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Molecules, Volume 28, Issue 1 (January-1 2023) – 462 articles

Cover Story (view full-size image): The field occurrence, pharmacokinetic metabolism and terminal magnitudes of fluxapyroxad were elucidated in peanut crops after nationwide applications, as reflected by the original deposition of 8.41–38.15 mg/kg, half–lives of 2.5–8.6 d, and final concentrations of 0.004–37.38 mg/kg. Fluxapyroxad was demethylated to M700F008 (0.02–5.69 mg/kg) and further N–glycosylated to M700F048 (0.04–39.28 mg/kg). The acute risks of the total fluxapyroxad ranged from 0.006% to 0.012%, whereas the chronic risks were 0.415%–1.289% for population groups. The risk quotients for urban groups were significantly higher than those for rural groups and were both negatively correlated with the age of the population. The high-potential exposure risks of fluxapyroxad should be continuously emphasized to protect the human population from their hazardous effects. View this paper
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38 pages, 4678 KiB  
Review
Plant and Microbial Approaches as Green Methods for the Synthesis of Nanomaterials: Synthesis, Applications, and Future Perspectives
by Norah Salem Alsaiari, Fatimah Mohammed Alzahrani, Abdelfattah Amari, Haitham Osman, Hamed N. Harharah, Noureddine Elboughdiri and Mohamed A. Tahoon
Molecules 2023, 28(1), 463; https://doi.org/10.3390/molecules28010463 - 3 Jan 2023
Cited by 34 | Viewed by 7454
Abstract
The unique biological and physicochemical characteristics of biogenic (green-synthesized) nanomaterials (NMs) have attracted significant interest in different fields, with applications in the agrochemical, food, medication delivery, cosmetics, cellular imaging, and biomedical industries. To synthesize biogenic nanomaterials, green synthesis techniques use microorganisms, plant extracts, [...] Read more.
The unique biological and physicochemical characteristics of biogenic (green-synthesized) nanomaterials (NMs) have attracted significant interest in different fields, with applications in the agrochemical, food, medication delivery, cosmetics, cellular imaging, and biomedical industries. To synthesize biogenic nanomaterials, green synthesis techniques use microorganisms, plant extracts, or proteins as bio-capping and bio-reducing agents and their role as bio-nanofactories for material synthesis at the nanoscale size. Green chemistry is environmentally benign, biocompatible, nontoxic, and economically effective. By taking into account the findings from recent investigations, we shed light on the most recent developments in the green synthesis of nanomaterials using different types of microbes and plants. Additionally, we cover different applications of green-synthesized nanomaterials in the food and textile industries, water treatment, and biomedical applications. Furthermore, we discuss the future perspectives of the green synthesis of nanomaterials to advance their production and applications. Full article
(This article belongs to the Special Issue Carbon-Based Materials for Sustainable Chemistry)
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13 pages, 3258 KiB  
Article
Analysis of Floral Color Differences between Different Ecological Conditions of Clematis tangutica (Maxim.) Korsh
by Xiaozhu Guo, Gui Wang, Juan Li, Jiang Li and Xuemei Sun
Molecules 2023, 28(1), 462; https://doi.org/10.3390/molecules28010462 - 3 Jan 2023
Cited by 1 | Viewed by 2301
Abstract
The Clematis tangutica (Maxim.) Korsh. is a wild flowering plant that is most widely distributed on the Qinghai–Tibet Plateau, with beautiful, brightly colored flowers and good ornamental properties and adaptability. In diverse natural environments, the blossom color of C. tangutica (Maxim.) Korsh. varies [...] Read more.
The Clematis tangutica (Maxim.) Korsh. is a wild flowering plant that is most widely distributed on the Qinghai–Tibet Plateau, with beautiful, brightly colored flowers and good ornamental properties and adaptability. In diverse natural environments, the blossom color of C. tangutica (Maxim.) Korsh. varies greatly, although it is unclear what causes this diversity. It was examined using UPLC-MS/MS and transcriptome sequencing for the investigation of various compounds, differentially expressed genes (DEGs), and flavonoid biosynthesis-related pathways in two flowers in two ecological settings. The results showed that a total of 992 metabolites were detected, of which 425 were differential metabolites, mainly flavonoid metabolites associated with its floral color. The most abundant flavonoids, flavonols and anthocyanin metabolites in the G type were cynaroside, isoquercitrin and peonidin-3-O-glucoside, respectively. Flavonoids that differed in multiplicity in G type and N type were rhoifolin, naringin, delphinidin-3-O-rutinoside, chrysoeriol and catechin. Rhoifolin and chrysoeriol, produced in flavone and flavonol biosynthesis, two flavonoid compounds of C. tangutica (Maxim.) Korsh. with the largest difference in floral composition in two ecological environments. In two ecological environments of flower color components, combined transcriptome and metabolome analyses revealed that BZ1-1 and FG3-1 are key genes for delphinidin-3-O-rutinoside in anthocyanin biosynthesis, and HCT-5 and FG3-3 are key genes for rhoifolin and naringin in flavonoid biosynthesis and flavone and flavonol. Key genes for chlorogenic acid in flavonoid biosynthesis include HCT-6, CHS-1 and IF7MAT-1. In summary, differences in flavonoids and their content are the main factors responsible for the differences in the floral color composition of C. tangutica (Maxim.) Korsh. in the two ecological environments, and are associated with differential expression of genes related to flavonoid synthesis. Full article
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28 pages, 77371 KiB  
Article
Experimental and Theoretical Studies on Acid Corrosion Inhibition of API 5L X70 Steel with Novel 1-N-α-d-Glucopyranosyl-1H-1,2,3-Triazole Xanthines
by Alma Sánchez-Eleuterio, Carlos Mendoza-Merlos, Ricardo Corona Sánchez, Alejandra M. Navarrete-López, Anatolio Martínez Jiménez, Elsie Ramírez-Domínguez, Leticia Lomas Romero, Ricardo Orozco Cruz, Araceli Espinoza Vázquez and Guillermo E. Negrón-Silva
Molecules 2023, 28(1), 460; https://doi.org/10.3390/molecules28010460 - 3 Jan 2023
Cited by 5 | Viewed by 1929
Abstract
A series of novel 1-N-α-d-glucopyranosyl-1H-1,2,3-triazole xanthines was synthesized from azido sugars (glucose, galactose, and lactose) and propargyl xanthines (theophylline and theobromine) using a typical copper (I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition. The corrosion inhibition activities of these new carbohydrate-xanthine [...] Read more.
