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Molecules, Volume 29, Issue 16 (August-2 2024) – 17 articles

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13 pages, 5661 KiB  
Article
New Insights into ZIF-90 Synthesis
by Jan Marčec, Alenka Ristić and Nataša Zabukovec Logar
Molecules 2024, 29(16), 3731; https://doi.org/10.3390/molecules29163731 (registering DOI) - 6 Aug 2024
Abstract
Zeolitic imidazolate frameworks (ZIFs) are traditionally synthesized using N, N-dimethylformamide (DMF). However, DMF is toxic and hazardous to human health and the environment, hence other alternative solvents need to be considered. Herein, three different solvents like methanol, water and acetone were used to [...] Read more.
Zeolitic imidazolate frameworks (ZIFs) are traditionally synthesized using N, N-dimethylformamide (DMF). However, DMF is toxic and hazardous to human health and the environment, hence other alternative solvents need to be considered. Herein, three different solvents like methanol, water and acetone were used to replace DMF and to explore the syntheses of ZIF-90 using a conventional and a microwave-assisted solvothermal method to obtain hydrothermally stable products, which also exhibit an increased water uptake. Pure ZIF-90 was synthesized under ambient pressure at 60 °C for 90 min using the conventional solvothermal method in an acetone–water solution, while under microwave irradiation it was formed in only 5 min at 80 °C. Altering methanol, water and acetone in the reaction mixture significantly affected the structural and water adsorption properties of ZIF-90s, which were monitored via PXRD, TGA, nitrogen and water sorption, and SEM. The highly efficient, less toxic, low-cost and activation-free microwave synthesis resulted in the formation of ZIF-90 nanoparticles that exhibited the highest maximum water adsorption capacity (0.37 g/g) and the best hydrothermal stability between water adsorption at 30 °C and desorption at 100 °C at 12.5 mbar among all the products obtained. Full article
(This article belongs to the Special Issue Recent Advances in Metal–Organic Frameworks)
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12 pages, 4443 KiB  
Article
Rheological Property Modification of a Molten-State Polyamide through the Addition of an α-Olefin–Maleic Anhydride Copolymer
by Xianzhu Mei, Quoc-Viet Do, Takaaki Narita, Misaki Yamaguchi and Masayuki Yamaguchi
Molecules 2024, 29(16), 3730; https://doi.org/10.3390/molecules29163730 - 6 Aug 2024
Abstract
The rheological properties of a polyamide (PA) resin with low crystallinity were modified by melt-mixing it with a small amount of an alternative α-olefin–maleic anhydride copolymer as a reactive compound. Because PA has a low melting point, rheological characterization was performed over [...] Read more.
The rheological properties of a polyamide (PA) resin with low crystallinity were modified by melt-mixing it with a small amount of an alternative α-olefin–maleic anhydride copolymer as a reactive compound. Because PA has a low melting point, rheological characterization was performed over a wide temperature range. Owing to the reaction between PA and the alternative α-olefin–maleic anhydride copolymer, the blend sample behaved as a long-chain branched polymer in the molten state. The thermo-rheological complexity was obvious owing to large flow activation energy values in the low modulus region, i.e., the rheological time–temperature superposition principle was not applicable. The primary normal stress difference under steady shear was greatly increased in the wide shear rate range, leading to a large swell ratio at the capillary extrusion. Furthermore, strain hardening in the transient elongational viscosity, which is responsible for favorable processability, was clear. Because this is a simple modification method, it will be widely employed to modify the rheological properties of various polyamide resins. Full article
(This article belongs to the Special Issue Exclusive Feature Papers in Macromolecular Chemistry)
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17 pages, 6882 KiB  
Article
Experimental Study on Combined Microwave–Magnetic Separation–Flotation Coal Desulfurization
by Guangming Wang, Zhijun Ma, Zhijing Zhou, Yunsheng Zheng and Liang Cheng
Molecules 2024, 29(16), 3729; https://doi.org/10.3390/molecules29163729 - 6 Aug 2024
Abstract
In order to reduce the content of sulfur and ash in coal, improve the desulfurization and deashing rates, a combined experiment method of microwave magnetic separation-flotation was proposed for raw coal. The desulfurization and deashing rates of three experiment methods, namely, single magnetic [...] Read more.
