. Then, several types of additives used in perovskite solar cells are discussed, including ionic compounds, organic molecules, polymers, etc. This review provides guidance for the future development of more sustainable and effective additives to improve the performance of solar cells. Full article
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14 pages, 5110 KiB  
Article
Sc-Modified C3N4 Nanotubes for High-Capacity Hydrogen Storage: A Theoretical Prediction
by Shuli Liu, Xiao Tang, Chang He, Tingting Wang, Liying Shang, Mengyuan Wang, Shenbo Yang, Zhenjie Tang and Lin Ju
Molecules 2024, 29(9), 1966; https://doi.org/10.3390/molecules29091966 - 25 Apr 2024
Cited by 8 | Viewed by 1447
Abstract
Utilizing hydrogen as a viable substitute for fossil fuels requires the exploration of hydrogen storage materials with high capacity, high quality, and effective reversibility at room temperature. In this study, the stability and capacity for hydrogen storage in the Sc-modified C3N [...] Read more.
Utilizing hydrogen as a viable substitute for fossil fuels requires the exploration of hydrogen storage materials with high capacity, high quality, and effective reversibility at room temperature. In this study, the stability and capacity for hydrogen storage in the Sc-modified C3N4 nanotube are thoroughly examined through the application of density functional theory (DFT). Our finding indicates that a strong coupling between the Sc-3d orbitals and N-2p orbitals stabilizes the Sc-modified C3N4 nanotube at a high temperature (500 K), and the high migration barrier (5.10 eV) between adjacent Sc atoms prevents the creation of metal clusters. Particularly, it has been found that each Sc-modified C3N4 nanotube is capable of adsorbing up to nine H2 molecules, and the gravimetric hydrogen storage density is calculated to be 7.29 wt%. It reveals an average adsorption energy of −0.20 eV, with an estimated average desorption temperature of 258 K. This shows that a Sc-modified C3N4 nanotube can store hydrogen at low temperatures and harness it at room temperature, which will reduce energy consumption and protect the system from high desorption temperatures. Moreover, charge donation and reverse transfer from the Sc-3d orbital to the H-1s orbital suggest the presence of the Kubas effect between the Sc-modified C3N4 nanotube and H2 molecules. We draw the conclusion that a Sc-modified C3N4 nanotube exhibits exceptional potential as a stable and efficient hydrogen storage substrate. Full article
(This article belongs to the Section Physical Chemistry)
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20 pages, 2188 KiB  
Article
Comparison among Different Green Extraction Methods of Polyphenolic Compounds from Exhausted Olive Oil Pomace and the Bioactivity of the Extracts
by Valter F. R. Martins, Tânia B. Ribeiro, Ana I. Lopes, Manuela E. Pintado, Rui M. S. C. Morais and Alcina M. M. B. Morais
Molecules 2024, 29(9), 1935; https://doi.org/10.3390/molecules29091935 - 24 Apr 2024
Cited by 6 | Viewed by 2065
Abstract
The use of by-products as a source of bioactive compounds with economic added value is one of the objectives of a circular economy. The olive oil industry is a source of olive pomace as a by-product. The olive pomace used in the present [...] Read more.
The use of by-products as a source of bioactive compounds with economic added value is one of the objectives of a circular economy. The olive oil industry is a source of olive pomace as a by-product. The olive pomace used in the present study was the exhausted olive pomace, which is the by-product generated from the air drying and subsequent hexane extraction of residual oil from the olive pomace. The objective was to extract bioactive compounds remaining in this by-product. Various types of green extraction were used in the present study: solvent extraction (water and hydroalcoholic); ultrasound-assisted extraction; Ultra-Turrax-assisted extraction; and enzyme-assisted extraction (cellulase; viscoenzyme). The phenolic profile of each extract was determined using HPLC-DAD and the total phenolic content (TPC) and antioxidant activity (ABTS, DPPH, and ORAC) were determined as well. The results showed significant differences in the yield of extraction among the different methods used, with the enzyme-assisted, with or without ultrasound, extraction presenting the highest values. The ultrasound-assisted hydroethanolic extraction (USAHE) was the method that resulted in the highest content of the identified phenolic compounds: 2.021 ± 0.29 mg hydroxytyrosol/100 mg extract, 0.987 ± 0.09 mg tyrosol/100 mg extract, and 0.121 ± 0.005 mg catechol/100 mg extract. The conventional extraction with water at 50 °C produced the best results for TPC and antioxidant activity of the extracts. The extracts from the USAHE were able to inhibit Gram-positive bacteria, especially Bacillus cereus, showing 67.2% inhibition at 3% extract concentration. Full article
(This article belongs to the Special Issue Plant Sourced Compounds: Extraction, Identification and Bioactivity)
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11 pages, 2444 KiB  
Article
Novel and Sensitive Touchdown Polymerase Chain Reaction Assays for the Detection of Goat and Sheep Milk Adulteration with Cow Milk
by Ariadni Kourkouli, Nikolaos Thomaidis, Marilena Dasenaki and Athina Markou
Molecules 2024, 29(8), 1820; https://doi.org/10.3390/molecules29081820 - 17 Apr 2024
Cited by 8 | Viewed by 2123
Abstract
Milk is the most consumed liquid food in the world due to its high nutritional value and relatively low cost, characteristics that make it vulnerable to adulteration. One of the most common types of milk adulteration involves the undeclared addition of cow’s milk [...] Read more.
Milk is the most consumed liquid food in the world due to its high nutritional value and relatively low cost, characteristics that make it vulnerable to adulteration. One of the most common types of milk adulteration involves the undeclared addition of cow’s milk to milk from other mammalian species, such as goats, sheep, buffalo or donkeys. The incidence of such adulteration not only causes a crisis in terms of commercial market and consumer uncertainty but also poses a risk to public health, as allergies can be triggered by proteins in undeclared cow’s milk. In this study, a specific qualitative touchdown (TD) PCR method was developed to detect the undeclared addition of cow’s milk in goat and sheep milk based on the discrimination of the peak areas of the melting curves after the modification of bovine-specific primers. The developed methodology has high specificity for the DNA templates of other species, such as buffalos and donkeys, and is able to identify the presence of cow’s milk down to 1%. Repeatability was tested at low bovine concentrations of 5% and 1% and resulted in %RSD values of 1.53–2.04 for the goat–cow assay and 2.49–7.16 for the sheep–cow assay, respectively. The application of this method to commercial goat milk samples indicated a high percentage of noncompliance in terms of labeling (50%), while a comparison of the results to rapid immunochromatographic and ELISA kits validated the excellent sensitivity and applicability of the proposed PCR methodology that was able to trace more adulterated samples. The developed assays offer the advantage of multiple detection in a single run, resulting in a cost- and time-efficient method. Future studies will focus on the applicability of these assays in dairy products such as cheese and yogurt. Full article
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13 pages, 9466 KiB  
Article
ZnO-CeO2 Hollow Nanospheres for Selective Determination of Dopamine and Uric Acid
by Yaru Zhang, Xiaoxia Yan, Yifan Chen, Dongmei Deng, Haibo He, Yunyi Lei and Liqiang Luo
Molecules 2024, 29(8), 1786; https://doi.org/10.3390/molecules29081786 - 15 Apr 2024
Cited by 8 | Viewed by 1738
Abstract
ZnO-CeO2 hollow nanospheres have been successfully synthesized via the hard templating method, in which CeO2 is used as the support skeleton to avoid ZnO agglomeration. The synthesized ZnO-CeO2 hollow nanospheres possess a large electrochemically active area and high electron transfer [...] Read more.
