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Molecules, Volume 27, Issue 16 (August-2 2022) – 307 articles

Cover Story (view full-size image): In this paper, amphiphilic copolymers with temperature-, pH-, ion-, and β-cyclodextrin (β-CD)-responsive properties were prepared, and the laws of changes in the properties in response to external stimuli were systematically and quantitatively studied. The β-CD-modified surfaces were fabricated to immobilize copolymers via adamantyl groups. Then, the antifouling and antibacterial performance was further evaluated via the fluorescence intensity of bovine serum albumin (BSA) adsorbed on the surfaces and the spread plate method. A 78.4% BSA desorption rate and a 96.8% sterilization rate were achieved by the PAdaM3QA−10% coating. In summary, this work prepared a multiple-stimuli-responsive amphiphilic copolymer for antifouling and antibacterial functionality via a “resistance–kill–release” mechanism. View this paper
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Article
Selenium(IV) Polybromide Complexes: Structural Diversity Driven by Halogen and Chalcogen Bonding
Molecules 2022, 27(16), 5355; https://doi.org/10.3390/molecules27165355 - 22 Aug 2022
Viewed by 471
Abstract
Reactions between bromoselenate(IV)-containing solutions, dibromine and salts of pyridinium-family organic cations resulted in structurally diverse, bromine-rich polybromine-bromoselenates(IV): (4-MePyH)5[Se2Br9][SeBr6](Br3)2 (1), (2-MePyH)2{[SeBr6](Br2)} (2), (PyH) [...] Read more.
Reactions between bromoselenate(IV)-containing solutions, dibromine and salts of pyridinium-family organic cations resulted in structurally diverse, bromine-rich polybromine-bromoselenates(IV): (4-MePyH)5[Se2Br9][SeBr6](Br3)2 (1), (2-MePyH)2{[SeBr6](Br2)} (2), (PyH)2{[SeBr5]Br(Br2)2} (3), (1-MePy)2{[SeBr6](Br2)} (4). The compounds feature halogen and (in the case of 3) chalcogen bonding in solid state, resulting in formation of supramolecular architectures of different dimensionality. DFT calculations allowed estimation of the energies of non-covalent interactions in 14; additionally, characterization by Raman spectroscopy was performed. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry)
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Review
The Current Situation of Pea Protein and Its Application in the Food Industry
Molecules 2022, 27(16), 5354; https://doi.org/10.3390/molecules27165354 - 22 Aug 2022
Viewed by 568
Abstract
Pea (Pisum sativum) is an important source of nutritional components and is rich in protein, starch, and fiber. Pea protein is considered a high-quality protein and a functional ingredient in the global industry due to its low allergenicity, high protein content, [...] Read more.
Pea (Pisum sativum) is an important source of nutritional components and is rich in protein, starch, and fiber. Pea protein is considered a high-quality protein and a functional ingredient in the global industry due to its low allergenicity, high protein content, availability, affordability, and deriving from a sustainable crop. Moreover, pea protein has excellent functional properties such as solubility, water, and oil holding capacity, emulsion ability, gelation, and viscosity. Therefore, these functional properties make pea protein a promising ingredient in the food industry. Furthermore, several extraction techniques are used to obtain pea protein isolate and concentrate, including dry fractionation, wet fractionation, salt extraction, and mild fractionation methods. Dry fractionation is chemical-free, has no loss of native functionality, no water use, and is cost-effective, but the protein purity is comparatively low compared to wet extraction. Pea protein can be used as a food emulsifier, encapsulating material, a biodegradable natural polymer, and also in cereals, bakery, dairy, and meat products. Therefore, in this review, we detail the key properties related to extraction techniques, chemistry, and structure, functional properties, and modification techniques, along with their suitable application and health attributes. Full article
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Article
Autochthonous Arthrospira platensis Gomont Driven Nickel (Ni) Phycoremediation from Cooking Oil Industrial Effluent
Molecules 2022, 27(16), 5353; https://doi.org/10.3390/molecules27165353 - 22 Aug 2022
Viewed by 394
Abstract
Nickel (Ni) leftovers arise from both catalyst application interventions and Ni alloy piping of the cooking oil industry (COI) being wasted as pollutants of freshwater bodies via discharged effluent. The current study assessed one of the indigenously feasible Ni removal systems comprising autochthonous [...] Read more.
Nickel (Ni) leftovers arise from both catalyst application interventions and Ni alloy piping of the cooking oil industry (COI) being wasted as pollutants of freshwater bodies via discharged effluent. The current study assessed one of the indigenously feasible Ni removal systems comprising autochthonous Arthrospira platensis Gomont (AP)-driven Ni phycoremediation cells (NPCs). After screening AP for hyperaccumulation in the Ni spiked solution, AP was transferred to the NPCs. Propagation of the AP inoculum was proportionate to the pollution load drop of COI with 22.97 and 55.07% drops in the biochemical (BOD) and chemical oxygen demand (COD), respectively. With the 0.11 bioconcentration factor, there was an uptake of 14.24 g mineral with 16.22% Ni removal and a 36.35 desorption ratio. The experimental data closely fitted with the Langmuir and Freundlich isotherms, respectively. The study concluded that A. platensis could be taken for treatment of Ni-loaded industrial effluents at the microcosmic level. Full article
(This article belongs to the Special Issue Sustainable Algal Bioremediation for Heavy Metals in Wastewater)
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Article
The First Convergent Synthesis of 23,23-Difluoro-25-hydroxyvitamin D3 and Its 24-Hydroxy Derivatives: Preliminary Assessment of Biological Activities
Molecules 2022, 27(16), 5352; https://doi.org/10.3390/molecules27165352 - 22 Aug 2022
Viewed by 398
Abstract
In this paper, we report an efficient synthetic route for the 23,23-difluoro-25-hydroxyvitamin D3 (5) and its 24-hydroxylated analogues (7,8), which are candidates for the CYP24A1 main metabolites of 5. The key fragments, 23,23-difluoro-CD-ring precursors ( [...] Read more.