In order to reduce the content of sulfur and ash in coal, improve the desulfurization and deashing rates, a combined experiment method of microwave magnetic separation-flotation was proposed for raw coal. The desulfurization and deashing rates of three experiment methods, namely, single magnetic separation, microwave magnetic separation, and microwave magnetic separation–flotation, were compared. Taking the microwave magnetic separation–flotation experiment method as the main line, the effects of the microwave irradiation time, microwave power, grinding time, magnetic field intensity, plate seam width, foaming agent dosage, collector dosage, and inhibitor dosage on desulfurization and deashing were discussed, and the mechanism of microwave irradiation on magnetic separation and flotation was revealed. The results show that under the conditions of a microwave irradiation time of 60 s, a microwave power of 80% of the rated power (800 W), a grinding time of 8 min, a plate seam width (the plate seam width of a magnetic separator sorting box) of 1 mm, a magnetic field intensity of 2.32 T, a foaming agent dosage of 90 g/t, a collector dosage of 2125 g/t, and an inhibitor dosage of 1500 g/t, the desulfurization and deashing effect is the best. The desulphurization rate is 76.51%, the sulfur removal rate of pyrite is 96.50%, and the deashing rate is 61.91%. Microwaves have the characteristic of selective heating, and the thermal conductivity of organic matter in coal is greater than that of mineral. Microwave irradiation can improve the reactivity of pyrite in coal, pyrolyze pyrite into high-magnetic pyrite, improve the magnetic properties, and improve the magnetic separation effect. Therefore, microwave irradiation plays a role in promoting magnetic separation. Through microwave irradiation, the positive and negative charges in coal molecules constantly vibrate and create friction under the action of an electric field force, and the thermal action generated by this vibration and friction process affects the structural changes in oxygen-containing functional groups in coal. With the increase in the irradiation time and power, the hydrophilic functional groups of –OH and –COOH decrease and the hydrophilicity decreases. Microwave heating evaporates the water in the pores of coal samples and weakens surface hydration. At the same time, microwave irradiation destroys the structure of coal and impurity minerals, produces cracks at the junction, increases the surface area of coal to a certain extent, enhances the hydrophobicity, and then improves the effect of flotation desulfurization and deashing. Therefore, after the microwave irradiation of raw coal, the magnetic separation effect is enhanced, and the flotation desulfurization effect is also enhanced. Full article
(This article belongs to the Section Physical Chemistry)
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14 pages, 6854 KiB  
Article
Inhibition of Cutaneous TRPV3 Channels by Natural Caffeic Acid for the Alleviation of Skin Inflammation
by Guoji Zhang, Liqin Wang, Yaxuan Qu, Shilun Mo, Xiaoying Sun and Kewei Wang
Molecules 2024, 29(16), 3728; https://doi.org/10.3390/molecules29163728 - 6 Aug 2024
Abstract
Natural caffeic acid (CA) and its analogues have been studied for their potential applications in the treatment of various inflammatory and infectious skin diseases. However, the molecular mechanism underlying the effects of the CA remains largely unknown. Here, we report that CA and [...] Read more.