ZnO-CeO2 hollow nanospheres have been successfully synthesized via the hard templating method, in which CeO2 is used as the support skeleton to avoid ZnO agglomeration. The synthesized ZnO-CeO2 hollow nanospheres possess a large electrochemically active area and high electron transfer owing to the high specific surface area and synergistic effect of ZnO and CeO2. Due to the above advantages, the resulting ZnO-CeO2 hollow spheres display high sensitivities of 1122.86 μA mM−1 cm−2 and 908.53 μA mM−1 cm−2 under a neutral environment for the selective detection of dopamine and uric acid. The constructed electrochemical sensor shows excellent selectivity, stability and recovery for the selective analysis of dopamine and uric acid in actual samples. This study provides a valuable strategy for the synthesis of ZnO-CeO2 hollow nanospheres via the hard templating method as electrocatalysts for the selective detection of dopamine and uric acid. Full article
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16 pages, 10772 KiB  
Article
Study on the Synthesis, Surface Activity, and Self-Assembly Behavior of Anionic Non-Ionic Gemini Surfactants
by Zhiqiang Man and Wenxiang Wu
Molecules 2024, 29(8), 1725; https://doi.org/10.3390/molecules29081725 - 11 Apr 2024
Cited by 8 | Viewed by 1785
Abstract
The use of surfactants in oil recovery can effectively improve crude oil recovery rate. Due to the enhanced salt and temperature resistance of surfactant molecules by non-ionic chain segments, anionic groups have good emulsifying stability. Currently, there are many studies on anionic non-ionic [...] Read more.
The use of surfactants in oil recovery can effectively improve crude oil recovery rate. Due to the enhanced salt and temperature resistance of surfactant molecules by non-ionic chain segments, anionic groups have good emulsifying stability. Currently, there are many studies on anionic non-ionic surfactants for oil recovery in China, but there is relatively little systematic research on introducing EOs into hydrophobic alkyl chains, especially on their self-assembly behavior. This article proposes a simple and effective synthesis method, using 3-aminopropane sulfonic acid, fatty alcohol polyoxyethylene ether, and epichlorohydrin as raw materials, to insert EO into hydrophobic alkyl chains and synthesize a series of new anionic non-ionic Gemini surfactants (CnEO-5, n = 8, 12, 16). The surface activity, thermodynamic properties, and self-assembly behavior of these surfactants were systematically studied through surface tension, conductivity, steady-state fluorescence probes, transmission electron microscopy, and molecular dynamics simulations. The surface tension test results show that CnEO-5 has high surface activity and is higher than traditional single chain surfactants and structurally similar anionic non-ionic Gemini surfactants. Additionally, thermodynamic parameters (e.g., ΔG°mic ΔH°mic ΔS°mic et al. indicate that CnEO-5 molecules are exothermic and spontaneous during the micellization process. DLS, p-values, and TEM results indicate that anionic non-ionic Gemini surfactants with shorter hydrophobic chains (such as C8EO-5) tend to form larger vesicles in aqueous solutions, which are formed in a tail to tail and staggered manner; Negative non-ionic Gemini surfactants with longer hydrophobic chains (such as C12EO-5, C16EO-5) tend to form small micelles. The test results indicate that CnEO-5 anionic non-ionic Gemini surfactants have certain application prospects in improving crude oil recovery. Full article
(This article belongs to the Special Issue Research Progress of Surfactants)
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13 pages, 1851 KiB  
Article
Green Synthesis of a Molecularly Imprinted Polymer Based on a Novel Thiophene-Derivative for Electrochemical Sensing
by Francesco Gagliani, Tiziano Di Giulio, Sara Grecchi, Tiziana Benincori, Serena Arnaboldi, Cosimino Malitesta and Elisabetta Mazzotta
Molecules 2024, 29(7), 1632; https://doi.org/10.3390/molecules29071632 - 5 Apr 2024
Cited by 9 | Viewed by 2479
Abstract
An environmentally friendly and sustainable approach was adopted to produce a molecularly imprinted polymer (MIP) via electropolymerization, with remarkable electrochemical sensing properties, tested in tyrosine (tyr) detection. The 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphtene (BT2-T4) was chosen as functional monomer and MIP electrosynthesis was [...] Read more.
An environmentally friendly and sustainable approach was adopted to produce a molecularly imprinted polymer (MIP) via electropolymerization, with remarkable electrochemical sensing properties, tested in tyrosine (tyr) detection. The 2,2′-bis(2,2′-bithiophene-5-yl)-3,3′-bithianaphtene (BT2-T4) was chosen as functional monomer and MIP electrosynthesis was carried out via cyclic voltammetry on low-volume (20 μL) screen-printed carbon electrodes (C-SPE) in ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ((BMIM) TFSI). An easy and rapid washing treatment allowed us to obtain the resulting MIP film, directly used for tyr electrochemical detection, carried out amperometrically. The sensor showed a linear response in the concentration range of 15–200 μM, with LOD of 1.04 µM, LOQ of 3.17 μM and good performance in selectivity, stability, and reproducibility. Tyrosine amperometric detection was also carried out in human plasma, resulting in a satisfactory recovery estimation. The work represents the first use of BT2-T4 as a functional monomer for the production of a molecularly imprinted polymer, with a green approach afforded by using a few microliters of a room temperature ionic liquid as an alternative to common organic solvents on screen-printed carbon electrodes, resulting in a valuable system that meets the green chemistry guidelines, which is today an essential criterion in both research and application field. Full article
(This article belongs to the Special Issue Electrochemical Biosensors: From Design to Application)
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21 pages, 7734 KiB  
Review
Water-Soluble Molecular Cages for Biological Applications
by Giovanni Montà-González, Eduardo Ortiz-Gómez, Rocío López-Lima, Guillermo Fiorini, Ramón Martínez-Máñez and Vicente Martí-Centelles
Molecules 2024, 29(7), 1621; https://doi.org/10.3390/molecules29071621 - 4 Apr 2024
Cited by 10 | Viewed by 3427
Abstract
The field of molecular cages has attracted increasing interest in relation to the development of biological applications, as evidenced by the remarkable examples published in recent years. Two key factors have contributed to this achievement: First, the remarkable and adjustable host–guest chemical properties [...] Read more.