In this paper, we report an efficient synthetic route for the 23,23-difluoro-25-hydroxyvitamin D3 (5) and its 24-hydroxylated analogues (7,8), which are candidates for the CYP24A1 main metabolites of 5. The key fragments, 23,23-difluoro-CD-ring precursors (911), were synthesized starting from Inhoffen-Lythgoe diol (12), and introduction of the C23 difluoro unit to α-ketoester (19) was achieved using N,N-diethylaminosulfur trifluoride (DAST). Preliminary biological evaluation revealed that 23,23-F2-25(OH)D3 (5) showed approximately eight times higher resistance to CYP24A1 metabolism and 12 times lower VDR-binding affinity than its nonfluorinated counterpart 25(OH)D3 (1). Full article
(This article belongs to the Special Issue Steroid Chemistry: Synthesis and Conformational Studies)
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Article
Nanostructured Electrospun Polycaprolactone—Propolis Mats Composed of Different Morphologies for Potential Use in Wound Healing
Molecules 2022, 27(16), 5351; https://doi.org/10.3390/molecules27165351 - 22 Aug 2022
Viewed by 479
Abstract
This study aimed to investigate different types of morphologies obtained using the electrospinning process to produce a material that enables wound healing while performing a controlled release. Using benign solvents, the authors prepared and characterised electrospun polycaprolactone mats loaded with propolis, a popular [...] Read more.
This study aimed to investigate different types of morphologies obtained using the electrospinning process to produce a material that enables wound healing while performing a controlled release. Using benign solvents, the authors prepared and characterised electrospun polycaprolactone mats loaded with propolis, a popular extract in traditional medicine with potential for skin repair. Different morphologies were obtained from distinct storage periods of the solution before electrospinning to investigate the effect of PCL hydrolysis (average diameters of fibres and beads: 159.2–280.5 nm and 1.9–5.6 μm, respectively). Phytochemical and FTIR analyses of the extract confirmed propolis composition. GPC and viscosity analyses showed a decrease in polymer molecular weight over the storage period (about a 70% reduction over 14 days) and confirmed that it was responsible for the nanostructure diversity. Moreover, propolis acted as a lubricant agent, affecting the spun solutions’ viscosity and the thermal properties and hydrophilicity of the mats. All samples were within the value range of the water vapour transpiration rate of the commercial products (1263.08 to 2179.84 g/m2·day). Even though the presence of beads did not affect the propolis release pattern, an in vitro wound-healing assay showed that propolis-loaded mats composed of beaded fibres increased the cell migration process. Thus, these films could present the potential for use in wound dressing applications. Full article
(This article belongs to the Special Issue Sustainable Materials for Healthcare: Green Drug Delivery and Devices)
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Article
Anti-Cancer Effect of Sesquiterpene and Triterpenoids from Agarwood of Aquilaria sinensis
Molecules 2022, 27(16), 5350; https://doi.org/10.3390/molecules27165350 - 22 Aug 2022
Viewed by 416
Abstract
Two new guaiane sesquiterpenes, aquisinenoids A and B (1 and 2), two new eudesmane-type sesquiterpenoids, aquisinenoids C and D (3 and 4), one new cucurbitacin, aquisinenoid E (5), and five known cucurbitacins (610) [...] Read more.
Two new guaiane sesquiterpenes, aquisinenoids A and B (1 and 2), two new eudesmane-type sesquiterpenoids, aquisinenoids C and D (3 and 4), one new cucurbitacin, aquisinenoid E (5), and five known cucurbitacins (610) were isolated from agarwood of Aquilaria sinensis. The structures of these new compounds, including their absolute configurations, were characterized by spectroscopic and computational methods. The biological evaluation showed that compounds 3 and 9 had an anti-cancer effect on most of the cancer cells at 5 μM, especially in human breast cancer cells. Interestingly, the new compound 3 exhibited more sensitivity on cancer cells than normal cells, highlighting its potential as a novel anti-cancer agent. Mechanically, compound 3 treatment increased the ROS generation and triggered apoptosis of human breast cancer cells. Full article
(This article belongs to the Section Natural Products Chemistry)
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Review
Veratrum parviflorum: An Underexplored Source for Bioactive Steroidal Alkaloids
Molecules 2022, 27(16), 5349; https://doi.org/10.3390/molecules27165349 - 22 Aug 2022
Viewed by 409
Abstract
Plants of the Veratrum genus have been used throughout history for their emetic properties, rheumatism, and for the treatment of high blood pressure. However, inadvertent consumption of these plants, which resemble wild ramps, induces life-threatening side effects attributable to an abundance of steroidal [...] Read more.
Plants of the Veratrum genus have been used throughout history for their emetic properties, rheumatism, and for the treatment of high blood pressure. However, inadvertent consumption of these plants, which resemble wild ramps, induces life-threatening side effects attributable to an abundance of steroidal alkaloids. Several of the steroidal alkaloids from Veratrum spp. have been investigated for their ability to antagonize the Hedgehog (Hh) signaling pathway, a key pathway for embryonic development and cell proliferation. Uncontrolled activation of this pathway is linked to the development of various cancers; most notably, basal cell carcinoma and acute myeloid leukemia. Additional investigation of Veratrum spp. may lead to the identification of novel alkaloids with the potential to serve as chemotherapeutics. V. parviflorum is a relatively uncommon species of Veratrum that resides in the southeastern regions of North America. The phytochemical profile of this plant remains largely unexplored; however, bioactive steroidal alkaloids, including cyclopamine, veratramine, veratridine, and verazine were identified in its extract. The structural elucidation and bioactivity assessment of steroidal alkaloids in lesser abundance within the extract of V. parviflorum may yield potent Hh pathway inhibitors. This review seeks to consolidate the botanical and phytochemical information regarding V. parviflorum. Full article
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Article
The Obesity Amelioration Effect in High-Fat-Diet Fed Mice of a Homogeneous Polysaccharide from Codonopsis pilosula
Molecules 2022, 27(16), 5348; https://doi.org/10.3390/molecules27165348 - 22 Aug 2022
Viewed by 466
Abstract
A homogeneous polysaccharide coded as CPP−1 was extracted and purified from the root of Codonopsis pilosula (Franch.) Nannf. by water extraction, ethanol precipitation, and column chromatography. Its structure was analyzed by HPGPC-ELSD, HPLC, GC-MS, FT-IR, and NMR techniques. The results indicated that CPP−1 [...] Read more.
A homogeneous polysaccharide coded as CPP−1 was extracted and purified from the root of Codonopsis pilosula (Franch.) Nannf. by water extraction, ethanol precipitation, and column chromatography. Its structure was analyzed by HPGPC-ELSD, HPLC, GC-MS, FT-IR, and NMR techniques. The results indicated that CPP−1 was composed of mannose (Man), glucose (Glc), galactose (Gal), and arabinose (Ara) at a molar ratio of 5.86 : 51.69 : 34.34 : 8.08. The methylation analysis revealed that the main glycosidic linkage types of CPP−1 were (1→)-linked-Glc residue, (1→3)-linked-Glc residues, (1→4)-linked-Gal residue, (1→2,3,4)-linked-Glc residue, (1→)-linked-Man residue, (1→3,4)-linked-Glc residue, and (1→)-linked-Ara residue. In vivo efficacy trial illustrated that CPP−1 supplements could alleviate HFD-induced mice obesity significantly, as well as improve obesity-induced disorders of glucose metabolism, alleviate insulin resistance, and improve the effects of lipid metabolism. The findings indicate that this polysaccharide has the potential for the treatment of obesity. Full article
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Article
Hepatoprotective Activity of Ethanol Extract of Rice Solid-State Fermentation of Ganoderma tsugae against CCl4-Induced Acute Liver Injury in Mice
Molecules 2022, 27(16), 5347; https://doi.org/10.3390/molecules27165347 - 22 Aug 2022
Viewed by 405
Abstract
Ganoderma tsugae is well known as a medicinal mushroom in China and many Asian countries, while its fermentation technique and corresponding pharmacological activity are rarely reported. In this study, a wild G. tsugae strain (G42) with high triterpenoid content was screened from nine [...] Read more.