Natural caffeic acid (CA) and its analogues have been studied for their potential applications in the treatment of various inflammatory and infectious skin diseases. However, the molecular mechanism underlying the effects of the CA remains largely unknown. Here, we report that CA and its two analogues, caffeic acid phenethyl ester (CAPE) and caffeic acid methyl caffeate (CAMC), inhibit TRPV3 currents in their concentration- and structure-dependent manners with IC50 values ranging from 102 to 410 μM. At the single-channel level, CA reduces the channel open probability and open frequency without alteration of unitary conductance. CA selectively inhibits TRPV3 relative to other subtypes of thermo-TRPs, such as TRPA1, TRPV1, TRPV4, and TRPM8. Molecular docking combined with site-specific mutagenesis reveals that a residue T636 in the Pore-loop is critical for CA binding to TRPV3. Further in vivo evaluation shows that CA significantly reverses TRPV3-mediated skin inflammation induced by skin sensitizer carvacrol. Altogether, our findings demonstrate that CA exerts its anti-inflammatory effects by selectively inhibiting TRPV3 through binding to the pocket formed by the Pore-loop and the S6. CA may serve as a lead for further modification and identification of specific TRPV3 channel inhibitors. Full article
(This article belongs to the Special Issue Effect of Natural Products on Skin Diseases)
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14 pages, 1549 KiB  
Article
Modification of the Protein Amino Acid Content in Hen Eggs as a Consequence of Different Concentrations of Lupine and Soy in Feed
by Aneta Tomczak, Magdalena Zielińska-Dawidziak, Piotr Klimowicz, Marcin Hejdysz, Sebastian Kaczmarek, Aleksander Siger and Adam Cieślak
Molecules 2024, 29(16), 3727; https://doi.org/10.3390/molecules29163727 - 6 Aug 2024
Abstract
The effect of the diet modification (soybean and lupine addition) on the content of protein and amino acids (AA) in eggs was studied. Both the sampling day and the diet influenced the total protein content. In albumen, the lowest protein content (10.6%) was [...] Read more.
The effect of the diet modification (soybean and lupine addition) on the content of protein and amino acids (AA) in eggs was studied. Both the sampling day and the diet influenced the total protein content. In albumen, the lowest protein content (10.6%) was noted after administering a diet containing 25% lupine; in the same egg the yolk contained the most proteins (16.7%). In the content of nonessential AA (NAA) in egg yolks, differences were noted only for cysteine, with its the highest content in the yolks of the control group. The stable content of essential yolk amino acids (EAA) was observed only for isoleucine, leucine, tryptophan and phenylalanine. The highest contents of EAA and NAA were recorded in the yolks of the control group (~47 and ~53 g/100 g of protein, respectively) and in the group with 25% additions of lupine (~42 and ~51 g/100 g of protein, respectively). AA with constant content in the tested albumens were methionine, tryptophan and alanine. The highest content of EAA (>~42 g/100 g of protein) and NAA (>~62 g/100 g of protein) were determined in albumen of eggs determined in the group with at least 20% additions of lupine. The highest content of EAA for humans delivered eggs from groups 4–6 (with the addition of soy into the diet ≤5%). The protein sources used in the hen diet significantly influenced the content of protein and individual AA in the produced eggs. Full article
(This article belongs to the Section Food Chemistry)
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10 pages, 274 KiB  
Article
Multi-Criteria Decision-Making Approach for Pre-Synthesis Selection of the Optimal Physicochemical Properties of TiO2 Photocatalytic Nanoparticles for Biomedical and Environmental Applications
by Nefeli Lagopati, Georgios P. Trachanas and Haris Doukas
Molecules 2024, 29(16), 3726; https://doi.org/10.3390/molecules29163726 - 6 Aug 2024
Abstract
Nanomaterials are widely used in several biomedical and environmental applications, due to their ideal properties. However, the synthetic and characterization procedure requires significant costs and has a negative environmental impact. Various methods are available in order to control the pre-synthesis design of the [...] Read more.