The field of molecular cages has attracted increasing interest in relation to the development of biological applications, as evidenced by the remarkable examples published in recent years. Two key factors have contributed to this achievement: First, the remarkable and adjustable host–guest chemical properties of molecular cages make them highly suitable for biological applications. This allows encapsulating therapeutic molecules to improve their properties. Second, significant advances have been made in synthetic methods to create water-soluble molecular cages. Achieving the necessary water solubility is a significant challenge, which in most cases requires specific chemical groups to overcome the inherent hydrophobic nature of the molecular cages which feature the organic components of the cage. This can be achieved by either incorporating water-solubilizing groups with negative/positive charges, polyethylene glycol chains, etc.; or by introducing charges directly into the cage structure itself. These synthetic strategies allow preparing water-soluble molecular cages for diverse biological applications, including cages’ anticancer activity, anticancer drug delivery, photodynamic therapy, and molecular recognition of biological molecules. In the review we describe selected examples that show the main concepts to achieve water solubility in molecular cages and some selected recent biological applications. Full article
(This article belongs to the Section Cross-Field Chemistry)
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22 pages, 3215 KiB  
Article
Thermo-Structural Characterization of Phase Transitions in Amorphous Griseofulvin: From Sub-Tg Relaxation and Crystal Growth to High-Temperature Decomposition
by Roman Svoboda and Kateřina Kozlová
Molecules 2024, 29(7), 1516; https://doi.org/10.3390/molecules29071516 - 28 Mar 2024
Cited by 7 | Viewed by 1277
Abstract
The processes of structural relaxation, crystal growth, and thermal decomposition were studied for amorphous griseofulvin (GSF) by means of thermo-analytical, microscopic, spectroscopic, and diffraction techniques. The activation energy of ~395 kJ·mol−1 can be attributed to the structural relaxation motions described in terms [...] Read more.
The processes of structural relaxation, crystal growth, and thermal decomposition were studied for amorphous griseofulvin (GSF) by means of thermo-analytical, microscopic, spectroscopic, and diffraction techniques. The activation energy of ~395 kJ·mol−1 can be attributed to the structural relaxation motions described in terms of the Tool–Narayanaswamy–Moynihan model. Whereas the bulk amorphous GSF is very stable, the presence of mechanical defects and micro-cracks results in partial crystallization initiated by the transition from the glassy to the under-cooled liquid state (at ~80 °C). A key aspect of this crystal growth mode is the presence of a sufficiently nucleated vicinity of the disrupted amorphous phase; the crystal growth itself is a rate-determining step. The main macroscopic (calorimetrically observed) crystallization process occurs in amorphous GSF at 115–135 °C. In both cases, the common polymorph I is dominantly formed. Whereas the macroscopic crystallization of coarse GSF powder exhibits similar activation energy (~235 kJ·mol−1) as that of microscopically observed growth in bulk material, the activation energy of the fine GSF powder macroscopic crystallization gradually changes (as temperature and/or heating rate increase) from the activation energy of microscopic surface growth (~105 kJ·mol−1) to that observed for the growth in bulk GSF. The macroscopic crystal growth kinetics can be accurately described in terms of the complex mechanism, utilizing two independent autocatalytic Šesták–Berggren processes. Thermal decomposition of GSF proceeds identically in N2 and in air atmospheres with the activation energy of ~105 kJ·mol−1. The coincidence of the GSF melting temperature and the onset of decomposition (both at 200 °C) indicates that evaporation may initiate or compete with the decomposition process. Full article
(This article belongs to the Section Physical Chemistry)
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11 pages, 931 KiB  
Article
Ionic Route to Atmospheric Relevant HO2 and Protonated Formaldehyde from Methanol Cation and O2
by Mauro Satta, Daniele Catone, Mattea Carmen Castrovilli, Francesca Nicolanti and Antonella Cartoni
Molecules 2024, 29(7), 1484; https://doi.org/10.3390/molecules29071484 - 27 Mar 2024
Cited by 2 | Viewed by 1504
Abstract
Gas-phase ion chemistry influences atmospheric processes, particularly in the formation of cloud condensation nuclei by producing ionic and neutral species in the upper troposphere–stratosphere region impacted by cosmic rays. This work investigates an exothermic ionic route to the formation of hydroperoxyl radical (HO [...] Read more.
Gas-phase ion chemistry influences atmospheric processes, particularly in the formation of cloud condensation nuclei by producing ionic and neutral species in the upper troposphere–stratosphere region impacted by cosmic rays. This work investigates an exothermic ionic route to the formation of hydroperoxyl radical (HO2) and protonated formaldehyde from methanol radical cation and molecular oxygen. Methanol, a key atmospheric component, contributes to global emissions and participates in various chemical reactions affecting atmospheric composition. The two reactant species are of fundamental interest due to their role in atmospheric photochemical reactions, and HO2 is also notable for its production during lightning events. Our experimental investigations using synchrotron radiation reveal a fast hydrogen transfer from the methyl group of methanol to oxygen, leading to the formation of CH2OH+ and HO2. Computational analysis corroborates the experimental findings, elucidating the reaction dynamics and hydrogen transfer pathway. The rate coefficients are obtained from experimental data and shows that this reaction is fast and governed by capture theory. Our study contributes to a deeper understanding of atmospheric processes and highlights the role of ion-driven reactions in atmospheric chemistry. Full article
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12 pages, 1943 KiB  
Article
Rearrangement of Arylsulfamates and Sulfates to Para-Sulfonyl Anilines and Phenols
by Yifei Zhou and Alan M. Jones
Molecules 2024, 29(7), 1445; https://doi.org/10.3390/molecules29071445 - 23 Mar 2024
Cited by 3 | Viewed by 1762
Abstract
The C(sp2)-aryl sulfonate functional group is found in bioactive molecules, but their synthesis can involve extreme temperatures (>190 °C or flash vacuum pyrolysis) and strongly acidic reaction conditions. Inspired by the 1917 Tyrer industrial process for a sulfa dye that [...] Read more.
The C(sp2)-aryl sulfonate functional group is found in bioactive molecules, but their synthesis can involve extreme temperatures (>190 °C or flash vacuum pyrolysis) and strongly acidic reaction conditions. Inspired by the 1917 Tyrer industrial process for a sulfa dye that involved an aniline N(sp2)-SO3 intermediate en route to a C(sp2)-SO3 rearranged product, we investigated tributylsulfoammonium betaine (TBSAB) as a milder N-sulfamation to C-sulfonate relay reagent. Initial investigations of a stepwise route involving TBSAB on selected anilines at room temperature enabled the isolation of N(sp2)-sulfamate. Subsequent thermal rearrangement demonstrated the intermediary of a sulfamate en route to the sulfonate; however, it was low-yielding. Investigation of the N-sulfamate to C--sulfonate mechanism through control experiments with variation at the heteroatom positions and kinetic isotope experiments (KIEH/D) confirmed the formation of a key N(sp2)-SO3 intermediate and further confirmed an intermolecular mechanism. Furthermore, compounds without an accessible nitrogen (or oxygen) lone pair did not undergo sulfamation- (or sulfation) -to-sulfonation under these conditions. A one-pot sulfamation and thermal sulfonation reaction was ultimately developed and explored on a range of aniline and heterocyclic scaffolds with high conversions, including N(sp2)-sulfamates (O(sp2)-sulfates) and C(sp2)-sulfonates, in up to 99 and 80% (and 88% for a phenolic example) isolated yield, respectively. Encouragingly, the ability to modulate the ortho-para selectivity of the products obtained was observed under thermal control. A sulfonated analog of the intravenous anesthetic propofol was isolated (88% yield), demonstrating a proof-of-concept modification of a licensed drug alongside a range of nitrogen- and sulfur-containing heterocyclic fragments used in drug discovery. Full article
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33 pages, 4277 KiB  
Review
Glycosylation Modulates the Structure and Functions of Collagen: A Review
by Igor Tvaroška
Molecules 2024, 29(7), 1417; https://doi.org/10.3390/molecules29071417 - 22 Mar 2024
Cited by 19 | Viewed by 9444
Abstract
Collagens are fundamental constituents of the extracellular matrix and are the most abundant proteins in mammals. Collagens belong to the family of fibrous or fiber-forming proteins that self-assemble into fibrils that define their mechanical properties and biological functions. Up to now, 28 members [...] Read more.