Ganoderma tsugae is well known as a medicinal mushroom in China and many Asian countries, while its fermentation technique and corresponding pharmacological activity are rarely reported. In this study, a wild G. tsugae strain (G42) with high triterpenoid content was screened from nine strains by rice solid-state fermentation, and 53.86 mg/g triterpenoids could be produced under optimized conditions; that is, inoculation amount 20%, fermentation temperature 27 °C, and culture time 45 days. The hepatoprotective activity of G42 ethanol extract was evaluated by CCl4-induced liver injury in mice, in which changes in the levels of aspartate aminotransferase (AST), alanine aminotransferase (ALT), oxidation-related factors, and inflammatory cytokines in serum or liver samples demonstrated the therapeutic effect. In addition, the ethanol extract of G42 reduced the incidence of necrosis and inflammatory infiltration, and decreased protein expression levels of phosphor-nuclear factor-κB (NF-κB), interleukin-Iβ (IL-1β), and nuclear factor erythroid-2-related factor 2 (NRF2). The chemical composition of the ethanol extract was analyzed by high-resolution mass spectrometry and molecular networking. Three main triterpenoids, namely platycodigenin, cucurbitacin IIb, and ganolecidic acid B were identified. This work provided an optimized fermentation method for G. tsugae, and demonstrated that its fermentation extract might be developed as a functional food with a hepatoprotective effect. Full article
(This article belongs to the Special Issue Structural Analysis and Biological Evaluation of Compounds from Fungi)
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Article
Phytochemical Screening, Anti-Inflammatory, and Antidiabetic Activities of Different Extracts from Caralluma edulis Plant
Molecules 2022, 27(16), 5346; https://doi.org/10.3390/molecules27165346 - 22 Aug 2022
Viewed by 401
Abstract
The plant Caralluma edulis is traditionally used against diabetes and inflammatory conditions in Pakistan. This study was designed to provide scientific validation of the traditional use of Caralluma edulis. Phytochemicals were extracted from the plant by different solvents (distilled water, methanol, ethanol, [...] Read more.
The plant Caralluma edulis is traditionally used against diabetes and inflammatory conditions in Pakistan. This study was designed to provide scientific validation of the traditional use of Caralluma edulis. Phytochemicals were extracted from the plant by different solvents (distilled water, methanol, ethanol, and acetone) using the Soxhlet’s extraction method. Bioactive compounds were detected by gas chromatography–mass spectrometry (GC-MS). The in vitro anti-inflammatory activities (albumin denaturation, membrane stabilization, and proteinase inhibition) and antioxidant capacity (DPPH scavenging activity, FRAP reducing activity) of different extracts from Caralluma edulis were assessed. The antidiabetic potential of Caralluma edulis plant extracts was determined in acute and subacute diabetic rabbit models. Oxidative stress and enzymatic antioxidant status were also estimated in MDA, CAT, and SOD levels. Results showed that the methanol extract yielded the highest contents of phenolics, flavonoids, alkaloids, and terpenoids. The in vitro anti-inflammatory activity and antioxidant potential of the methanol extract were the highest among the tested solvents. The tested extracts did not show any remarkable antidiabetic activity in the acute diabetic model. However, all tested extracts demonstrated antidiabetic potential in the subacute diabetic model. No adverse effect was observed at the tested dose (200 mg/kg) of Caralluma edulis extracts in experimental animals. It is concluded that methanol is the key solvent for extracting bioactive compounds from Caralluma edulis. The plant can be used against inflammatory disorders and may prove a potential candidate for drug development. Long-term use of Caralluma edulis at the tested dose (200 mg/kg) showed antidiabetic properties in the animal model. Full article
(This article belongs to the Special Issue Bioactive Natural Compounds: Isolation, Analysis and Evaluation)
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Article
A Novel Potent Crystalline Chitin Decomposer: Chitin Deacetylase from Acinetobacter schindleri MCDA01
Molecules 2022, 27(16), 5345; https://doi.org/10.3390/molecules27165345 - 22 Aug 2022
Viewed by 339
Abstract
Chitosan is a functional ingredient that is widely used in food chemistry as an emulsifier, flocculant, antioxidant, or preservative. Chitin deacetylases (CDAs) can catalyze the hydrolysis of acetyl groups, making them useful in the clean production of chitosan. However, the high inactivity of [...] Read more.
Chitosan is a functional ingredient that is widely used in food chemistry as an emulsifier, flocculant, antioxidant, or preservative. Chitin deacetylases (CDAs) can catalyze the hydrolysis of acetyl groups, making them useful in the clean production of chitosan. However, the high inactivity of crystalline chitin catalyzed by CDAs has been regarded as the technical bottleneck of crystalline chitin deacetylation. Here, we mined the AsCDA gene from the genome of Acinetobacter schindleri MCDA01 and identified a member of the uraD_N-term-dom superfamily, which was a novel chitin deacetylase with the highest deacetylation activity. The AsCDA gene was expressed in Escherichia coli BL21 by IPTG induction, whose activity to colloidal chitin, α-chitin, and β-chitin reached 478.96 U/mg, 397.07 U/mg, and 133.27 U/mg, respectively. In 12 h, the enzymatic hydrolysis of AsCDA removed 63.05% of the acetyl groups from α-chitin to prepare industrial chitosan with a degree of deacetylation higher than 85%. AsCDA, as a potent chitin decomposer in the production of chitosan, plays a positive role in the upgrading of the chitosan industry and the value-added utilization of chitin biological resources. Full article
(This article belongs to the Special Issue The Application of Enzyme in Food Chemistry)
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Review
The Genus Broussonetia: An Updated Review of Phytochemistry, Pharmacology and Applications
Molecules 2022, 27(16), 5344; https://doi.org/10.3390/molecules27165344 - 22 Aug 2022
Viewed by 409
Abstract
The Broussonetia genus (Moraceae), recognized for its value in many Chinese traditional herbs, mainly includes Broussonetia papyrifera (L.) L’Hér. ex Vent. (BP), Broussonetia kazinoki Siebold (BK), and Broussonetia luzonica (Blanco) Bureau (BL). Hitherto, researchers have found 338 [...] Read more.