A series of novel 1-N-α-d-glucopyranosyl-1H-1,2,3-triazole xanthines was synthesized from azido sugars (glucose, galactose, and lactose) and propargyl xanthines (theophylline and theobromine) using a typical copper (I)-catalyzed azide–alkyne 1,3-dipolar cycloaddition. The corrosion inhibition activities of these new carbohydrate-xanthine compounds were evaluated by studying the corrosion of API 5 L X70 steel in a 1 M HCl medium. The results showed that, at 10 ppm, a 90% inhibition efficiency was reached by electrochemical impedance spectroscopy. The inhibitory efficiency of these molecules is explained by means of quantum chemical calculations of the protonated species with the solvent effect, which seems to better represent the actual situation of the experimental conditions. Some quantum chemical parameters were analyzed to characterize the inhibition performance of the tested molecules. Full article
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19 pages, 2812 KiB  
Article
Influence of Oxygen Management on Color and Phenolics of Red Wines
by Marioli Carrasco-Quiroz, Maria del Alamo-Sanza, Ana María Martínez-Gil, Rosario Sánchez-Gómez, Víctor Martínez-Martínez and Ignacio Nevares
Molecules 2023, 28(1), 459; https://doi.org/10.3390/molecules28010459 - 3 Jan 2023
Viewed by 2660
Abstract
Winemaking involves contact at different stages with atmospheric oxygen, the consumption of which determines its final properties. The chemical analysis of red wines subjected to consecutive cycles of air saturation has been extensively researched; however, the capacity to consume different doses of oxygen [...] Read more.
Winemaking involves contact at different stages with atmospheric oxygen, the consumption of which determines its final properties. The chemical analysis of red wines subjected to consecutive cycles of air saturation has been extensively researched; however, the capacity to consume different doses of oxygen before bottling is an aspect that has been little studied. In this work, the effect of saturation of different levels of oxygen on the final characteristics of different wines made from Tempranillo and Garnacha grape extracts was studied. For this purpose, the wines were subjected to controlled oxygen saturation levels to simulate their possible oxygenation before bottling. The only difference was the phenolic composition of grape extracts that were reconstituted under the same conditions to avoid the interferences inherent to the fermentation process and the additives added in the winery. The kinetics of oxygen consumption was then evaluated and its effect on the color, antioxidant capacity, and phenols of three different wines was analyzed. This work shows the relationship between the oxidation state of wine and changes in its chemical composition. In addition, it provides insight into the effect of oxygen consumption before bottling on the properties of wines subjected to high and single doses of oxygen. Full article
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17 pages, 1740 KiB  
Review
Bioactive Compounds in Extracts from the Agro-Industrial Waste of Mango
by Maribel García-Mahecha, Herlinda Soto-Valdez, Elizabeth Carvajal-Millan, Tomás Jesús Madera-Santana, María Guadalupe Lomelí-Ramírez and Citlali Colín-Chávez
Molecules 2023, 28(1), 458; https://doi.org/10.3390/molecules28010458 - 3 Jan 2023
Cited by 19 | Viewed by 6221
Abstract
Mango by-products are important sources of bioactive compounds generated by agro-industrial process. During mango processing, 35–60% of the fruit is discarded, in many cases without treatment, generating environmental problems and economic losses. These wastes are constituted by peels and seeds (tegument and kernel). [...] Read more.
Mango by-products are important sources of bioactive compounds generated by agro-industrial process. During mango processing, 35–60% of the fruit is discarded, in many cases without treatment, generating environmental problems and economic losses. These wastes are constituted by peels and seeds (tegument and kernel). The aim of this review was to describe the extraction, identification, and quantification of bioactive compounds, as well as their potential applications, published in the last ten years. The main bioactive compounds in mango by-products are polyphenols and carotenoids, among others. Polyphenols are known for their high antioxidant and antimicrobial activities. Carotenoids show provitamin A and antioxidant activity. Among the mango by-products, the kernel has been studied more than tegument and peels because of the proportion and composition. The kernel represents 45–85% of the seed. The main bioactive components reported for the kernel are gallic, caffeic, cinnamic, tannic, and chlorogenic acids; methyl and ethyl gallates; mangiferin, rutin, hesperidin, and gallotannins; and penta-O-galloyl-glucoside and rhamnetin-3-[6-2-butenoil-hexoside]. Meanwhile, gallic acid, ferulic acid, and catechin are reported for mango peel. Although most of the reports are at the laboratory level, they include potential applications in the fields of food, active packaging, oil and fat, and pharmaceutics. At the market level, two trends will stimulate the industrial production of bioactive compounds from mango by-products: the increasing demand for industrialized fruit products (that will increase the by-products) and the increase in the consumption of bioactive ingredients. Full article
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12 pages, 4215 KiB  
Article
Synthesis, Crystal Structure, and Characterization of Energetic Salts Based on 3,5-Diamino-4H-Pyrazol-4-One Oxime
by Wen-Shuai Dong, Lu Zhang, Wen-Li Cao, Zu-Jia Lu, Qamar-un-Nisa Tariq, Chao Zhang, Xiao-Wei Wu, Zong-You Li and Jian-Guo Zhang
Molecules 2023, 28(1), 457; https://doi.org/10.3390/molecules28010457 - 3 Jan 2023
Cited by 2 | Viewed by 2361
Abstract
In order to broaden the study of energetic cations, a cation 3,5-diamino-4H-pyrazol-4-one oxime (DAPO) with good thermal stability was proposed, and its three salts were synthesized by a simple and efficient method. The structures of the three salts were verified by [...] Read more.