Nanomaterials are widely used in several biomedical and environmental applications, due to their ideal properties. However, the synthetic and characterization procedure requires significant costs and has a negative environmental impact. Various methods are available in order to control the pre-synthesis design of the produced materials, predicting their behavior and minimizing the series of experiments. Multi-Criteria Decision-Making is proposed in this study in order to determine the best combination of the physicochemical parameters and to define the best alternative among fifteen different samples of nanostructured titanium dioxide. In particular, the Technique for Order of Preference by Similarity to Ideal Solution (TOPSIS) method was applied to achieve a final ranking of the available alternatives by avoiding several of the trials that would follow testing the biological effect and the photocatalytic degradation of organic pollutants. Thus, this approach helps us to stay environmentally and ethically correct, saving time, money, and energy and also providing an optimization of the nanomaterials that are developed. Full article
17 pages, 3152 KiB  
Article
Synthesis of Benzofuran Derivatives via a DMAP-Mediated Tandem Cyclization Reaction Involving ortho-Hydroxy α-Aminosulfones
by Rong-Rong Zhu, Xi-Qiang Hou and Da-Ming Du
Molecules 2024, 29(16), 3725; https://doi.org/10.3390/molecules29163725 (registering DOI) - 6 Aug 2024
Abstract
An efficient cascade cyclization strategy was developed to synthesize aminobenzofuran spiroindanone and spirobarbituric acid derivatives utilizing 2-bromo-1,3-indandione, 5-bromo-1,3-dimethylbarbituric acid, and ortho-hydroxy α-aminosulfones as substrates. Under the optimized reaction conditions, the corresponding products were obtained with high efficiency, exceeding 95% and 85% yields [...] Read more.
An efficient cascade cyclization strategy was developed to synthesize aminobenzofuran spiroindanone and spirobarbituric acid derivatives utilizing 2-bromo-1,3-indandione, 5-bromo-1,3-dimethylbarbituric acid, and ortho-hydroxy α-aminosulfones as substrates. Under the optimized reaction conditions, the corresponding products were obtained with high efficiency, exceeding 95% and 85% yields for the respective derivatives. This protocol demonstrates exceptional substrate versatility and robust scalability up to the Gram scale, establishing a stable platform for the synthesis of 3-aminobenzofuran derivative. The successful synthesis paves the way for further biological evaluations with potential implications in scientific research. Full article
(This article belongs to the Special Issue Advances in Heterocyclic Synthesis)
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33 pages, 6911 KiB  
Article
Designing Accurate Moment Tensor Potentials for Phonon-Related Properties of Crystalline Polymers
by Lukas Reicht, Lukas Legenstein, Sandro Wieser and Egbert Zojer
Molecules 2024, 29(16), 3724; https://doi.org/10.3390/molecules29163724 - 6 Aug 2024
Abstract
The phonon-related properties of crystalline polymers are highly relevant for various applications. Their simulation is, however, particularly challenging, as the systems that need to be modeled are often too extended to be treated by ab initio methods, while classical force fields are too [...] Read more.
The phonon-related properties of crystalline polymers are highly relevant for various applications. Their simulation is, however, particularly challenging, as the systems that need to be modeled are often too extended to be treated by ab initio methods, while classical force fields are too inaccurate. Machine-learned potentials parametrized against material-specific ab initio data hold the promise of being extremely accurate and also highly efficient. Still, for their successful application, protocols for their parametrization need to be established to ensure an optimal performance, and the resulting potentials need to be thoroughly benchmarked. These tasks are tackled in the current manuscript, where we devise a protocol for parametrizing moment tensor potentials (MTPs) to describe the structural properties, phonon band structures, elastic constants, and forces in molecular dynamics simulations for three prototypical crystalline polymers: polyethylene (PE), polythiophene (PT), and poly-3-hexylthiophene (P3HT). For PE, the thermal conductivity and thermal expansion are also simulated and compared to experiments. A central element of the approach is to choose training data in view of the considered use case of the MTPs. This not only yields a massive speedup for complex calculations while essentially maintaining DFT accuracy, but also enables the reliable simulation of properties that, so far, have been entirely out of reach. Full article
(This article belongs to the Special Issue Exclusive Feature Papers on Molecular Structure)
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14 pages, 2471 KiB  
Article
Chain Extension of Piperazine in Ethanol: Synthesis of 2-(4-(2-(Phenylthio)ethyl)piperazinyl)acetonitriles and ACAT-1 Inhibitors
by Ying Huang, Tingyu Zhu, Yinghua Li and Deguang Huang
Molecules 2024, 29(16), 3723; https://doi.org/10.3390/molecules29163723 - 6 Aug 2024
Abstract
A base-induced synthesis of 2-(4-(2-(phenylthio)ethyl)piperazinyl) acetonitriles by reaction of disulfides, 1-(chloromethyl)-4-aza-1-azonia bicyclo[2.2.2]octane chloride and trimethylsilyl cyanide is reported. The scope of the method is demonstrated with 30 examples. The reaction mechanism research indicates that the three-component reaction would be a SN2 reaction. The [...] Read more.