The Broussonetia genus (Moraceae), recognized for its value in many Chinese traditional herbs, mainly includes Broussonetia papyrifera (L.) L’Hér. ex Vent. (BP), Broussonetia kazinoki Siebold (BK), and Broussonetia luzonica (Blanco) Bureau (BL). Hitherto, researchers have found 338 compounds isolated from BP, BK, and BL, which included flavonoids, polyphenols, phenylpropanoids, alkaloids, terpenoids, steroids, and others. Moreover, its active compounds and extracts have exhibited a variety of pharmacological effects such as antitumor, antioxidant, anti-inflammatory, antidiabetic, anti-obesity, antibacterial, and antiviral properties, and its use against skin wrinkles. In this review, the phytochemistry and pharmacology of Broussonetia are updated systematically, after its applications are first summarized. In addition, this review also discusses the limitations of investigations and the potential direction of Broussonetia. This review can help to further understand the phytochemistry, pharmacology, and other applications of Broussonetia, which paves the way for future research. Full article
(This article belongs to the Section Natural Products Chemistry)
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Article
Photo-Assisted Removal of Rhodamine B and Nile Blue Dyes from Water Using CuO–SiO2 Composite
Molecules 2022, 27(16), 5343; https://doi.org/10.3390/molecules27165343 - 22 Aug 2022
Viewed by 424
Abstract
Wastewater from the textile industries contaminates the natural water and affects the aquatic environment, soil fertility and biological ecosystem through discharge of different hazardous effluents. Therefore, it is essential to remove such dissolved toxic materials from water by applying more efficient techniques. We [...] Read more.
Wastewater from the textile industries contaminates the natural water and affects the aquatic environment, soil fertility and biological ecosystem through discharge of different hazardous effluents. Therefore, it is essential to remove such dissolved toxic materials from water by applying more efficient techniques. We performed a comparative study on the removal of rhodamine B (RhB) and Nile blue (NB) from water through a catalytic/photocatalytic approach while using a CuO–SiO2 based nanocomposite. The CuO–SiO2 nanocomposite was synthesized through a sol–gel process using copper nitrate dihydrate and tetraethylorthosilicate as CuO and SiO2 precursors, respectively, with ammonia solution as the precipitating agent. The synthesized nanocomposites were characterized, for their structure, morphology, crystallinity, stability, surface area, pore size and pore volume, by using a scanning electron microscope (SEM), transmission electron microscope (TEM), energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and Brunauer–Emmett–Teller (BET) techniques. The CuO–SiO2 nanocomposite was used for potential environmental applications in the terms of its catalytic and photocatalytic activities toward the degradation of rhodamine B (RhB) and Nile blue (NB) dyes, in the presence and absence of light, while monitoring the degradation process of dyes by UV-Visible spectroscopy. The catalytic efficiency of the same composite was studied and discussed in terms of changes in the chemical structures of dyes and other experimental conditions, such as the presence and absence of light. Moreover, the composite showed 85% and 90% efficiency towards the removal of rhodamine B and Nile blue dyes respectively. Thus, the CuO–SiO2 nanocomposite showed better efficiency toward removal of Nile blue as compared to rhodamine B dye while keeping other experimental variables constant. This can be attributed to the structure–property relationships and compatibility of a catalyst with the molecular structures of dyes. Full article
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Article
Photocatalytic Isomerization of (E)-Anethole to (Z)-Anethole
Molecules 2022, 27(16), 5342; https://doi.org/10.3390/molecules27165342 - 22 Aug 2022
Viewed by 364
Abstract
Natural product (E)-anethole was isomerized to (Z)-anethole in a photocatalytic reaction. For this purpose, a self-designed cheap photoreactor was constructed. Among 11 photosensitizers (organo and metal complex compounds), Ir(p-tBu-ppy)3 led to the highest conversion. Triplet energies [...] Read more.
Natural product (E)-anethole was isomerized to (Z)-anethole in a photocatalytic reaction. For this purpose, a self-designed cheap photoreactor was constructed. Among 11 photosensitizers (organo and metal complex compounds), Ir(p-tBu-ppy)3 led to the highest conversion. Triplet energies of (E)- and (Z)-anethole were predicted theoretically by DFT calculations to support the selection of appropriate photosensitizers. A catalyst loading of 0.1 mol% gave up to 90% conversion in gram scale. Further additives were not required and mild irradiation with light of 400 nm overnight was sufficient. As a proof of concept, (E)- and (Z)-anethole were dihydroxylated diastereoselectively to obtain diastereomerically pure like- and unlike-configured diols, respectively. Full article
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Article
Biophysical Characterization of the Interaction between a Transport Human Plasma Protein and the 5,10,15,20-Tetra(pyridine-4-yl)porphyrin
Molecules 2022, 27(16), 5341; https://doi.org/10.3390/molecules27165341 - 22 Aug 2022
Viewed by 332
Abstract
The interaction between human serum albumin (HSA) and the non-charged synthetic photosensitizer 5,10,15,20-tetra(pyridine-4-yl)porphyrin (4-TPyP) was evaluated by in vitro assays under physiological conditions using spectroscopic techniques (UV-vis, circular dichroism, steady-state, time-resolved, synchronous, and 3D-fluorescence) combined with in silico calculations by molecular docking. The [...] Read more.
The interaction between human serum albumin (HSA) and the non-charged synthetic photosensitizer 5,10,15,20-tetra(pyridine-4-yl)porphyrin (4-TPyP) was evaluated by in vitro assays under physiological conditions using spectroscopic techniques (UV-vis, circular dichroism, steady-state, time-resolved, synchronous, and 3D-fluorescence) combined with in silico calculations by molecular docking. The UV-vis and steady-state fluorescence parameters indicated a ground-state association between HSA and 4-TPyP and the absence of any dynamic fluorescence quenching was confirmed by the same average fluorescence lifetime for HSA without (4.76 ± 0.11 ns) and with 4-TPyP (4.79 ± 0.14 ns). Therefore, the Stern–Volmer quenching (KSV) constant reflects the binding affinity, indicating a moderate interaction (104 M−1) being spontaneous (ΔG°= -25.0 kJ/mol at 296 K), enthalpically (ΔH° = -9.31 ± 1.34 kJ/mol), and entropically (ΔS° = 52.9 ± 4.4 J/molK) driven. Binding causes only a very weak perturbation on the secondary structure of albumin. There is just one main binding site in HSA for 4-TPyP (n ≈ 1.0), probably into the subdomain IIA (site I), where the Trp-214 residue can be found. The microenvironment around this fluorophore seems not to be perturbed even with 4-TPyP interacting via hydrogen bonding and van der Waals forces with the amino acid residues in the subdomain IIA. Full article
(This article belongs to the Special Issue Porphyrin-Based Compounds: Synthesis and Application)
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Article
Remediation of Soil Mercury by Modified Vermiculite-Montmorillonite and Its Effect on the Growth of Brassica chinensis L.