In order to broaden the study of energetic cations, a cation 3,5-diamino-4H-pyrazol-4-one oxime (DAPO) with good thermal stability was proposed, and its three salts were synthesized by a simple and efficient method. The structures of the three salts were verified by infrared spectroscopy, mass spectrometry, elemental analysis, and single crystal X-ray diffraction. The thermal stabilities of the three salts were verified by differential scanning calorimetry and thermos-gravimetric analysis. DAPO-based energetic salts are analysed using a variety of theoretical techniques, such as 2D fingerprint, Hirshfeld surface, and non-covalent interaction. Among them, the energy properties of perchlorate (DAPOP) and picrate (DAPOT) were determined by EXPLO5 program combined with the measured density and enthalpy of formation. These compounds have high density, acceptable detonation performance, good thermal stability, and satisfactory sensitivity. The intermolecular interactions of the four compounds were studied by Hirshfeld surface and non-covalent interactions, indicating that hydrogen bonds and π–π stacking interactions are the reasons for the extracellular properties of perchlorate (DAPOP) and picrate (DAPOT), indicating that DAPO is an optional nitrogen-rich cation for the design and synthesis of novel energetic materials with excellent properties. Full article
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14 pages, 5677 KiB  
Article
Z-Scheme CuOx/Ag/TiO2 Heterojunction as Promising Photoinduced Anticorrosion and Antifouling Integrated Coating in Seawater
by Xiaomin Guo, Guotao Pan, Lining Fang, Yan Liu and Zebao Rui
Molecules 2023, 28(1), 456; https://doi.org/10.3390/molecules28010456 - 3 Jan 2023
Cited by 9 | Viewed by 1690
Abstract
In the marine environment, steel materials usually encounter serious problems with chemical or electrochemical corrosion and fouling by proteins, bacteria, and other marine organisms. In this work, a green bifunctional Z-scheme CuOx/Ag/P25 heterostructure coating material was designed to achieve the coordination [...] Read more.
In the marine environment, steel materials usually encounter serious problems with chemical or electrochemical corrosion and fouling by proteins, bacteria, and other marine organisms. In this work, a green bifunctional Z-scheme CuOx/Ag/P25 heterostructure coating material was designed to achieve the coordination of corrosion prevention and antifouling by matching the redox potential of the reactive oxygen species and the corrosion potential of 304SS. When CuOx/Ag/P25 heterostructure was coupled with the protected metal, the open circuit potential under illumination negatively shifted about 240 mV (vs. Ag/AgCl) and the photoinduced current density reached 16.6 μA cm−2. At the same time, more reactive oxygen species were produced by the Z-shape structure, and then the photocatalytic sterilization effect was stronger. Combined with the chemical sterilization of Ag and the oxide of Cu, the bacterial survival rate of CuOx/Ag/P25 was low (0.006%) compared with the blank sample. This design provides a strategy for developing green dual-functional coating materials with photoelectrochemical anticorrosion and antifouling properties. Full article
(This article belongs to the Special Issue Catalytic Nanomaterials: Energy and Environment)
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19 pages, 2322 KiB  
Article
Variation of Chemical Composition and Antioxidant Properties of Kiwiberry (Actinidia arguta) in a Three-Year Study
by Piotr Latocha, Barbara Łata and Paweł Jankowski
Molecules 2023, 28(1), 455; https://doi.org/10.3390/molecules28010455 - 3 Jan 2023
Cited by 5 | Viewed by 1995
Abstract
The quality of fruit as a source of bioactive ingredients is related to the genetic characteristics of plants, but it can also be modified by growing conditions. Therefore, long-term research can be extremely valuable in evaluating various crop plants, especially novel ones. The [...] Read more.
The quality of fruit as a source of bioactive ingredients is related to the genetic characteristics of plants, but it can also be modified by growing conditions. Therefore, long-term research can be extremely valuable in evaluating various crop plants, especially novel ones. The aim of the research was to test four popular European kiwiberry (Actinidia arguta) cultivars (‘Geneva’, ‘Bingo’, ‘Weiki’, ‘Anna’) in terms of selected morphological features, yield, and chemical composition as well as their variability over 3 years. It can be concluded that the studied genotypes were very diverse in terms of the biochemical compounds’ concentration in individual seasons. The cultivars ‘Anna’ and ‘Weiki’ were the most similar ones with respect to each other in terms of morphology and chemical composition. The cultivars ‘Bingo’ and ‘Geneva’ were definitely different. ‘Bingo’ was characterized by the largest and most uniform fruits in each season and had the highest concentration of vitamin C but the lowest carotenoid concentration. In turn, ‘Geneva’ produced the smallest fruit in each season with the highest concentration of polyphenols and a high concentration of carotenoids and displayed the highest antioxidant capacity regardless of the determination method. The research was performed with the application of computer-supported statistical analysis. Full article
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10 pages, 1598 KiB  
Article
Positional Distribution of Fatty Acids in Processed Chinook Salmon Roe Lipids Determined by 13C Magnetic Resonance Spectroscopy (NMR)
by Senni Bunga, Mirja Kaizer Ahmmed, Alan Carne and Alaa El-Din A. Bekhit
Molecules 2023, 28(1), 454; https://doi.org/10.3390/molecules28010454 - 3 Jan 2023
Viewed by 2047
Abstract
Recently, there has been great interest in the lipidomic of marine lipids and their potential health benefits. Processing of seafood products can potentially modify the characteristics and composition of lipids. The present study investigated the effect of processing methods (salting and fermentation) on [...] Read more.