A base-induced synthesis of 2-(4-(2-(phenylthio)ethyl)piperazinyl) acetonitriles by reaction of disulfides, 1-(chloromethyl)-4-aza-1-azonia bicyclo[2.2.2]octane chloride and trimethylsilyl cyanide is reported. The scope of the method is demonstrated with 30 examples. The reaction mechanism research indicates that the three-component reaction would be a SN2 reaction. The products exhibit good activities towards advanced synthesis of aqueous soluble acyl-CoA: cholesterol O-acyltransferase-1 (ACAT-1) inhibitors. Our work is superior as it uses less-odor disulfides as carbon sources and EtOH as solvent in a water and dioxygen insensitive reaction system, followed by a simple purification process. Full article
(This article belongs to the Special Issue Organic Synthesis and Application of Bioactive Molecules)
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18 pages, 4137 KiB  
Article
Synthesis, X-ray Crystallography, Spectroscopic Characterizations, Density Functional Theory, and Hirshfeld Surface Analyses of a Novel (Carbonato) Picket Fence Iron(III) Complex
by Mondher Dhifet, Bouzid Gassoumi, Maxim A. Lutoshkin, Anna S. Kazachenko, Aleksandr S. Kazachenko, Omar Al-Dossary, Noureddine Issaoui and Habib Nasri
Molecules 2024, 29(16), 3722; https://doi.org/10.3390/molecules29163722 - 6 Aug 2024
Abstract
An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][FeIII(TpivPP)(CO3)]·C6H5Cl·3H2O (I) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)ferrate(III) was also established [...] Read more.
An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][FeIII(TpivPP)(CO3)]·C6H5Cl·3H2O (I) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. The iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO32− group. Complex I, characterized as a ferric high-spin complex (S = 5/2), presented higher Fe-Np (2.105(6) Å) and Fe-PC (0.654(2) Å) distances. Both X-ray molecular structure and Hirshfeld surface analysis results show that the crystal packing of I is made by C-H⋯O and C-H⋯Cg weak intermolecular hydrogen interactions involving neighboring [FeIII(TpivPP)(CO3)]− ion complexes. Computational studies were carried out at DFT/B3LYP-D3/LanL2DZ to investigate the HOMO and LUMO molecular frontier orbitals and the reactivity within the studied compound. The stability of compound I was investigated by analyzing both intra- and inter-molecular interactions using the 2D and 3DHirshfeld surface (HS) analyses. Additionally, the frontier molecular orbital (FMO) calculations and the molecular electronic potential (MEP) analyses were conducted to determine the electron localizations, electrophilic, and nucleophilic regions, as well as charge transfer (ECT) within the studied system. Full article
(This article belongs to the Section Computational and Theoretical Chemistry)
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10 pages, 1185 KiB  
Article
In-Column Dehydration Benzyl Alcohols and Their Chromatographic Behavior on Pyridinium-Based Ionic Liquids as Gas Stationary Phases
by Anastasia Yu. Sholokhova and Svetlana A. Borovikova
Molecules 2024, 29(16), 3721; https://doi.org/10.3390/molecules29163721 - 6 Aug 2024
Abstract
At present, stationary phases based on ionic liquids are a promising and widely used technique in gas chromatography, yet they remain poorly studied. Unfortunately, testing of “new” stationary phases is often carried out on a limited set of test compounds (about 10 compounds) [...] Read more.