Molecules 2022, 27(16), 5340; https://doi.org/10.3390/molecules27165340 - 22 Aug 2022
Viewed by 331
Abstract
In this study, the surface of vermiculite-montmorillonite was modified by MnO2 loading. The modified vermiculite-montmorillonite was added to remediate the potentially toxic trace element (PTE) Hg present in soil containing coal gangue. Pot experiments were conducted to analyze and compare the pH [...] Read more.
In this study, the surface of vermiculite-montmorillonite was modified by MnO2 loading. The modified vermiculite-montmorillonite was added to remediate the potentially toxic trace element (PTE) Hg present in soil containing coal gangue. Pot experiments were conducted to analyze and compare the pH values, Hg contents and Hg species present in coal gangue-containing soil, with and without the modified materials added, to determine whether the addition of modified materials had an effect on the growth of Brassica chinensis L. Results showed that with the addition of 35 g·kg−1 modified vermiculite-montmorillonite, the pH of soil increased by a value of 0.79, compared with that in the control group. When 15 g·kg−1 was added, the concentration of Hg in soil decreased by 98.2%. The addition of modified materials promoted the transformation of Hg in soil from a bioavailable form to an unavailable form; that is, the content of the residual form increased. The plant height and biomass of Brassica chinensis L. also increased, which indicated that the addition of modifiers can increase soil productivity, reduce the effects of PTEs on organisms in soil, and promote plant growth. Therefore, the addition of modified vermiculite-montmorillonite can achieve remediation of coal gangue-containing soil. Full article
(This article belongs to the Special Issue Molecular Structure of Minerals)
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Article
Pitahaya Peel: A By-Product with Great Phytochemical Potential, Biological Activity, and Functional Application
Molecules 2022, 27(16), 5339; https://doi.org/10.3390/molecules27165339 - 22 Aug 2022
Viewed by 353
Abstract
Hylocereus spp. present two varieties of commercial interest due to their color, organoleptic characteristics, and nutritional contribution, such as Hylocerous polyrhizus and Selenicerus undatus. The fruit recognized as dragon fruit or Pitahaya is an exotic fruit whose pulp is consumed, while the [...] Read more.
Hylocereus spp. present two varieties of commercial interest due to their color, organoleptic characteristics, and nutritional contribution, such as Hylocerous polyrhizus and Selenicerus undatus. The fruit recognized as dragon fruit or Pitahaya is an exotic fruit whose pulp is consumed, while the peel is discarded during the process. Studies indicate that the pulp has vitamin C and betalains, and seeds are rich in essential fatty acids, compounds that can contribute to the prevention of chronic non-communicable diseases (cancer, hypertension, and diabetes). In the present study, polyphenolic compounds, biological activity, and fatty acids present in the peel of the two varieties of pitahaya peel were evaluated, showing as a result that the variety S. undatus had higher antioxidant activity with 51% related to the presence of flavonoids 357 mgRE/g sample and fatty acids (hexadecanoic acid and linoleate) with 0.310 and 0.248 mg AG/g sample, respectively. On the other hand, H. polyrhizuun showed a significant difference in the inhibitory activity of amylase and glucosidase enzymes with 68% and 67%, respectively. We conclude that pitahaya peel has potential health effects and demonstrate that methylated fatty acids could be precursors to betalain formation, as well as showing effects against senescence and as a biological control against insects; in the same way, the peel can be reused as a by-product for the extraction of important enzymes in the pharmaceutical and food industry. Full article
(This article belongs to the Special Issue Natural Polyphenols: Isolation, Characterization and Health Benefits)
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Article
CRISPR/Cas12a Coupling with Magnetic Nanoparticles and Cascaded Strand Displacement Reaction for Ultrasensitive Fluorescence Determination of Exosomal miR-21
Molecules 2022, 27(16), 5338; https://doi.org/10.3390/molecules27165338 - 22 Aug 2022
Viewed by 511
Abstract
Exosomal MicroRNA-21 (miRNA-21, miR-21) is significantly up-regulated in blood samples of patients with lung cancer. Exosomal-derived miR-21 can be used as a promising biomarker for the early diagnosis of lung cancer. This paper develops a fluorescent biosensor based on the combination of magnetic [...] Read more.
Exosomal MicroRNA-21 (miRNA-21, miR-21) is significantly up-regulated in blood samples of patients with lung cancer. Exosomal-derived miR-21 can be used as a promising biomarker for the early diagnosis of lung cancer. This paper develops a fluorescent biosensor based on the combination of magnetic nanoparticles (MNPs), cascade strand displacement reaction (CSDR) and CRISPR/Cas12a to detect the exosomal miR-21 from lung cancer. The powerful separation performance of MNPs can eliminate the potential interference of matrix and reduce the background signal, which is very beneficial for the improvement of specificity and sensitivity. The CSDR can specifically transform one miR-21 into plenty of DNA which can specifically trigger the trans-cleavage nuclease activity of Cas12a, resulting in the cleavage of ssDNA bi-labeled with fluorescent and a quencher. Under the optimized experimental conditions, the developed fluorescence biosensor exhibited high sensitivity and specificity towards the determination of exosomal-derived miR-21 with a linear range from 10 to 1 × 105 fM and a low detection limit of about 0.89 fM. Most importantly, this method can be successfully applied to distinguish the exosomal miR-21 from the lung cancer patients and the healthy people. Full article
(This article belongs to the Special Issue Fluorescence Detection of Biomolecules)
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Article
Renieramycin T Inhibits Melanoma B16F10 Cell Metastasis and Invasion via Regulating Nrf2 and STAT3 Signaling Pathways
Molecules 2022, 27(16), 5337; https://doi.org/10.3390/molecules27165337 - 22 Aug 2022
Viewed by 420
Abstract
As one of marine tetrahydroisoquinoline alkaloids, renieramycin T plays a significant role in inhibiting tumor metastasis and invasion. However, the effect of renieramycin T on inflammation-related tumor metastasis and invasion is still unknown, and its mechanisms remain unclear. Here we established an inflammation-related [...] Read more.