Recently, there has been great interest in the lipidomic of marine lipids and their potential health benefits. Processing of seafood products can potentially modify the characteristics and composition of lipids. The present study investigated the effect of processing methods (salting and fermentation) on the positional distribution of fatty acids of Chinook salmon roe using 13C nuclear magnetic resonance spectroscopy (NMR). The NMR analysis provided information on the carbonyl atom, double bond/olefinic, glycerol backbone, aliphatic group, and chain ending methyl group regions. The obtained data showed that docosahexaenoic acid (DHA) is the main fatty acid esterified at the sn-2 position of the triacylglycerides (TAGs), while other fatty acids, such as eicosapentaenoic acid (EPA) and stearidonic acid (SDA), were randomly distributed or preferentially esterified at the sn-1 and sn-3 positions. Fermentation of salmon roe was found to enrich the level of DHA at the sn-2 position of the TAG. The processing of roe by both salt drying and fermentation did not appear to affect the proportion of EPA at the sn-2 position. This present study demonstrated that fish roe processing can enhance the proportion of DHA at the sn-2 position and potentially improve its bioavailability. Full article
(This article belongs to the Special Issue Innovative Marine Molecules: Chemistry, Biology and Analysis)
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16 pages, 5006 KiB  
Article
A New Approach to the Synthesis of Nanocrystalline Cobalt Boride in the Course of the Thermal Decomposition of Cobalt Complexes [Co(DMF)6]2+ with Boron Cluster Anions
by Elena A. Malinina, Ivan I. Myshletsov, Grigorii A. Buzanov, Alexey S. Kubasov, Irina V. Kozerozhets, Lyudmila V. Goeva, Svetlana E. Nikiforova, Varvara V. Avdeeva, Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov
Molecules 2023, 28(1), 453; https://doi.org/10.3390/molecules28010453 - 3 Jan 2023
Cited by 12 | Viewed by 2301
Abstract
In the course of the study, nanocrystalline cobalt monoboride was prepared by thermal decomposition of precursors [Co(DMF)6][An], where [An] = [B12H12]2− (1), [trans-B20H18]2− (2) or [...] Read more.
In the course of the study, nanocrystalline cobalt monoboride was prepared by thermal decomposition of precursors [Co(DMF)6][An], where [An] = [B12H12]2− (1), [trans-B20H18]2− (2) or [B10Cl10]2− (3) in an argon atmosphere. Three new salt-like compounds 13 were prepared when Co(NO3)2 was allowed to react with (Et3NH)2[An]. Compound 1 is new; the structures of compounds 2 and 3 have been previously reported. Samples 13 were annealed at 900 °C in argon to form samples 1a3a, which were characterized by single crystal XRD for 1 and powder XRD for 1–3. Powder XRD on the products showed the formation of BN and CoB for 1a in a 1:1 ratio; 2a gave a higher CoB:BN ratio but an overall decreased crystallinity. For 3a, only CoB was found. IR spectra of samples 1a3a as well as X-ray spectral fluorescence analysis for 3a confirmed these results. The nanoparticular character of the decomposition products 1a3a was shown using TEM; quite small particle sizes of about 10–15 nm and a quite normal size distribution were found for 1a and 2a, while the decomposition of 3 gave large particles with 200–350 nm and a broad distribution. Full article
(This article belongs to the Special Issue Feature Papers in Materials Chemistry)
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17 pages, 2259 KiB  
Article
Entropy Related to K-Banhatti Indices via Valency Based on the Presence of C6H6 in Various Molecules
by Muhammad Usman Ghani, Francis Joseph H. Campena, Muhammad Kashif Maqbool, Jia-Bao Liu, Sanaullah Dehraj, Murat Cancan and Fahad M. Alharbi
Molecules 2023, 28(1), 452; https://doi.org/10.3390/molecules28010452 - 3 Jan 2023
Cited by 4 | Viewed by 1525
Abstract
Entropy is a measure of a system’s molecular disorder or unpredictability since work is produced by organized molecular motion. Shannon’s entropy metric is applied to represent a random graph’s variability. Entropy is a thermodynamic function in physics that, based on the variety of [...] Read more.
Entropy is a measure of a system’s molecular disorder or unpredictability since work is produced by organized molecular motion. Shannon’s entropy metric is applied to represent a random graph’s variability. Entropy is a thermodynamic function in physics that, based on the variety of possible configurations for molecules to take, describes the randomness and disorder of molecules in a given system or process. Numerous issues in the fields of mathematics, biology, chemical graph theory, organic and inorganic chemistry, and other disciplines are resolved using distance-based entropy. These applications cover quantifying molecules’ chemical and electrical structures, signal processing, structural investigations on crystals, and molecular ensembles. In this paper, we look at K-Banhatti entropies using K-Banhatti indices for C6H6 embedded in different chemical networks. Our goal is to investigate the valency-based molecular invariants and K-Banhatti entropies for three chemical networks: the circumnaphthalene (CNBn), the honeycomb (HBn), and the pyrene (PYn). In order to reach conclusions, we apply the method of atom-bond partitioning based on valences, which is an application of spectral graph theory. We obtain the precise values of the first K-Banhatti entropy, the second K-Banhatti entropy, the first hyper K-Banhatti entropy, and the second hyper K-Banhatti entropy for the three chemical networks in the main results and conclusion. Full article
(This article belongs to the Special Issue Study of Molecules in the Light of Spectral Graph Theory)
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17 pages, 2885 KiB  
Article
Heat Capacities of L-Cysteine, L-Serine, L-Threonine, L-Lysine, and L-Methionine
by Václav Pokorný, Vojtěch Štejfa, Jakub Havlín, Michal Fulem and Květoslav Růžička
Molecules 2023, 28(1), 451; https://doi.org/10.3390/molecules28010451 - 3 Jan 2023
Cited by 7 | Viewed by 2941
Abstract
In an effort to establish reliable thermodynamic data for amino acids, heat capacity and phase behavior are reported for L-cysteine (CAS RN: 52-90-4), L-serine (CAS RN: 56-45-1), L-threonine (CAS RN: 72-19-5), L-lysine (CAS RN: 56-87-1), and L-methionine (CAS RN: 63-68-3). Prior to heat [...] Read more.