At present, stationary phases based on ionic liquids are a promising and widely used technique in gas chromatography, yet they remain poorly studied. Unfortunately, testing of “new” stationary phases is often carried out on a limited set of test compounds (about 10 compounds) of relatively simple structures. This study represents the first investigation into the physicochemical patterns of retention of substituted (including polysubstituted) aromatic alcohols on two stationary phases of different polarities: one based on pyridinium-based ionic liquids and the other on a standard polar phase. The retention order of the studied compounds on such stationary phases compared to the standard polar phase, polyethylene glycol (SH-Stabilwax), was compared and studied. It was shown that pyridinium-based ionic liquids stationary phase has a different selectivity compared to the SH-Stabilwax. Using a quantitative structure–retention relationships (QSRR) study, the differences in selectivity of the two stationary phases were interpreted. Using CHERESHNYA software, the importance of descriptors on different stationary phases was evaluated for the same data set. Different selectivity of the stationary phases correlates with different contributions of descriptors for the analytes under study. For the first time, we show that in-column dehydration is observed for some compounds (mostly substituted benzyl alcohols). This effect is worthy of further investigation and requires attention when analyzing complex mixtures. It suggests that when testing “new” stationary phases, it is necessary to conduct tests on a large set of different classes of compounds. This is because, in the case of using ionic liquids as an stationary phase, a reaction between the analyte and the stationary phase is possible. Full article
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26 pages, 23787 KiB  
Article
Hierarchical Modeling of the Nonlinear Optical Response of Composite Materials Based on Tetrathiafulvalene Derivatives
by Lucia Mydlova, Bouchta Sahraoui, Abdelkrim El-Ghayoury, Janusz Berdowski, Anna Migalska-Zalas and Malgorzata Makowska-Janusik
Molecules 2024, 29(16), 3720; https://doi.org/10.3390/molecules29163720 - 6 Aug 2024
Abstract
The presented work concerns computational investigations of the physical properties of composite materials based on polymer matrix and nonlinear optical (NLO) active chromophores. The structural, electronic, and optical properties of selected tetrathiafulvalene (TTF)-based chromophores have been calculated using quantum chemical methods. The polymer [...] Read more.
The presented work concerns computational investigations of the physical properties of composite materials based on polymer matrix and nonlinear optical (NLO) active chromophores. The structural, electronic, and optical properties of selected tetrathiafulvalene (TTF)-based chromophores have been calculated using quantum chemical methods. The polymer matrix changes the physical properties of the inserted chromophores influencing their optical parameters. To explain the mechanism of the NLO signal occurrence from the composites based on poly(methyl methacrylate) (PMMA) matrix and TTF chromophores, their structures are modeled using the classical molecular dynamics. In consequence, the structural properties of the composites are discussed according to the NLO requirements. By developing the theoretical model based on a discrete multipole local field approach, the impact of polymer matrix on the optical properties of chromophores is explained. Full article
(This article belongs to the Special Issue Advances in Computational and Theoretical Chemistry—2nd Edition)
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18 pages, 4609 KiB  
Review
Advanced Characterization Techniques and Theoretical Calculation for Single Atom Catalysts in Fenton-like Chemistry
by Zhaokun Xiong, Zhicheng Pan, Zelin Wu, Bingkun Huang, Bo Lai and Wen Liu
Molecules 2024, 29(16), 3719; https://doi.org/10.3390/molecules29163719 - 6 Aug 2024
Abstract
Single-atom catalysts (SACs) have attracted extensive attention due to their unique catalytic properties and wide range of applications. Advanced characterization techniques, such as energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, scanning electron microscopy, and X-ray absorption fine-structure spectroscopy, have been used [...] Read more.