Collagens are fundamental constituents of the extracellular matrix and are the most abundant proteins in mammals. Collagens belong to the family of fibrous or fiber-forming proteins that self-assemble into fibrils that define their mechanical properties and biological functions. Up to now, 28 members of the collagen superfamily have been recognized. Collagen biosynthesis occurs in the endoplasmic reticulum, where specific post-translational modification—glycosylation—is also carried out. The glycosylation of collagens is very specific and adds β-d-galactopyranose and β-d-Glcp-(1→2)-d-Galp disaccharide through β-O-linkage to hydroxylysine. Several glycosyltransferases, namely COLGALT1, COLGALT2, LH3, and PGGHG glucosidase, were associated the with glycosylation of collagens, and recently, the crystal structure of LH3 has been solved. Although not fully understood, it is clear that the glycosylation of collagens influences collagen secretion and the alignment of collagen fibrils. A growing body of evidence also associates the glycosylation of collagen with its functions and various human diseases. Recent progress in understanding collagen glycosylation allows for the exploitation of its therapeutic potential and the discovery of new agents. This review will discuss the relevant contributions to understanding the glycosylation of collagens. Then, glycosyltransferases involved in collagen glycosylation, their structure, and catalytic mechanism will be surveyed. Furthermore, the involvement of glycosylation in collagen functions and collagen glycosylation-related diseases will be discussed. Full article
(This article belongs to the Collection Advances in Glycosciences)
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15 pages, 3980 KiB  
Article
Enhancing the Luminescence of La3Mg2NbO9:Mn4+ Phosphor through H3BO3 and Charge Compensator Co-Doping for Use in Plant Growth Lamps
by Zaifa Yang, Ruoxuan Wang, Shuyu Yang, Hongxia Bu and Jingfen Zhao
Molecules 2024, 29(6), 1402; https://doi.org/10.3390/molecules29061402 - 21 Mar 2024
Cited by 9 | Viewed by 1767
Abstract
Mn4+-doped red-light-emitting phosphors have become a research hotspot that can effectively enhance photosynthesis and promote morphogenesis in plants. Herein, the red phosphor La3Mg2NbO9:Mn4+ was synthesized through the solid-state reaction method. The effects of adding [...] Read more.
Mn4+-doped red-light-emitting phosphors have become a research hotspot that can effectively enhance photosynthesis and promote morphogenesis in plants. Herein, the red phosphor La3Mg2NbO9:Mn4+ was synthesized through the solid-state reaction method. The effects of adding H3BO3 and a charge compensator R+ (R = Li, Na, K) on the crystal structure, morphology, quantum efficiency, and luminous performance of the La3Mg2NbO9:Mn4+ phosphor were systematically analyzed, respectively. The results showed that adding H3BO3 flux and a charge compensator improved the quantum efficiency and luminescence intensity. The emission intensity of the phosphor was enhanced about 5.9 times when Li+ was used as the charge compensator, while it was enhanced about 240% with the addition of H3BO3 flux. Remarkably, it was also found that the addition of H3BO3 flux and a charge compensator simultaneously improved the thermal stability at 423 K from 47.3% to 68.9%. The prototype red LED fabricated using the La3Mg2NbO9:Mn4+,H3BO3,Li+ phosphor exhibited a perfect overlap with the phytochrome absorption band for plant growth. All of these results indicate that the La3Mg2NbO9:Mn4+,H3BO3,Li+ phosphor has great potential for use in agricultural plant lighting. Full article
(This article belongs to the Special Issue Organic and Inorganic Luminescent Materials)
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19 pages, 11467 KiB  
Article
Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation
by 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 - 19 Mar 2024
Cited by 11 | Viewed by 2911
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Application of Natural or Synthetic Products in Computer-Aided Drugs)
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27 pages, 5130 KiB  
Review
Rational Design of Magnetic Nanoparticles as T1–T2 Dual-Mode MRI Contrast Agents
by Carlos F. G. C. Geraldes
Molecules 2024, 29(6), 1352; https://doi.org/10.3390/molecules29061352 - 18 Mar 2024
Cited by 20 | Viewed by 4787
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue MRI Contrast Agents: Current Challenges and New Progresses)
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29 pages, 1771 KiB  
Review
Comprehensive Review on Chiral Stationary Phases in Single-Column Simultaneous Chiral–Achiral HPLC Separation Methods
by Lajos Attila Papp, Zoltán István Szabó, Gabriel Hancu, Lénárd Farczádi and Eleonora Mircia
Molecules 2024, 29(6), 1346; https://doi.org/10.3390/molecules29061346 - 18 Mar 2024
Cited by 14 | Viewed by 4560
Abstract
This comprehensive review explores the utilization of chiral stationary phases (CSPs) in the context of single-column simultaneous chiral–achiral high-performance liquid chromatography (HPLC) separation methods. While CSPs have traditionally been pivotal for enantioselective drug analysis, contemporary CSPs often exhibit notable chemoselective properties. Consequently, there [...] Read more.
This comprehensive review explores the utilization of chiral stationary phases (CSPs) in the context of single-column simultaneous chiral–achiral high-performance liquid chromatography (HPLC) separation methods. While CSPs have traditionally been pivotal for enantioselective drug analysis, contemporary CSPs often exhibit notable chemoselective properties. Consequently, there is a discernible trend towards the development of methodologies that enable simultaneous enantio- and chemoselective separations utilizing a single CSP-based chromatographic column. This review provides an exhaustive overview of reported HPLC methods in this domain, with a focus on four major CSP types: cyclodextrin-, glycopeptide antibiotic-, protein-, and polysaccharide-based CSPs. This article delves into the diverse applications of CSPs, encompassing various chromatographic modes such as normal phase (NP), reverse phase (RP), and polar organic (PO). This review critically discusses method development, emphasizing the additional chemoselective separation mechanisms of CSPs. It also explores possibilities for method optimization and development, concluding with future perspectives on this evolving field. Despite the inherent challenges in understanding the retention mechanisms involved in chemoselective separations, this review highlights promising trends and anticipates a growing number of simultaneous enantio- and chemoselective methods in pharmaceutical analyses, pharmacokinetic studies, and environmental sample determinations. Full article
(This article belongs to the Section Analytical Chemistry)
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12 pages, 3510 KiB  
Article
Antibacterial Textile Coating Armoured with Aggregation-Induced Emission Photosensitisers to Prevent Healthcare-Associated Infections
by Resmarani Sahu, Neethu Ninan, Ngoc Huu Nguyen, Jianzhong Wang, Krasimir Vasilev, Vi Khanh Truong and Youhong Tang
Molecules 2024, 29(6), 1209; https://doi.org/10.3390/molecules29061209 - 8 Mar 2024
Cited by 6 | Viewed by 1709
Abstract
In the quest to curtail the spread of healthcare-associated infections, this work showcases the fabrication of a cutting-edge antibacterial textile coating armoured with aggregation-induced emission photosensitisers (AIE PS) to prevent bacterial colonisation on textiles. The adopted methodology includes a multi-step process using plasma [...] Read more.