As one of marine tetrahydroisoquinoline alkaloids, renieramycin T plays a significant role in inhibiting tumor metastasis and invasion. However, the effect of renieramycin T on inflammation-related tumor metastasis and invasion is still unknown, and its mechanisms remain unclear. Here we established an inflammation-related tumor model by using the supernatant of RAW264.7 cells to simulate B16F10 mouse melanoma cells. The results indicate that renieramycin T suppressed RAW264.7 cell supernatant-reduced B16F10 cell adhesion to a fibronectin-coated substrate, migration, and invasion through the matrigel in a concentration-dependent manner. Moreover, Western blot results reveal that renieramycin T attenuated the phosphorylation of STAT3 and down-regulated the expression of Nrf2. Together, the above findings suggest a model of renieramycin T in suppressing B16F10 cancer cell migration and invasion. It may serve as a promising drug for the treatment of cancer metastasis. Full article
(This article belongs to the Section Chemical Biology)
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Article
MOBT Alleviates Pulmonary Fibrosis through an lncITPF–hnRNP-l-Complex-Mediated Signaling Pathway
Molecules 2022, 27(16), 5336; https://doi.org/10.3390/molecules27165336 - 22 Aug 2022
Viewed by 390
Abstract
Pulmonary fibrosis is characterized by the destruction of alveolar architecture and the irreversible scarring of lung parenchyma, with few therapeutic options and effective therapeutic drugs. Here, we demonstrate the anti-pulmonary fibrosis of 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl(αS)-α,3,4-trihydroxybenzenepropanoate (MOBT) in mice and a cell model induced [...] Read more.
Pulmonary fibrosis is characterized by the destruction of alveolar architecture and the irreversible scarring of lung parenchyma, with few therapeutic options and effective therapeutic drugs. Here, we demonstrate the anti-pulmonary fibrosis of 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl(αS)-α,3,4-trihydroxybenzenepropanoate (MOBT) in mice and a cell model induced by bleomycin and transforming growth factor-β1. The anti-pulmonary fibrosis of MOBT was evaluated using a MicroCT imaging system for small animals, lung function analysis and H&E and Masson staining. The results of RNA fluorescence in situ hybridization, chromatin immunoprecipitation (ChIP)-PCR, RNA immunoprecipitation, ChIP-seq, RNA-seq, and half-life experiments demonstrated the anti-pulmonary fibrotic mechanism. Mechanistic dissection showed that MOBT inhibited lncITPF transcription by preventing p-Smad2/3 translocation from the cytoplasm to the nucleus, resulting in a reduction in the amount of the lncITPF–hnRNP L complex. The decreased lncITPF–hnRNP L complex reduced MEF2c expression by blocking its alternative splicing, which in turn inhibited the expression of MEF2c target genes, such as TAGLN2 and FMN1. Briefly, MOBT alleviated pulmonary fibrosis through the lncITPF–hnRNP-l-complex-targeted MEF2c signaling pathway. We hope that this study will provide not only a new drug candidate but also a novel therapeutic drug target, which will bring new treatment strategies for pulmonary fibrosis. Full article
(This article belongs to the Special Issue Deep Sequencing in the Human Health)
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Review
Promising Antimycobacterial Activities of Flavonoids against Mycobacterium sp. Drug Targets: A Comprehensive Review
Molecules 2022, 27(16), 5335; https://doi.org/10.3390/molecules27165335 - 22 Aug 2022
Viewed by 492
Abstract
Tuberculosis (TB) caused by the bacterial pathogen Mycobacterium tuberculosis (Mtb) remains a threat to mankind, with over a billion of deaths in the last two centuries. Recent advancements in science have contributed to an understanding of Mtb pathogenesis and developed effective [...] Read more.
Tuberculosis (TB) caused by the bacterial pathogen Mycobacterium tuberculosis (Mtb) remains a threat to mankind, with over a billion of deaths in the last two centuries. Recent advancements in science have contributed to an understanding of Mtb pathogenesis and developed effective control tools, including effective drugs to control the global pandemic. However, the emergence of drug resistant Mtb strains has seriously affected the TB eradication program around the world. There is, therefore, an urgent need to develop new drugs for TB treatment, which has grown researchers’ interest in small molecule-based drug designing and development. The small molecules-based treatments hold significant potential to overcome drug resistance and even provide opportunities for multimodal therapy. In this context, various natural and synthetic flavonoids were reported for the effective treatment of TB. In this review, we have summarized the recent advancement in the understanding of Mtb pathogenesis and the importance of both natural and synthetic flavonoids against Mtb infection studied using in vitro and in silico methods. We have also included flavonoids that are able to inhibit the growth of non-tubercular mycobacterial organisms. Hence, understanding the therapeutic properties of flavonoids can be useful for the future treatment of TB. Full article
(This article belongs to the Special Issue Antitubercular Drug Discovery: Implication and Challenges)
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Review
Effects of UV and UV-vis Irradiation on the Production of Microalgae and Macroalgae: New Alternatives to Produce Photobioprotectors and Biomedical Compounds
Molecules 2022, 27(16), 5334; https://doi.org/10.3390/molecules27165334 - 22 Aug 2022
Viewed by 410
Abstract
In the last decade, algae applications have generated considerable interest among research organizations and industrial sectors. Bioactive compounds, such as carotenoids, and Mycosporine-like amino acids (MAAs) derived from microalgae may play a vital role in the bio and non-bio sectors. Currently, commercial sunscreens [...] Read more.
In the last decade, algae applications have generated considerable interest among research organizations and industrial sectors. Bioactive compounds, such as carotenoids, and Mycosporine-like amino acids (MAAs) derived from microalgae may play a vital role in the bio and non-bio sectors. Currently, commercial sunscreens contain chemicals such as oxybenzone and octinoxate, which have harmful effects on the environment and human health; while microalgae-based sunscreens emerge as an eco-friendly alternative to provide photo protector agents against solar radiation. Algae-based exploration ranges from staple foods to pharmaceuticals, cosmetics, and biomedical applications. This review aims to identify the effects of UV and UV-vis irradiation on the production of microalgae bioactive compounds through the assistance of different techniques and extraction methods for biomass characterization. The efficiency and results focus on the production of a blocking agent that does not damage the aquifer, being beneficial for health and possible biomedical applications. Full article
(This article belongs to the Special Issue New Trends in Skin Care: Topical Delivery of Cosmeceutical Molecules)
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Article
Biological Applications of Ball-Milled Synthesized Biochar-Zinc Oxide Nanocomposite Using Zea mays L.