Single-atom catalysts (SACs) have attracted extensive attention due to their unique catalytic properties and wide range of applications. Advanced characterization techniques, such as energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, scanning electron microscopy, and X-ray absorption fine-structure spectroscopy, have been used to investigate the elemental compositions, structural morphologies, and chemical bonding states of SACs in detail, aiming at unraveling the catalytic mechanism. Meanwhile, theoretical calculations, such as quantum chemical calculations and kinetic simulations, were used to predict the catalytic reaction pathways, active sites, and reaction kinetic behaviors of SACs, providing theoretical guidance for the design and optimization of SACs. This review overviews advanced characterization techniques and theoretical calculations for SACs in Fenton-like chemistry. Moreover, this work highlights the importance of advanced characterization techniques and theoretical calculations in the study of SACs and provides perspectives on the potential applications of SACs in the field of environmental remediation and the challenges of practical engineering. Full article
(This article belongs to the Section Green Chemistry)
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13 pages, 2634 KiB  
Article
Metabolite Variations during the First Weeks of Growth of Immature Citrus sinensis and Citrus reticulata by Untargeted Liquid Chromatography–Mass Spectrometry/Mass Spectrometry Metabolomics
by Estelle Deschamps, Marie Durand-Hulak, Denis Castagnos, Marie Hubert-Roux, Isabelle Schmitz, Yann Froelicher and Carlos Afonso
Molecules 2024, 29(16), 3718; https://doi.org/10.3390/molecules29163718 - 6 Aug 2024
Abstract
Immature citruses are an important resource for the pharmaceutical industry due to their high levels of metabolites with health benefits. In this study, we used untargeted liquid chromatography–mass spectrometry (LC-MS) metabolomics to investigate the changes associated with fruit size in immature citrus fruits [...] Read more.
Immature citruses are an important resource for the pharmaceutical industry due to their high levels of metabolites with health benefits. In this study, we used untargeted liquid chromatography–mass spectrometry (LC-MS) metabolomics to investigate the changes associated with fruit size in immature citrus fruits in the first weeks of growth. Three orange cultivars (Citrus sinensis ‘Navel’, Citrus sinensis ‘Valencia’, and Citrus sinensis ‘Valencia Late’) and a mandarin (Citrus reticulata Blanco ‘Fremont’) were separated into eight fruit sizes, extracted, and analyzed. Statistical analyses revealed a distinct separation between the mandarin and the oranges based on 56 metabolites, with an additional separation between the ‘Navel’ orange and the ‘Valencia’ and ‘Valencia Late’ oranges based on 21 metabolites. Then, metabolites that evolved significantly with fruit size growth were identified, including 40 up-regulated and 31 down-regulated metabolites. This study provides new insights into the metabolite modifications of immature Citrus sinensis and Citrus reticulata in the first weeks of growth and emphasizes the significance of including early sampled fruits in citrus maturation studies. Full article
(This article belongs to the Special Issue Advanced Analytical Methodologies in Detecting Bioactive Food and Plant Constituents)
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22 pages, 5523 KiB  
Article
Elevating Skincare Science: Grape Seed Extract Encapsulation for Dermatological Care
by Maria Leonor Castro, João Azevedo-Silva, Diana Valente, Adriana Machado, Tânia Ribeiro, João Paulo Ferreira, Manuela Pintado, Oscar L. Ramos, Sandra Borges and Sara Baptista-Silva
Molecules 2024, 29(16), 3717; https://doi.org/10.3390/molecules29163717 - 6 Aug 2024
Viewed by 117
Abstract
The skin is the largest organ in the human body and serves multiple functions such as barrier protection and thermoregulation. The maintenance of its integrity and healthy structure is of paramount importance. Accordingly, technological advances in cosmetic sciences have been directed towards optimizing [...] Read more.