In the quest to curtail the spread of healthcare-associated infections, this work showcases the fabrication of a cutting-edge antibacterial textile coating armoured with aggregation-induced emission photosensitisers (AIE PS) to prevent bacterial colonisation on textiles. The adopted methodology includes a multi-step process using plasma polymerisation and subsequent integration of AIE PS on their surface. The antibacterial effectiveness of the coating was tested against Pseudomonas aeruginosa and Staphylococcus aureus after light irradiation for 1 h. Furthermore, antibacterial mechanistic studies revealed their ability to generate reactive oxygen species that can damage bacterial cell membrane integrity. The results of this investigation can be used to develop ground-breaking explanations for infection deterrence, principally in situations where hospital fabrics play a critical part in the transmission of diseases. The antibacterial coating for textiles developed in this study holds great promise as an efficient strategy to promote public health and reduce the danger of bacterial diseases through regular contact with fabrics. Full article
(This article belongs to the Special Issue Recent Advances in Organic Luminescent Materials)
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12 pages, 3362 KiB  
Article
Hybrid Green Materials Obtained by PCL Melt Blending with Diatomaceous Earth
by Maria Rosalia Carotenuto, Giuseppe Cavallaro, Ileana Chinnici, Giuseppe Lazzara and Stefana Milioto
Molecules 2024, 29(6), 1203; https://doi.org/10.3390/molecules29061203 - 8 Mar 2024
Cited by 6 | Viewed by 1769
Abstract
In this work, diatomaceous earth (Diat) was explored as filler for polycaprolactone (PCL) to obtain composite green materials with promising viscoelastic and thermal properties. The composites were prepared by blending variable Diat amounts (5, 15 and 50 wt%) with a molten PCL matrix. [...] Read more.
In this work, diatomaceous earth (Diat) was explored as filler for polycaprolactone (PCL) to obtain composite green materials with promising viscoelastic and thermal properties. The composites were prepared by blending variable Diat amounts (5, 15 and 50 wt%) with a molten PCL matrix. The viscoelastic characteristics of PCL/Diat hybrids were studied by Dynamic Mechanical Analysis (DMA) under an oscillatory regime, while the thermal properties were determined by Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). We detected that the presence of Diat enhances the energy storage capacity of PCL for temperatures lower than the polymer melting point. Both DMA and DSC data revealed that the PCL melting temperature is slightly affected by the Diat addition, while the TGA results showed that the thermal stability of the polymer can be significantly improved by mixing PCL with diatomaceous earth. Moreover, we observed that the dispersion of Diat into the matrix favors the crystallization process of PCL. Interestingly, the improvements of PCL properties (elasticity, thermal stability, and crystallinity) are proportional to the Diat concentration of the composites. These findings reflect the interfacial compatibility between PCL and diatomaceous earth. In conclusion, this study highlights that the preparation of PCL/Diat hybrids by melt blending is suitable for the development of composite materials for technological applications, including the remediation of air pollutants within museum environments. Full article
(This article belongs to the Section Inorganic Chemistry)
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17 pages, 3082 KiB  
Article
Synthesis and Antioxidant Activities of Novel Pyrimidine Acrylamides as Inhibitors of Lipoxygenase: Molecular Modeling and In Silico Physicochemical Studies
by Michail Saragatsis and Eleni Pontiki
Molecules 2024, 29(6), 1189; https://doi.org/10.3390/molecules29061189 - 7 Mar 2024
Cited by 8 | Viewed by 2227
Abstract
The pyrimidine ring is present in various biomolecules such as DNA and RNA bases, aminoacids, vitamins, etc. Additionally, many clinically used drugs including methotrexate and risperidone contain the pyrimidine heterocyclic scaffold as well. Pyrimidine derivatives present diverse biological activities including antioxidant and anticancer [...] Read more.
The pyrimidine ring is present in various biomolecules such as DNA and RNA bases, aminoacids, vitamins, etc. Additionally, many clinically used drugs including methotrexate and risperidone contain the pyrimidine heterocyclic scaffold as well. Pyrimidine derivatives present diverse biological activities including antioxidant and anticancer activities and can be considered as privileged scaffolds in drug discovery for the treatment of various diseases. Piperidine pyrimidine amides have gained significant attention due to their enzymatic inhibitory activity. Based on our experience and ongoing investigation on cinnamic acid derivatives, their hybrids and substituted pteridines acting as lipoxygenase inhibitors, antioxidants, anti-cancer, and anti-inflammatory agents a series of novel piperidine pyrimidine cinnamic acids amides have been designed and synthesized. The novel hybrids were studied for their antioxidant and anti-inflammatory potential. They exhibit moderate antioxidant activity in the DPPH assay which may be related to their bulkiness. Moreover, moderate to good lipid peroxidation inhibition potential was measured. With regards to their lipoxygenase inhibitory activity, however, two highly potent inhibitors out of the nine tested derivatives were identified, demonstrating IC50 values of 10.7 μM and 1.1 μM, respectively. Molecular docking studies to the target enzyme lipoxygenase support the experimental results. Full article
(This article belongs to the Special Issue New Strategies and Approaches in Polypharmacology)
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19 pages, 3069 KiB  
Review
Recent Advances in Antibacterial Coatings to Combat Orthopedic Implant-Associated Infections
by Seref Akay and Anan Yaghmur
Molecules 2024, 29(5), 1172; https://doi.org/10.3390/molecules29051172 - 6 Mar 2024
Cited by 24 | Viewed by 5329
Abstract
Implant-associated infections (IAIs) represent a major health burden due to the complex structural features of biofilms and their inherent tolerance to antimicrobial agents and the immune system. Thus, the viable options to eradicate biofilms embedded on medical implants are surgical operations and long-term [...] Read more.
Implant-associated infections (IAIs) represent a major health burden due to the complex structural features of biofilms and their inherent tolerance to antimicrobial agents and the immune system. Thus, the viable options to eradicate biofilms embedded on medical implants are surgical operations and long-term and repeated antibiotic courses. Recent years have witnessed a growing interest in the development of robust and reliable strategies for prevention and treatment of IAIs. In particular, it seems promising to develop materials with anti-biofouling and antibacterial properties for combating IAIs on implants. In this contribution, we exclusively focus on recent advances in the development of modified and functionalized implant surfaces for inhibiting bacterial attachment and eventually biofilm formation on orthopedic implants. Further, we highlight recent progress in the development of antibacterial coatings (including self-assembled nanocoatings) for preventing biofilm formation on orthopedic implants. Among the recently introduced approaches for development of efficient and durable antibacterial coatings, we focus on the use of safe and biocompatible materials with excellent antibacterial activities for local delivery of combinatorial antimicrobial agents for preventing and treating IAIs and overcoming antimicrobial resistance. Full article
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38 pages, 7816 KiB  
Review
Current Trends in Sirtuin Activator and Inhibitor Development
by Karina L. Bursch, Christopher J. Goetz and Brian C. Smith
Molecules 2024, 29(5), 1185; https://doi.org/10.3390/molecules29051185 - 6 Mar 2024
Cited by 17 | Viewed by 7190
Abstract
Sirtuins are NAD+-dependent protein deacylases and key metabolic regulators, coupling the cellular energy state with selective lysine deacylation to regulate many downstream cellular processes. Humans encode seven sirtuin isoforms (Sirt1-7) with diverse subcellular localization and deacylase targets. Sirtuins are considered protective [...] Read more.