Molecules 2022, 27(16), 5333; https://doi.org/10.3390/molecules27165333 - 22 Aug 2022
Viewed by 398
Abstract
Nanotechnology is one of the vital and quickly developing areas and has several uses in various commercial zones. Among the various types of metal oxide-based nanoparticles, zinc oxide nanoparticles (ZnO NPs) are frequently used because of their effective properties. The ZnO nanocomposites are [...] Read more.
Nanotechnology is one of the vital and quickly developing areas and has several uses in various commercial zones. Among the various types of metal oxide-based nanoparticles, zinc oxide nanoparticles (ZnO NPs) are frequently used because of their effective properties. The ZnO nanocomposites are risk-free and biodegradable biopolymers, and they are widely being applied in the biomedical and therapeutics fields. In the current study, the biochar-zinc oxide (MB-ZnO) nanocomposites were prepared using a solvent-free ball-milling technique. The prepared MB-ZnO nanocomposites were characterized through scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) spectroscopy, X-ray powder diffraction (XRD), and thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FTIR), and ultraviolet–visible (UV) spectroscopy. The MB-ZnO particles were measured as 43 nm via the X-ray line broadening technique by applying the Scherrer equation at the highest peak of 36.36°. The FTIR spectroscope results confirmed MB-ZnO’s formation. The band gap energy gap values of the MB-ZnO nanocomposites were calculated as 2.77 eV by using UV–Vis spectra. The MB-ZnO nanocomposites were tested in various in vitro biological assays, including biocompatibility assays against the macrophages and RBCs and the enzymes’ inhibition potential assay against the protein kinase, alpha-amylase, cytotoxicity assays of the leishmanial parasites, anti-inflammatory activity, antifungal activity, and antioxidant activities. The maximum TAC (30.09%), TRP (36.29%), and DPPH radicals’ scavenging potential (49.19%) were determined at the maximum dose of 200 µg/mL. Similarly, the maximum activity at the highest dose for the anti-inflammatory (76%), at 1000 μg/mL, alpha-amylase inhibition potential (45%), at 1000 μg/mL, antileishmanial activity (68%), at 100 μg/mL, and antifungal activity (73 ± 2.1%), at 19 mg/mL, was perceived, respectively. It did not cause any potential harm during the biocompatibility and cytotoxic assay and performed better during the anti-inflammatory and antioxidant assay. MB-ZnO caused moderate enzyme inhibition and was more effective against pathogenic fungus. The results of the current study indicated that MB-ZnO nanocomposites could be applied as effective catalysts in various processes. Moreover, this research provides valuable and the latest information to the readers and researchers working on biopolymers and nanocomposites. Full article
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Correction
Correction: Saoudi et al. The Role of Allium subhirsutum L. in the Attenuation of Dermal Wounds by Modulating Oxidative Stress and Inflammation in Wistar Albino Rats. Molecules 2021, 26, 4875
Molecules 2022, 27(16), 5332; https://doi.org/10.3390/molecules27165332 - 22 Aug 2022
Viewed by 227
Abstract
The authors wish to make the following change to their paper [...] Full article
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Article
Purification of Indole Contained in Wash Oil by Combination of Extraction and Crystallization (Part 1: Recovery and Concentration of Indole Contained in Wash Oil by Solvent Extraction)
Molecules 2022, 27(16), 5331; https://doi.org/10.3390/molecules27165331 - 21 Aug 2022
Viewed by 428
Abstract
For the purpose of determining the high-purity purification of indole (IN) contained in wash oil in concentrations of 5.75%, this study, first of all, investigated the concentration of IN contained in wash oil using a combination of methanol extraction to recover [...] Read more.
For the purpose of determining the high-purity purification of indole (IN) contained in wash oil in concentrations of 5.75%, this study, first of all, investigated the concentration of IN contained in wash oil using a combination of methanol extraction to recover IN in the wash oil, and n-hexane re-extraction to concentrate IN present in the extract phase, recovered through methanol extraction. In order to examine the effect of each operation on the recovery and concentration of IN contained in the wash oil, batch 1-stage and batch co-current 5-stage distribution equilibrium was performed simultaneously. As 5-stage equilibrium extraction and re-extraction progressed, the recovery rate of IN decreased to about 79.1%, while IN composition in the raffinate phase recovered by re-extraction was highly concentrated to about 73.3%. From the high recovery rate and composition of IN obtained through this study, we confirmed that the combination examined by this study was one of the very useful combinations for the concentration of IN present in the wash oil. Furthermore, we reviewed the recovery and concentration process of IN contained in the wash oil using the experiment results of the extraction and the re-extraction obtained from this study. Full article
(This article belongs to the Special Issue Chemistry of Indoles)
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Article
Electrochemical Characteristics of Shewanella loihica PV-4 on Reticulated Vitreous Carbon (RVC) with Different Potentials Applied
Molecules 2022, 27(16), 5330; https://doi.org/10.3390/molecules27165330 - 21 Aug 2022
Viewed by 325
Abstract
The current output of an anodic bioelectrochemical system (BES) depends upon the extracellular electron transfer (EET) rate from electricigens to the electrodes. Thus, investigation of EET mechanisms between electricigens and solid electrodes is essential. Here, reticulated vitreous carbon (RVC) electrodes are used to [...] Read more.
The current output of an anodic bioelectrochemical system (BES) depends upon the extracellular electron transfer (EET) rate from electricigens to the electrodes. Thus, investigation of EET mechanisms between electricigens and solid electrodes is essential. Here, reticulated vitreous carbon (RVC) electrodes are used to increase the surface available for biofilm formation of the known electricigen Shewanella loihica PV-4, which is limited in conventional flat electrodes. S. loihica PV-4 utilizes flavin-mediated EET at potential lower than the outer membrane cytochromes (OMC), while at higher potential, both direct electron transfer (DET) and mediated electron transfer (MET) contribute to the current output. Results show that high electrode potential favors cell attachment on RVC, which enhances the current output. DET is the prevailing mechanism in early biofilm, while the contribution of MET to current output increased as the biofilm matured. Electrochemical analysis under starvation shows that the mediators could be confined in the biofilm. The morphology of biofilm shows bacteria distributed on the top layer of honeycomb structures, preferentially on the flat areas. This study provides insights into the EET pathways of S. loihica PV-4 on porous RVC electrodes at different biofilm ages and different set potential, which is important for the design of real-world BES. Full article
(This article belongs to the Special Issue Electrochemistry Applied in Biological Systems)
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Article
Bio-Derived Fluorescent Carbon Dots: Synthesis, Properties and Applications
Molecules 2022, 27(16), 5329; https://doi.org/10.3390/molecules27165329 - 21 Aug 2022
Viewed by 367
Abstract
The transformation of biowaste into products with added value offers a lucrative role in nation-building. The current work describes the synthesis of highly water-soluble, luminous carbon quantum dots (CQDs) in the size range of 5–10 nm from discarded rice straw. The small spherical [...] Read more.