The skin is the largest organ in the human body and serves multiple functions such as barrier protection and thermoregulation. The maintenance of its integrity and healthy structure is of paramount importance. Accordingly, technological advances in cosmetic sciences have been directed towards optimizing these factors. Plant-derived ingredients have been explored for their bioactivity profiles and sustainable sources. Grape by-products contain a group of bioactive molecules that display important biological activities. Nonetheless, many of these molecules (e.g., phenolic compounds) are unstable and susceptible to degradation. So, their encapsulation using nano/microsystems (i.e., microdispersions) has been explored as a promising solution. In this work, two grape seed extracts were obtained, one from a single grape variety (GSE-Ov) and another from a mix of five grape varieties (GSE-Sv). These extracts were analysed for their antioxidant and antimicrobial activities, as well as their chemical composition and molecular structure. The extract that showed the most promising properties was GSE-Ov with a DPPH IC50 of 0.079 mg mL−1. This extract was encapsulated in soy lecithin microdispersions coated with pectin, with an encapsulation efficiency of 88.8%. They showed an in vitro release of polyphenols of 59.4% during 24 h. The particles displayed a zeta potential of −20.3 mV and an average diameter of 13.6 µm. Microdispersions proved to be safe under 5 and 2.5 mg mL−1 in HaCaT and HDF cell models, respectively. Additionally, they demonstrated anti-inflammatory activity against IL-1α when tested at 2 mg mL−1. This work enabled the valorisation of a by-product from the wine industry by using natural extracts in skincare products. Full article
(This article belongs to the Special Issue Recent Advances in Micro- and Nanoencapsulation of Bioactive Compounds 2.0)
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11 pages, 2261 KiB  
Article
Boosting Photocatalytic Performance of ZnO Nanowires via Building Heterojunction with Conjugated 2,4,6-Triaminopyrimidine-g-C3N4
by Jiahui Lou, Lihong Wang, Yaqiong Huang, Jun Xing and Xiaojie Yang
Molecules 2024, 29(16), 3716; https://doi.org/10.3390/molecules29163716 - 6 Aug 2024
Viewed by 117
Abstract
Photocatalysis is one of the most effective ways to solve environmental problems by solving pollutants. This article designed and prepared a conjugated system of 2,4,6-triaminopyrimidine-g-C3N4 (TAP-CN) to modify ZnO NWs. We systematically studied the photocatalytic performance of ZnO NWs modified [...] Read more.
Photocatalysis is one of the most effective ways to solve environmental problems by solving pollutants. This article designed and prepared a conjugated system of 2,4,6-triaminopyrimidine-g-C3N4 (TAP-CN) to modify ZnO NWs. We systematically studied the photocatalytic performance of ZnO NWs modified with different ratios of TAP-CN. The results showed that 9 wt% TAP-CN-30/ZnO NWs had the best degradation effect on Rhodamine B dye. The degradation rate was 99.36% in 80 min. The excellent degradation performance was attributed to the TAP-CN conjugated system promoting photo-generated charge transfer. This work provided guidance for designing efficient composite catalysts for application in other renewable energy fields. Full article
(This article belongs to the Special Issue Advanced Metal-Free Composites for Photocatalytic Application)
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12 pages, 2592 KiB  
Article
Micro-Structure Engineering in Pd-InOx Catalysts and Mechanism Studies for CO2 Hydrogenation to Methanol
by Fengwang Zhao, Gemeng Liang, Xiaoli Yang, Yang Lei, Fayi Jin, Leilei Xu, Chuanhui Zhang, Wei Jiang, Haoxi Ben and Xingyun Li
Molecules 2024, 29(16), 3715; https://doi.org/10.3390/molecules29163715 - 6 Aug 2024
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Abstract
Significant interest has emerged for the application of Pd-In2O3 catalysts as high-performance catalysts for CO2 hydrogenation to CH3OH. However, precise active site control in these catalysts and understanding their reaction mechanisms remain major challenges. In this investigation, [...] Read more.
Significant interest has emerged for the application of Pd-In2O3 catalysts as high-performance catalysts for CO2 hydrogenation to CH3OH. However, precise active site control in these catalysts and understanding their reaction mechanisms remain major challenges. In this investigation, a series of Pd-InOx catalysts were synthesized, revealing three distinct types of active sites: In-O, Pd-O(H)-In, and Pd2In3. Lower Pd loadings exhibited Pd-O(H)-In sites, while higher loadings resulted in Pd2In3 intermetallic compounds. These variations impacted catalytic performance, with Pd-O(H)-In catalysts showing heightened activity at lower temperatures due to the enhanced CO2 adsorption and H2 activation, and Pd2In3 catalysts performing better at elevated temperatures due to the further enhanced H2 activation. In situ DRIFTS studies revealed an alteration in key intermediates from *HCOO over In-O bonds to *COOH over Pd-O(H)-In and Pd2In3 sites, leading to a shift in the main reaction pathway transition and product distribution. Our findings underscore the importance of active site engineering for optimizing catalytic performance and offer valuable insights for the rational design of efficient CO2 conversion catalysts. Full article
(This article belongs to the Special Issue Green Synthesis and Environmental Catalysis)
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