In an effort to establish reliable thermodynamic data for amino acids, heat capacity and phase behavior are reported for L-cysteine (CAS RN: 52-90-4), L-serine (CAS RN: 56-45-1), L-threonine (CAS RN: 72-19-5), L-lysine (CAS RN: 56-87-1), and L-methionine (CAS RN: 63-68-3). Prior to heat capacity measurements, initial crystal structures were identified by X-ray powder diffraction, followed by a thorough investigation of the polymorphic behavior using differential scanning calorimetry in the temperature range from 183 K to the decomposition temperature determined by thermogravimetric analysis. Crystal heat capacities of all five amino acids were measured by Tian–Calvet calorimetry in the temperature interval (262–358) K and by power compensation DSC in the temperature interval from 215 K to over 420 K. Experimental values of this work were compared and combined with the literature data obtained with adiabatic calorimetry. Low-temperature heat capacities of L-threonine and L-lysine, for which no or limited literature data was available, were measured using the relaxation (heat pulse) calorimetry. As a result, reference heat capacities and thermodynamic functions for the crystalline phase from near 0 K to over 420 K were developed. Full article
(This article belongs to the Section Physical Chemistry)
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9 pages, 3041 KiB  
Article
A Renewable Biosensor Based on LNA-Aptamer Hybridization for the Detection of Salmonella enteritidis in Penaeus vannamei
by Zhihua Li, Ling Zhao, Qian Wu, Xue Zhang, Xiaowei Huang, Jiyong Shi and Xiaobo Zou
Molecules 2023, 28(1), 450; https://doi.org/10.3390/molecules28010450 - 3 Jan 2023
Viewed by 1737
Abstract
Salmonella enteritidis (SE) is an important factor causing foodborne disease, and electrochemical sensors have drawn much attention for SE prevention and detection due to their many advantages. A renewable electrochemical sensor using specially designed locked nucleic acids (LNA) as linkers for the detection [...] Read more.
Salmonella enteritidis (SE) is an important factor causing foodborne disease, and electrochemical sensors have drawn much attention for SE prevention and detection due to their many advantages. A renewable electrochemical sensor using specially designed locked nucleic acids (LNA) as linkers for the detection of SE was proposed to improve the reusability and reproducibility of biosensors. One end of the LNA was designed as an anchor to attach to modified electrodes through the sulfhydryl group; the other end was used to match with a short segment of SE aptamers, which will allow for the convenient renewal of occupied aptamers by raising the temperature. Results revealed that the manufactured biosensor had good stability, reproducibility, and selectivity in addition to a linear range of 6 × 101–6 × 105 CFU/mL and a limit of detection (LOD) of 20.704 CFU/mL. The recovery rate of SE for the real sample varied from 98.84% to 134.82% without exceeding 16.27% in the relative standard deviation (RSD). The proposed biosensor appears to be a promising tool for foodborne pathogen detection. Full article
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10 pages, 4173 KiB  
Article
Polymorphic Covalent Organic Frameworks: Molecularly Defined Pore Structures and Iodine Adsorption Property
by Canran Wang, Shan Jiang, Wenyue Ma, Zhaoyang Liu, Leijing Liu, Yongcun Zou, Bin Xu and Wenjing Tian
Molecules 2023, 28(1), 449; https://doi.org/10.3390/molecules28010449 - 3 Jan 2023
Cited by 8 | Viewed by 6459
Abstract
Radioactive iodine-capturing materials are urgently needed for the emerging challenges in nuclear waste disposal. The various pore structures of covalent organic frameworks (COFs) render them promising candidates for efficient iodine adsorption. However, the detailed structure–property relationship of COFs in iodine adsorption remains elusive. [...] Read more.
Radioactive iodine-capturing materials are urgently needed for the emerging challenges in nuclear waste disposal. The various pore structures of covalent organic frameworks (COFs) render them promising candidates for efficient iodine adsorption. However, the detailed structure–property relationship of COFs in iodine adsorption remains elusive. Herein, two polymorphic COFs with significantly different crystalline structures are obtained based on the same building blocks with varied molecular ratios. The two COFs both have high crystallinity, high specific surface area, and excellent chemical and thermal stability. Compared with the [C4+C4] topology (PyT-2) with an AA stacking form, the [C4+C2] topology (PyT-1) with an AB stacking form has more twisted pore channels and complex ink-bottle pores. At ambient conditions, PyT-1 and PyT-2 both exhibit good adsorption properties for iodine capture either in a gaseous or liquid medium. Remarkably, PyT-1 presents an excellent maximum adsorption capacity (0.635 g g−1), and the adsorption limit of PyT-2 is 0.445 g g−1 in an n-hexane solution with an iodine concentration of 400 mg L−1, which is highly comparable to the state-of-the-art iodine absorption performance. This study provides a guide for the future molecular design strategy toward novel iodine adsorbents. Full article
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20 pages, 4213 KiB  
Article
Optimization of Gefitinib-Loaded Nanostructured Lipid Carrier as a Biomedical Tool in the Treatment of Metastatic Lung Cancer
by Abdelrahman Y. Sherif, Gamaleldin I. Harisa, Ahmad A. Shahba, Fars K. Alanazi and Wajhul Qamar
Molecules 2023, 28(1), 448; https://doi.org/10.3390/molecules28010448 - 3 Jan 2023
Cited by 9 | Viewed by 2199
Abstract
Gefitinib (GEF) is utilized in clinical settings for the treatment of metastatic lung cancer. However, premature drug release from nanoparticles in vivo increases the exposure of systemic organs to GEF. Herein, nanostructured lipid carriers (NLC) were utilized not only to avoid premature drug [...] Read more.
Gefitinib (GEF) is utilized in clinical settings for the treatment of metastatic lung cancer. However, premature drug release from nanoparticles in vivo increases the exposure of systemic organs to GEF. Herein, nanostructured lipid carriers (NLC) were utilized not only to avoid premature drug release but also due to their inherent lymphatic tropism. Therefore, the present study aimed to develop a GEF-NLC as a lymphatic drug delivery system with low drug release. Design of experiments was utilized to develop a stable GEF-NLC as a lymphatic drug delivery system for the treatment of metastatic lung cancer. The in vitro drug release of GEF from the prepared GEF-NLC formulations was studied to select the optimum formulation. MTT assay was utilized to study the cytotoxic activity of GEF-NLC compared to free GEF. The optimized GEF-NLC formulation showed favorable physicochemical properties: <300 nm PS, <0.2 PDI, <−20 ZP values with >90% entrapment efficiency. Interestingly, the prepared formulation was able to retain GEF with only ≈57% drug release within 24 h. Furthermore, GEF-NLC reduced the sudden exposure of cultured cells to GEF and produced the required cytotoxic effect after 48 and 72 h incubation time. Consequently, optimized formulation offers a promising approach to improve GEF’s therapeutic outcomes with reduced systemic toxicity in treating metastatic lung cancer. Full article
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17 pages, 4344 KiB  
Article
Synthesis and Structural Characterization of Phosphanide Gold(III)/Gold(I) Complexes and Their Thallium(III) and Gold(III) Precursors
by Laura Coconubo-Guio, José M. López-de-Luzuriaga, Sonia Moreno and M. Elena Olmos
Molecules 2023, 28(1), 447; https://doi.org/10.3390/molecules28010447 - 3 Jan 2023
Cited by 1 | Viewed by 2473
Abstract
In this paper, we describe a series of diphenylphosphane and diphenylphosphanide gold(III) and gold(III)/gold(I) complexes containing 3,5-C6Cl2F3 as aryl ligands at gold that have been synthesized due to the arylating and oxidant properties of the new polymeric thallium(III) [...] Read more.