The transformation of biowaste into products with added value offers a lucrative role in nation-building. The current work describes the synthesis of highly water-soluble, luminous carbon quantum dots (CQDs) in the size range of 5–10 nm from discarded rice straw. The small spherical CQDs that were formed had outstanding optical and luminescent qualities as well as good photostabilities. By performing quantitative multi-assay tests that included antioxidant activities, in vitro stability and colloidal assay investigations as a function of different CQD concentrations, the biocompatibility of CQDs was evaluated. To clearly visualize the type of surface defects and emissive states in produced CQDs, excitation-dependent fluorescence emission experiments have also been carried out. The “waste-to-wealth” strategy that has been devised is a successful step toward the quick and accurate detection of Cu2+ ion in aqueous conditions. The fluorescence-quenching behavior has specified the concentration dependency of the developed sensor in the range of 50 μM to 10 nM, with detection limit value of 0.31 nM. The main advantage of the current research is that it offers a more environmentally friendly, economically viable and scaled-up synthesis of toxicologically screened CQDs for the quick fluorescence detection of Cu2+ ions and opens up new possibilities in wastewater management. Full article
(This article belongs to the Special Issue Inorganic Young Investigators' Contributions Collection)
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Article
The Chemistry of Green and Roasted Coffee by Selectable 1D/2D Gas Chromatography Mass Spectrometry with Spectral Deconvolution
Molecules 2022, 27(16), 5328; https://doi.org/10.3390/molecules27165328 - 21 Aug 2022
Viewed by 443
Abstract
Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain [...] Read more.
Gas chromatography/mass spectrometry (GC/MS) is a long-standing technique for the analysis of volatile organic compounds (VOCs). When coupled with the Ion Analytics software, GC/MS provides unmatched selectivity in the analysis of complex mixtures and it reduces the reliance on high-resolution chromatography to obtain clean mass spectra. Here, we present an application of spectral deconvolution, with mass spectral subtraction, to identify a wide array of VOCs in green and roasted coffees. Automated sequential, two-dimensional GC-GC/MS of a roasted coffee sample produced the retention index and spectrum of 750 compounds. These initial analytes served as targets for subsequent coffee analysis by GC/MS. The workflow resulted in the quantitation of 511 compounds detected in two different green and roasted coffees. Of these, over 100 compounds serve as candidate differentiators of coffee quality, AAA vs. AA, as designated by the Coopedota cooperative in Costa Rica. Of these, 72 compounds survive the roasting process and can be used to discriminate green coffee quality after roasting. Full article
(This article belongs to the Special Issue Application of Metabolomics for Food and Beverages Analysis)
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Review
Mechanistic Insights into the Pharmacological Significance of Silymarin
Molecules 2022, 27(16), 5327; https://doi.org/10.3390/molecules27165327 - 21 Aug 2022
Viewed by 659
Abstract
Medicinal plants are considered the reservoir of diverse therapeutic agents and have been traditionally employed worldwide to heal various ailments for several decades. Silymarin is a plant-derived mixture of polyphenolic flavonoids originating from the fruits and akenes of Silybum marianum and contains three [...] Read more.
Medicinal plants are considered the reservoir of diverse therapeutic agents and have been traditionally employed worldwide to heal various ailments for several decades. Silymarin is a plant-derived mixture of polyphenolic flavonoids originating from the fruits and akenes of Silybum marianum and contains three flavonolignans, silibinins (silybins), silychristin and silydianin, along with taxifolin. Silybins are the major constituents in silymarin with almost 70–80% abundance and are accountable for most of the observed therapeutic activity. Silymarin has also been acknowledged from the ancient period and is utilized in European and Asian systems of traditional medicine for treating various liver disorders. The contemporary literature reveals that silymarin is employed significantly as a neuroprotective, hepatoprotective, cardioprotective, antioxidant, anti-cancer, anti-diabetic, anti-viral, anti-hypertensive, immunomodulator, anti-inflammatory, photoprotective and detoxification agent by targeting various cellular and molecular pathways, including MAPK, mTOR, β-catenin and Akt, different receptors and growth factors, as well as inhibiting numerous enzymes and the gene expression of several apoptotic proteins and inflammatory cytokines. Therefore, the current review aims to recapitulate and update the existing knowledge regarding the pharmacological potential of silymarin as evidenced by vast cellular, animal, and clinical studies, with a particular emphasis on its mechanisms of action. Full article
(This article belongs to the Collection Featured Reviews in Natural Products Chemistry)
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Article
Molecular Dynamics-Assisted Design of High Temperature-Resistant Polyacrylamide/Poloxamer Interpenetrating Network Hydrogels
Molecules 2022, 27(16), 5326; https://doi.org/10.3390/molecules27165326 - 21 Aug 2022
Viewed by 340
Abstract
Polyacrylamide has promising applications in a wide variety of fields. However, conventional polyacrylamide is prone to hydrolysis and thermal degradation under high temperature conditions, resulting in a decrease in solution viscosity with increasing temperature, which limits its practical effect. Herein, combining molecular dynamics [...] Read more.
Polyacrylamide has promising applications in a wide variety of fields. However, conventional polyacrylamide is prone to hydrolysis and thermal degradation under high temperature conditions, resulting in a decrease in solution viscosity with increasing temperature, which limits its practical effect. Herein, combining molecular dynamics and practical experiments, we explored a facile and fast mixing strategy to enhance the thermal stability of polyacrylamide by adding common poloxamers to form the interpenetrating network hydrogel. The blending model of three synthetic polyacrylamides (cationic, anionic, and nonionic) and poloxamers was first established, and then the interaction process between them was simulated by all-atom molecular dynamics. In the results, it was found that the hydrogen bonding between the amide groups on all polymers and the oxygen-containing groups (ether and hydroxyl groups) on poloxamers is very strong, which may be the key to improve the high temperature resistance of the hydrogel. Subsequent rheological tests also showed that poloxamers can indeed significantly improve the stability and viscosity of nonionic polyacrylamide containing only amide groups at high temperatures and can maintain a high viscosity of 3550 mPa·S at 80 °C. Transmission electron microscopy further showed that the nonionic polyacrylamide/poloxamer mixture further formed an interpenetrating network structure. In addition, the Fourier transform infrared test also proved the existence of strong hydrogen bonding between the two polymers. This work provides a useful idea for improving the properties of polyacrylamide, especially for the design of high temperature materials for physical blending. Full article
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