Sirtuins are NAD+-dependent protein deacylases and key metabolic regulators, coupling the cellular energy state with selective lysine deacylation to regulate many downstream cellular processes. Humans encode seven sirtuin isoforms (Sirt1-7) with diverse subcellular localization and deacylase targets. Sirtuins are considered protective anti-aging proteins since increased sirtuin activity is canonically associated with lifespan extension and decreased activity with developing aging-related diseases. However, sirtuins can also assume detrimental cellular roles where increased activity contributes to pathophysiology. Modulation of sirtuin activity by activators and inhibitors thus holds substantial potential for defining the cellular roles of sirtuins in health and disease and developing therapeutics. Instead of being comprehensive, this review discusses the well-characterized sirtuin activators and inhibitors available to date, particularly those with demonstrated selectivity, potency, and cellular activity. This review also provides recommendations regarding the best-in-class sirtuin activators and inhibitors for practical research as sirtuin modulator discovery and refinement evolve. Full article
(This article belongs to the Section Chemical Biology)
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19 pages, 2687 KiB  
Article
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study
by Fabio Falcioni, Sophie Bennett, Pallas Stroer-Jarvis and Paul L. A. Popelier
Molecules 2024, 29(5), 1043; https://doi.org/10.3390/molecules29051043 - 28 Feb 2024
Cited by 3 | Viewed by 1976
Abstract
The interaction energies of two series of molecular balances (1-X with X = H, Me, OMe, NMe2 and 2-Y with Y = H, CN, NO2, OMe, NMe2) designed to probe carbonyl…carbonyl interactions were analysed at the B3LYP/6-311++G(d,p)-D3 level [...] Read more.
The interaction energies of two series of molecular balances (1-X with X = H, Me, OMe, NMe2 and 2-Y with Y = H, CN, NO2, OMe, NMe2) designed to probe carbonyl…carbonyl interactions were analysed at the B3LYP/6-311++G(d,p)-D3 level of theory using the energy partitioning method of Interacting Quantum Atoms/Fragments (IQA/IQF). The partitioned energies are analysed by the Relative Energy Gradient (REG) method, which calculates the correlation between these energies and the total energy of a system, thereby explaining the role atoms have in the energetic behaviour of the total system. The traditional “back-of-the-envelope” open and closed conformations of molecular balances do not correspond to those of the lowest energy. Hence, more care needs to be taken when considering which geometries to use for comparison with the experiment. The REG-IQA method shows that the 1-H and 1-OMe balances behave differently to the 1-Me and 1-NMe2 balances because the latter show more prominent electrostatics between carbonyl groups and undergoes a larger dihedral rotation due to the bulkiness of the functional groups. For the 2-Y balance, REG-IQA shows the same behaviour across the series as the 1-H and 1-OMe balances. From an atomistic point of view, the formation of the closed conformer is favoured by polarisation and charge-transfer effects on the amide bond across all balances and is counterbalanced by a de-pyramidalisation of the amide nitrogen. Moreover, focusing on the oxygen of the amide carbonyl and the α-carbon of the remaining carbonyl group, electrostatics have a major role in the formation of the closed conformer, which goes against the well-known n-π* interaction orbital overlap concept. However, REG-IQF shows that exchange–correlation energies overtake electrostatics for all the 2-Y balances when working with fragments around the carbonyl groups, while they act on par with electrostatics for the 1-OMe and 1-NMe2. REG-IQF also shows that exchange–correlation energies in the 2-Y balance are correlated to the inductive electron-donating and -withdrawing trends on aromatic groups. We demonstrate that methods such as REG-IQA/IQF can help with the fine-tuning of molecular balances prior to the experiment and that the energies that govern the probed interactions are highly dependent on the atoms and functional groups involved. Full article
(This article belongs to the Special Issue Feature Papers in Computational and Theoretical Chemistry)
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37 pages, 9132 KiB  
Article
177Lu-Labeled Iron Oxide Nanoparticles Functionalized with Doxorubicin and Bevacizumab as Nanobrachytherapy Agents against Breast Cancer
by Evangelia-Alexandra Salvanou, Argiris Kolokithas-Ntoukas, Danai Prokopiou, Maria Theodosiou, Eleni Efthimiadou, Przemysław Koźmiński, Stavros Xanthopoulos, Konstantinos Avgoustakis and Penelope Bouziotis
Molecules 2024, 29(5), 1030; https://doi.org/10.3390/molecules29051030 - 27 Feb 2024
Cited by 8 | Viewed by 2322
Abstract
The use of conventional methods for the treatment of cancer, such as chemotherapy or radiotherapy, and approaches such as brachytherapy in conjunction with the unique properties of nanoparticles could enable the development of novel theranostic agents. The aim of our current study was [...] Read more.
The use of conventional methods for the treatment of cancer, such as chemotherapy or radiotherapy, and approaches such as brachytherapy in conjunction with the unique properties of nanoparticles could enable the development of novel theranostic agents. The aim of our current study was to evaluate the potential of iron oxide nanoparticles, coated with alginic acid and polyethylene glycol, functionalized with the chemotherapeutic agent doxorubicin and the monoclonal antibody bevacizumab, to serve as a nanoradiopharmaceutical agent against breast cancer. Direct radiolabeling with the therapeutic isotope Lutetium-177 (177Lu) resulted in an additional therapeutic effect. Functionalization was accomplished at high percentages and radiolabeling was robust. The high cytotoxic effect of our radiolabeled and non-radiolabeled nanostructures was proven in vitro against five different breast cancer cell lines. The ex vivo biodistribution in tumor-bearing mice was investigated with three different ways of administration. The intratumoral administration of our functionalized radionanoconjugates showed high tumor accumulation and retention at the tumor site. Finally, our therapeutic efficacy study performed over a 50-day period against an aggressive triple-negative breast cancer cell line (4T1) demonstrated enhanced tumor growth retention, thus identifying the developed nanoparticles as a promising nanobrachytherapy agent against breast cancer. Full article
(This article belongs to the Special Issue Novel Targeted Radiopharmaceuticals for Diagnosis and Therapy)
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13 pages, 1797 KiB  
Review
Antimicrobial Activity of Syzygium aromaticum Essential Oil in Human Health Treatment
by Valentina Maggini, Giulia Semenzato, Eugenia Gallo, Alessia Nunziata, Renato Fani and Fabio Firenzuoli
Molecules 2024, 29(5), 999; https://doi.org/10.3390/molecules29050999 - 25 Feb 2024
Cited by 17 | Viewed by 7426
Abstract
The use of natural compounds to prevent and treat infective diseases is increasing its importance, especially in the case of multidrug-resistant (MDR) microorganisms-mediated infections. The drug resistance phenomenon is today a global problem, so it is important to have available substances able to [...] Read more.