In this paper, we describe a series of diphenylphosphane and diphenylphosphanide gold(III) and gold(III)/gold(I) complexes containing 3,5-C6Cl2F3 as aryl ligands at gold that have been synthesized due to the arylating and oxidant properties of the new polymeric thallium(III) complex [TlCl(3,5-C6Cl2F3)2]n (1). Its reaction with [Au(3,5-C6Cl2F3)(tht)] (tht = tetrahydrothiophene) produces the gold(III) complex [Au(3,5-C6Cl2F3)3(tht)] (2), which allows the synthesis of the diphenylohosphane derivative [Au(3,5-C6Cl2F3)3(PPh2H)] (3). Its treatment with acetylacetonate gold(I) derivatives leads to two novel AuIII/AuI phosphanido-bridged complexes, [PPN][Au(3,5-C6Cl2F3)3(µ-PPh2)AuCl] (4) and [PPN][{(3,5-C6Cl2F3)3Au(µ-PPh2)}2Au] (5). All these complexes have been characterized, and the crystal structures of 1, 2, 4 and 5 have been established by single crystal X-ray diffraction methods, showing a novel polymeric arrangement in 1. Full article
(This article belongs to the Special Issue Organometallic Compounds: Synthesis and Structural Characterization)
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16 pages, 1054 KiB  
Article
New Class of Benzodiazepinone Derivatives as Pro-Death Agents Targeting BIR Domains in Cancer Cells
by Michele Fiore, Michele Mosconi, Francesco Bonì, Alice Parodi, Annalisa Salis, Bruno Tasso, Eloise Mastrangelo, Enrico Millo and Federica Cossu
Molecules 2023, 28(1), 446; https://doi.org/10.3390/molecules28010446 - 3 Jan 2023
Viewed by 2081
Abstract
Inhibitor of Apoptosis Proteins (IAPs) are validated targets for cancer therapy, and the deregulation of their activities within the NF-κB pathway correlates with chemoresistance events, even after treatment with IAPs-antagonists in the clinic (Smac-mimetics). The molecule FC2 was identified as a NF-κB pathway [...] Read more.
Inhibitor of Apoptosis Proteins (IAPs) are validated targets for cancer therapy, and the deregulation of their activities within the NF-κB pathway correlates with chemoresistance events, even after treatment with IAPs-antagonists in the clinic (Smac-mimetics). The molecule FC2 was identified as a NF-κB pathway modulator in MDA-MB-231 adenocarcinoma cancer cells after virtual screening of the Chembridge library against the Baculoviral IAP Repeat 1 (BIR1) domain of cIAP2 and XIAP. An improved cytotoxic effect is observed when FC2 is combined with Smac-mimetics or with the cytokine Tumor Necrosis Factor (TNF). Here, we propose a library of 22 derivatives of FC2, whose scaffold was rationally modified starting from the position identified as R1. The cytotoxic effect of FC2 derivatives was evaluated in MDA-MB-231 and binding to the cIAP2- and XIAP-BIR1 domains was assessed in fluorescence-based techniques and virtual docking. Among 22 derivatives, 4m and 4p display improved efficacy/potency in MDA-MB-231 cells and low micromolar binding affinity vs the target proteins. Two additional candidates (4b and 4u) display promising cytotoxic effects in combination with TNF, suggesting the connection between this class of molecules and the NF-κB pathway. These results provide the rationale for further FC2 modifications and the design of novel IAP-targeting candidates supporting known therapies. Full article
(This article belongs to the Special Issue Anticancer Compounds with Different Biological Targets)
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15 pages, 7266 KiB  
Article
8,9-Dihydrocannabidiol, an Alternative of Cannabidiol, Its Preparation, Antibacterial and Antioxidant Ability
by Qi Wu, Maoyue Guo, Lianghua Zou, Qiqi Wang and Yongmei Xia
Molecules 2023, 28(1), 445; https://doi.org/10.3390/molecules28010445 - 3 Jan 2023
Cited by 7 | Viewed by 2143
Abstract
Cannabidiol (CBD) from Cannabis sativa is used in cosmetics in North America due to its antibacterial and antioxidant properties, but has been prohibited in many countries except recently; so, finding a non-intoxicating CBD alternative and elucidating the structure–function relationship of CBD analogues is [...] Read more.
Cannabidiol (CBD) from Cannabis sativa is used in cosmetics in North America due to its antibacterial and antioxidant properties, but has been prohibited in many countries except recently; so, finding a non-intoxicating CBD alternative and elucidating the structure–function relationship of CBD analogues is becoming increasingly relevant. Herein, a set of CBD analogues including 8,9-dihydrocannabidiol (H2CBD) was synthesized, and their antibacterial, bactericidal, and antioxidant activity, as well as their structure–function relationship, were studied. The results present a catalytic selectivity near 100% towards H2CBD with a production yield of 85%. Each CBD analogue presented different antibacterial and antioxidant activity. It is revealed that the phenolic hydroxyl moiety is an essential group for CBD analogues to perform antibacterial and antioxidant activities. Among them, H2CBD presented much stronger antibacterial activity than the assayed popular antibiotics. H2CBD and Compound 4 presented very similar radical scavenging activity and inhibition on lipid oxidation to vitamin C, but better thermostability. Moreover, H2CBD presented lower toxicity to human skin fibroblasts at concentrations up to 64-fold higher than its MIC value (1.25 μg/mL) against S. aureus. Above all, in all property experiments, H2CBD presented extremely similar performance to CBD (p < 0.05), including similar time–kill kinetics curves. This research finds H2CBD to be an alternative for CBD with very high potential in the aspects of antibacterial, bactericidal, and antioxidant activity, as well as lower toxicity to human skin fibroblasts. Full article
(This article belongs to the Special Issue Research Progress and Applications of Natural Products)
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11 pages, 2160 KiB  
Article
Application of Response Surface Methodology for Optimization of the Biosorption Process from Copper-Containing Wastewater
by Ilona Trawczyńska and Sylwia Kwiatkowska-Marks
Molecules 2023, 28(1), 444; https://doi.org/10.3390/molecules28010444 - 3 Jan 2023
Cited by 1 | Viewed by 1329
Abstract
Copper-containing wastewater is a significant problem in the water industry. In this work, biosorption of copper ions on alginate beads have been considered as a promising solution. The effective diffusion coefficient De is the parameter describing the diffusion of copper ions in [...] Read more.
Copper-containing wastewater is a significant problem in the water industry. In this work, biosorption of copper ions on alginate beads have been considered as a promising solution. The effective diffusion coefficient De is the parameter describing the diffusion of copper ions in calcium alginate granules. Granules with a wide spectrum of alginate content from several to several dozen percent (0.6–20%) were tested. The granules with an alginate content of 20% were produced by a new method. The conductometric method was used to determine De. The study determined the De values depending on the process parameters (temperature and pH of copper solutions) and the alginate content in the granules. The RSM method was used to analyze the obtained results. The conducted research proved that all analyzed factors significantly affect the value of the diffusion coefficient (R2 = 0.98). The optimum operating conditions for biosorption of copper ions from CuCl2 salt, on alginate beads obtained by RSM were as follows: 0.57% of alginate content in the granules, temperature of 60.2 °C, and pH of 2. The maximum value of De was found to be 2.42·10−9 m2/s. Full article
(This article belongs to the Section Applied Chemistry)
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11 pages, 4284 KiB  
Article
Osthole Alleviates D-Galactose-Induced Liver Injury In Vivo via the TLR4/MAPK/NF-κB Pathways
by Zhe Ma, Lin Peng, Wenhui Chu, Pan Wang and Yongqian Fu
Molecules 2023, 28(1), 443; https://doi.org/10.3390/molecules28010443 - 3 Jan 2023
Cited by 6 | Viewed by 1735
Abstract
Osthole, a coumarin derivative, is found in several medicinal herbs. However, the protective effects of osthole against D-galactose (D-Gal)-induced liver injury still remain unclear. In this study, osthole treatment effectively reversed D-Gal-induced liver injury, according to the results of liver HE staining, and [...] Read more.
Osthole, a coumarin derivative, is found in several medicinal herbs. However, the protective effects of osthole against D-galactose (D-Gal)-induced liver injury still remain unclear. In this study, osthole treatment effectively reversed D-Gal-induced liver injury, according to the results of liver HE staining, and improved ALT and AST activities. Feeding with D-Gal significantly increased MDA content, and reduced the level or activity of SOD, CAT and GSH-Px, which were all alleviated by osthole intervention. Meanwhile, osthole treatment significantly inhibited the D-Gal-induced secretion of pro-inflammatory cytokines, such as TNF-α, IL-1β and IL-6, in both serum and liver tissue. Investigations revealed that osthole ameliorated the D-Gal-induced activation of TLR4, MYD88 and its downstream signaling pathways of MAPK (p38 and JNK) and NF-κB (nucleus p65). Therefore, osthole mediates a protective effect against D-Gal-induced liver injury via the TLR4/MAPK/NF-κB pathways, and this coumarin derivative could be developed as a candidate bioactive component for functional food. Full article
(This article belongs to the Section Chemical Biology)
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15 pages, 3330 KiB  
Article
Alkyl Levulinates and 2-Methyltetrahydrofuran: Possible Biomass-Based Solvents in Palladium-Catalyzed Aminocarbonylation
by Nuray Uzunlu, Péter Pongrácz, László Kollár and Attila Takács
Molecules 2023, 28(1), 442; https://doi.org/10.3390/molecules28010442 - 3 Jan 2023
Cited by 4 | Viewed by 1642
Abstract
In this research, ethyl levulinate, methyl levulinate, and 2-methyltetrahydrofuran as bio-derived hemicellulose-based solvents were applied as green alternatives in palladium-catalyzed aminocarbonylation reactions. Iodobenzene and morpholine were used in optimization reactions under different conditions, such as temperatures, pressures, and ligands. It was shown that [...] Read more.
In this research, ethyl levulinate, methyl levulinate, and 2-methyltetrahydrofuran as bio-derived hemicellulose-based solvents were applied as green alternatives in palladium-catalyzed aminocarbonylation reactions. Iodobenzene and morpholine were used in optimization reactions under different conditions, such as temperatures, pressures, and ligands. It was shown that the XantPhos ligand had a great influence on conversion (98%) and chemoselectivity (100% carboxamide), compared with the monodentate PPh3. Following this study, the optimized conditions were used to extend the scope of substrates with nineteen candidates (various para-, ortho-, and meta-substituted iodobenzene derivatives and iodo-heteroarenes), as well as eight different amine nucleophiles. Full article
(This article belongs to the Special Issue Catalysis for Green Chemistry)
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11 pages, 571 KiB  
Article
In-Depth Method Investigation for Determination of Boron in Silicate Samples Using an Improved Boron–Mannitol Complex Digestion Method by Inductively Coupled Plasma Mass Spectrometry
by Xijuan Tan, Ruili Zhou, Yonggang Feng and Ting Liang
Molecules 2023, 28(1), 441; https://doi.org/10.3390/molecules28010441 - 3 Jan 2023
Cited by 2 | Viewed by 1694
Abstract
In this paper, a boron–mannitol complex wet acid digestion method proposed for the accurate determination of boron in silicate samples by inductively coupled plasma mass spectrometry (ICP-MS) was investigated in detail for the first time. With the addition of 50 μL of mannitol [...] Read more.