The use of natural compounds to prevent and treat infective diseases is increasing its importance, especially in the case of multidrug-resistant (MDR) microorganisms-mediated infections. The drug resistance phenomenon is today a global problem, so it is important to have available substances able to counteract MDR infections. Syzygium aromaticum (L.) Merr. & L.M. Perry (commonly called clove) is a spice characterized by several biological properties. Clove essential oil (EO) consists of numerous active molecules, being eugenol as the principal component; however, other compounds that synergize with each other are responsible for the biological properties of the EO. S. aromaticum is traditionally used for bowel and stomach disorders, cold and flu, oral hygiene, tooth decay, and for its analgesic action. Its EO has shown antioxidant, antimicrobial, anti-inflammatory, neuro-protective, anti-stress, anticancer, and anti-nociceptive activities. This review aims to investigate the role of E. S. aromaticum EO in the counteraction of MDR microorganisms responsible for human disorders, diseases, or infections, such as Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Salmonella typhi, Candida albicans, Giardia lamblia, Streptococcus mutans, Porphyromonas gingivalis, and Klebsiella pneumoniae. This study might orient clinical researchers on future therapeutic uses of S. aromaticum EO in the prevention and treatment of infectious diseases. Full article
(This article belongs to the Special Issue Essential Oils in Human Health)
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26 pages, 8687 KiB  
Article
Catalytic Supercritical Water Gasification of Canola Straw with Promoted and Supported Nickel-Based Catalysts
by Kapil Khandelwal and Ajay K. Dalai
Molecules 2024, 29(4), 911; https://doi.org/10.3390/molecules29040911 - 19 Feb 2024
Cited by 7 | Viewed by 2074
Abstract
Lignocellulosic biomass such as canola straw is produced as low-value residue from the canola processing industry. Its high cellulose and hemicellulose content makes it a suitable candidate for the production of hydrogen via supercritical water gasification. However, supercritical water gasification of lignocellulosic biomass [...] Read more.
Lignocellulosic biomass such as canola straw is produced as low-value residue from the canola processing industry. Its high cellulose and hemicellulose content makes it a suitable candidate for the production of hydrogen via supercritical water gasification. However, supercritical water gasification of lignocellulosic biomass such as canola straw suffers from low hydrogen yield, hydrogen selectivity, and conversion efficiencies. Cost-effective and sustainable catalysts with high catalytic activity for supercritical water gasification are increasingly becoming a focal point of interest. In this research study, novel wet-impregnated nickel-based catalysts supported on carbon-negative hydrochar obtained from hydrothermal liquefaction (HTL-HC) and hydrothermal carbonization (HTC-HC) of canola straw, along with other nickel-supported catalysts such as Ni/Al2O3, Ni/ZrO2, Ni/CNT, and Ni/AC, were synthesized for gasification of canola straw on previously optimized reaction conditions of 500 °C, 60 min, 10 wt%, and 23–25 MPa. The order of hydrogen yield for the six supports was (10.5 mmol/g) Ni/ZrO2 > (9.9 mmol/g) Ni/Al2O3 > (9.1 mmol/g) Ni/HTL-HC > (8.8 mmol/g) Ni/HTC-HC > (7.7 mmol/g) Ni/AC > (6.8 mmol/g) Ni/CNT, compared to 8.1 mmol/g for the non-catalytic run. The most suitable Ni/ZrO2 catalyst was further modified using promotors such as K, Zn, and Ce, and the performance of the promoted Ni/ZrO2 catalysts was evaluated. Ni-Ce/ZrO2 showed the highest hydrogen yield of 12.9 mmol/g, followed by 12.0 mmol/g for Ni-Zn/ZrO2 and 11.6 mmol/g for Ni-K/ZrO2. The most suitable Ni-Ce/ZrO2 catalysts also demonstrated high stability over their repeated use. The superior performance of the Ni-Ce/ZrO2 was due to its high nickel dispersion, resilience to sintering, high thermal stability, and oxygen storage capabilities to minimize coke deposition. Full article
(This article belongs to the Special Issue Advances in Thermochemical Conversion of Solid Wastes)
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20 pages, 2761 KiB  
Article
Cyclodextrin-Enabled Enantioselective Complexation Study of Cathinone Analogs
by András Dohárszky, Eszter Kalydi, Gergely Völgyi, Szabolcs Béni and Ida Fejős
Molecules 2024, 29(4), 876; https://doi.org/10.3390/molecules29040876 - 16 Feb 2024
Cited by 8 | Viewed by 2037
Abstract
The characteristic alkaloid component of the leaves of the catnip shrub (Catha edulis) is cathinone, and its synthetic analogs form a major group of recreational drugs. Cathinone derivatives are chiral compounds. In the literature, several chiral methods using cyclodextrins (CDs) have [...] Read more.
The characteristic alkaloid component of the leaves of the catnip shrub (Catha edulis) is cathinone, and its synthetic analogs form a major group of recreational drugs. Cathinone derivatives are chiral compounds. In the literature, several chiral methods using cyclodextrins (CDs) have been achieved so far for diverse sets of analogs; however, a comprehensive investigation of the stability of their CD complexes has not been performed yet. To characterize the enantioselective complex formation, a systematic experimental design was developed in which a total number of 40 neutral, positively, and negatively charged CD derivatives were screened by affinity capillary electrophoresis and compared according to their cavity size, substituent type, and location. The functional groups responsible for the favorable interactions were identified in the case of para-substituted cathinone analog mephedrone, flephedrone, and 4-methylethcathinone (4-MEC) and in the case of 3,4-methylendioxy derivative butylone and methylenedioxypyrovalerone (MDPV). The succinylated-β-CD and subetadex exhibited the highest complex stabilities among the studied drugs. The complex stoichiometry was determined using the Job’s plot method, and the complex structures were further studied using ROESY NMR measurements. The results of our enantioselective complex formation study can facilitate chiral method development and may lead to evaluate potential CD-based antidotes for cathinone analogs. Full article
(This article belongs to the Special Issue Advances in Chiral Analysis)
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27 pages, 1391 KiB  
Review
Anti-Neuroinflammatory Effects of Adaptogens: A Mini-Review
by Dagmara Wróbel-Biedrawa and Irma Podolak
Molecules 2024, 29(4), 866; https://doi.org/10.3390/molecules29040866 - 15 Feb 2024
Cited by 16 | Viewed by 8098
Abstract
Introduction: Adaptogens are a group of plants that exhibit complex, nonspecific effects on the human body, increasing its ability to adapt, develop resilience, and survive in stress conditions. They are found in many traditional medicinal systems and play a key role in [...] Read more.
Introduction: Adaptogens are a group of plants that exhibit complex, nonspecific effects on the human body, increasing its ability to adapt, develop resilience, and survive in stress conditions. They are found in many traditional medicinal systems and play a key role in restoring the body’s strength and stamina. Research in recent years has attempted to elucidate the mechanisms behind their pharmacological effects, but it appears that these effects are difficult to define precisely and involve multiple molecular pathways. Neuroinflammation: In recent years, chronic inflammation has been recognized as one of the common features of many central nervous system disorders (dementia and other neurodegenerative diseases, depression, anxiety, ischemic stroke, and infections). Because of the specific nature of the brain, this process is called neuroinflammation, and its suppression can result in an improvement of patients’ condition and may promote their recovery. Adaptogens as anti-inflammatory agents: As has been discovered, adaptogens display anti-inflammatory effects, which suggests that their application may be broader than previously thought. They regulate gene expression of anti- and proinflammatory cytokines (prostaglandins, leukotriens) and can modulate signaling pathways (e.g., NF-κB). Aim: This mini-review aims to present the anti-neuroinflammatory potential of the most important plants classified as adaptogens: Schisandra chinensis, Eleutherococcus senticosus, Rhodiola rosea and Withania somnifera. Full article
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20 pages, 4297 KiB  
Article
Impact of the Post-Harvest Period on the Chemical and Sensorial Properties of planifolia and pompona Vanillas
by Anaïck Ravier, Pauline Chalut, Saida Belarbi, Cyrille Santerre, Nadine Vallet and Zeineb Nhouchi
Molecules 2024, 29(4), 839; https://doi.org/10.3390/molecules29040839 - 14 Feb 2024
Cited by 8 | Viewed by 2239
Abstract
Vanilla production in Guadeloupe is expanding. The main species grown is Vanilla planifolia, but other species such as Vanilla pompona are also present and required by industries. To upgrade the value of vanilla production on this Caribbean Island, this study was performed to [...] Read more.
Vanilla production in Guadeloupe is expanding. The main species grown is Vanilla planifolia, but other species such as Vanilla pompona are also present and required by industries. To upgrade the value of vanilla production on this Caribbean Island, this study was performed to evaluate the aromatic specifies of these vanilla species according to the length of the post-harvest period (2 months and 9 months). For this purpose, Vanilla planifolia and Vanilla pompona were compared through scald and scarification transformation processes, as well as two different refining times (T1 and T2). For chemical characterization, 0.1 g of vanilla bean seeds was used for SMPE/GC-MS measurements, while 0.05 g of vanilla samples was subjected to infusion in milk (0.15%) for sensory evaluation. The latter involved generation of terms of aroma through olfaction and gustation sessions. The chemical results showed a significant difference between the two species, where vanillin was mostly present in Vanilla planifolia, unlike Vanilla pompona, where it was mainly rich in 4-methoxybenzyl alcohol. Interestingly, the second refining time was characterized by the appearance of two major components, 1,3-octadien and acetic acid. For sensory analysis, all the vanillas exhibited a high diversity of aromas including “sweet”, ”gourmand”, “spicy” flavors and so on. The application of factorial correspondence analysis (FAC) as well as the agglomerative hierarchical clustering (AHC) showed differences between the vanilla samples according to both the species and refining time. The combination of these analyses makes it possible to establish a chemical and organoleptic profile of vanillas. Varietal and processing factors both have a major impact on the aroma profile of vanillas. Full article
(This article belongs to the Special Issue Food Chemistry: Food Quality and New Analytical Approaches II)
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14 pages, 3763 KiB  
Article
Synergistic Effects of Temozolomide and Doxorubicin in the Treatment of Glioblastoma Multiforme: Enhancing Efficacy through Combination Therapy
by Laxmi Dhungel, Mandy E. Rowsey, Cayla Harris and Drazen Raucher
Molecules 2024, 29(4), 840; https://doi.org/10.3390/molecules29040840 - 14 Feb 2024
Cited by 11 | Viewed by 3691
Abstract
Glioblastoma multiforme (GBM), a grade IV (WHO classification) malignant brain tumor, poses significant challenges in treatment. The current standard treatment involves surgical tumor removal followed by radiation and chemotherapeutic interventions. However, despite these efforts, the median survival for GBM patients remains low. Temozolomide, [...] Read more.
Glioblastoma multiforme (GBM), a grade IV (WHO classification) malignant brain tumor, poses significant challenges in treatment. The current standard treatment involves surgical tumor removal followed by radiation and chemotherapeutic interventions. However, despite these efforts, the median survival for GBM patients remains low. Temozolomide, an alkylating agent capable of crossing the blood–brain barrier, is currently the primary drug for GBM treatment. Its efficacy, however, is limited, leading to the exploration of combination treatments. In this study, we have investigated the synergistic effects of combining temozolomide with doxorubicin, a chemotherapeutic agent widely used against various cancers. Our experiments, conducted on both temozolomide-sensitive (U87) and -resistant cells (GBM43 and GBM6), have demonstrated a synergistic inhibition of brain cancer cells with this combination treatment. Notably, the combination enhanced doxorubicin uptake and induced higher apoptosis in temozolomide-resistant GBM43 cells. The significance of our findings lies in the potential application of this combination treatment, even in cases of temozolomide resistance. Despite doxorubicin’s inability to cross the blood–brain barrier, our results open avenues for alternative delivery methods, such as conjugation with carriers like albumin or local administration at the surgical site through a hydrogel application system. Our study suggests that the synergistic interaction between temozolomide and doxorubicin holds promise for enhancing the efficacy of glioblastoma treatment. The positive outcomes observed in our experiments provide confidence in considering this strategy for the benefit of patients with glioblastoma. Full article
(This article belongs to the Special Issue Featured Papers in Medicinal Chemistry II)
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17 pages, 8053 KiB  
Article
Synthesis of Silane Functionalized LDH-Modified Nanopowders to Improve Compatibility and Enhance Corrosion Protection for Epoxy Coatings
by Alireza Aminifazl, Darshan Jayasinghe Karunarathne and Teresa D. Golden
Molecules 2024, 29(4), 819; https://doi.org/10.3390/molecules29040819 - 10 Feb 2024
Cited by 8 | Viewed by 2285
Abstract
Novel modified Zn-Al LDH/epoxy coatings are synthesized and applied to steel substrates, providing active corrosion protection and improved barrier properties. This protective coating is made by combining Epon 828 as a polymer matrix with modified layered-double-hydroxy (LDH) nanoparticles acting as corrosion inhibitor containers. [...] Read more.
Novel modified Zn-Al LDH/epoxy coatings are synthesized and applied to steel substrates, providing active corrosion protection and improved barrier properties. This protective coating is made by combining Epon 828 as a polymer matrix with modified layered-double-hydroxy (LDH) nanoparticles acting as corrosion inhibitor containers. To synthesize the coatings, nitrate was intercalated into Zn-Al-LDH layers through an aqueous co-precipitation method to obtain Zn-Al LDH-NO3, and decavanadate replaced nitrate within the LDH layers through an anion exchange process to obtain Zn-Al LDH-(V10O28)6−. The intercalated LDH was functionalized by silanization with (3-aminopropyl)triethoxysilane (APTES) to increase the compatibility of the LDH inhibitor nanocontainers with epoxy resin and produce a protective coating. To protect the mild steel substrate, functionalized LDH nanopowders were dispersed into the epoxy resin, mixed with a polyamide hardener (Epikure 3571), and applied and cured to the metal surface. Surface morphology, structure, and chemical composition were determined for the modified LDH nanopowders using scanning electron microscopy, energy-dispersive X-ray analysis, X-ray diffraction, infrared spectroscopy, X-ray photoelectron spectroscopy, and thermogravimetric analysis. Corrosion protection of the coating system was studied using long-term immersion testing and potentiodynamic polarization studies in a 3.5 wt.% NaCl solution. Full article
(This article belongs to the Section Macromolecular Chemistry)
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