In this paper, a boron–mannitol complex wet acid digestion method proposed for the accurate determination of boron in silicate samples by inductively coupled plasma mass spectrometry (ICP-MS) was investigated in detail for the first time. With the addition of 50 μL of mannitol (2% wt.) into the mixture of 0.6 mL of concentrated HF and 30 μL of concentrated HNO3, the 50 mg of silicate sample was effectively decomposed after being heated overnight with optional pre-ultrasonic treatment. Following fluoride formation prevention by 8% HNO3 (wt.) and fluoride decomposition using 6% HCl (wt.), the samples were fluxed in 2.0 mL of 40% HNO3 (wt.) for 4 h and aged overnight. By diluting 1000-fold using 2% HNO3 (wt.) solution, the samples were directly quantified by an ICP-MS, showing boron recoveries of the standard materials including diabase W-2, basalt JB-2a, and rhyolite JR-2 in the range of 95.5–105.5% (n = 5). For this wet acid method, it was found that the contents of boron had no obvious difference under digestion temperatures of 65, 100, and 140 °C. It was also found that the ICP-MS quantification accuracy deteriorated at the mass of 11B when boron content was about 7250 ng yielding positive bias with average recoveries of 115.5–119.8% (n = 5), while the determination results remained unaffected at the mass of 10B. Furthermore, the digestion efficiency of boron by laboratory high-pressure closed digestion method was assessed. The boron recoveries with samples treated by the high-pressure closed digestion method were found to vary within 49.5–98.0% (n = 5) and even lowered down to 31.1% when skipping pressure relief procedure. The long-term quantification stability study showed that the boron content generally declined in one month for the high-pressure closed digestion method and exhibited no significant changes for the proposed method. By applying such an improved boron–mannitol complex digestion method, the boron concentration in the studied silicate standard materials were accurately determined, providing critical data for further boron isotope analyses and associated geochemical studies. This in-depth method investigation for silicate boron determination demonstrates the feasibility of this boron–mannitol complex strategy under a wide digestion temperature of 65–140 °C, and also sheds light on the extensive applications of boron as a geological tracer. Full article
(This article belongs to the Special Issue Applications of Isotopes in Mass Spectrometry)
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23 pages, 4082 KiB  
Article
Effects of Histamine and the α-Tocopherol Metabolite α-13′-COOH in an Atopic Dermatitis Full-Thickness Skin Model
by Rebecca Riedl, Maria Wallert, Stefan Lorkowski and Cornelia Wiegand
Molecules 2023, 28(1), 440; https://doi.org/10.3390/molecules28010440 - 3 Jan 2023
Cited by 1 | Viewed by 1728
Abstract
Atopic dermatitis is a T-cell mediated inflammatory skin disease with detected elevated levels of histamine in skin or plasma. In this study, the effects of histamine in a TH2 cytokine environment on human keratinocytes and three-dimensional skin models were investigated. These [...] Read more.
Atopic dermatitis is a T-cell mediated inflammatory skin disease with detected elevated levels of histamine in skin or plasma. In this study, the effects of histamine in a TH2 cytokine environment on human keratinocytes and three-dimensional skin models were investigated. These models were used to explore the anti-inflammatory properties of the α-tocopherol-derived long-chain metabolite α-13’-carboxychromanol (α-13’-COOH). Histamine and TH2 cytokine-induced proliferation of keratinocytes was studied using a scratch assay. The inflammatory marker interleukin-8 was significantly increased in healthy and TH2 cytokine-stimulated keratinocytes and skin models after histamine treatment. The incubation of full-thickness skin models with TH2 cytokines and histamine resulted in morphological changes in the epidermal layer, interpreted as hyperkeratosis. α-13’-COOH significantly decreased interleukin-8 in these disease-associated skin models. Histological staining of filaggrin showed skin-strengthening effects following α-13’-COOH treatment, without changes in mRNA expression. Cytokeratin 10 mRNA expression tended to be increased in response to α-13’-COOH. Anti-allergic properties of α-13’-COOH were studied by pre-incubation of human leukocytes with α-13’-COOH. This resulted in reduced sulfido-leukotriene synthesis. The hyperproliferation effect of histamine in atopic dermatitis skin models may be of further interest to the study of disease-associated morphological changes. Moreover, α-13’-COOH is a promising natural compound for the treatment of inflammatory skin diseases. Full article
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19 pages, 6123 KiB  
Article
Stereochemistry of Chiral 2-Substituted Chromanes: Twist of the Dihydropyran Ring and Specific Optical Rotation
by Bei-Bei Yang, Fan Gao, Ya-Dong Yang, Ru Wang, Xin Li and Li Li
Molecules 2023, 28(1), 439; https://doi.org/10.3390/molecules28010439 - 3 Jan 2023
Viewed by 1554
Abstract
Chiral 2-substituted chromanes are important substructures in organic synthesis and appear in numerous natural products. Herein, the correlation between specific optical rotations (SORs) and the stereochemistry at C2 of chiral 2-substituted chromanes was investigated through data mining, quantum-chemical calculations using density functional theory [...] Read more.
Chiral 2-substituted chromanes are important substructures in organic synthesis and appear in numerous natural products. Herein, the correlation between specific optical rotations (SORs) and the stereochemistry at C2 of chiral 2-substituted chromanes was investigated through data mining, quantum-chemical calculations using density functional theory (DFT), and mechanistic analyses. For 2-aliphatic (including acyloxy and alkenyl) chromanes, the P-helicity of the dihydropyran ring usually corresponds to a positive SOR; however, 2-aryl chromanes with P-helicity tend to exhibit negative SORs. 2-Carboxyl (including alkoxycarbonyl and carbonyl) chromanes often display small experimental SORs, and theoretical calculations for them are prone to error because of the fluctuating conformational distribution with computational parameters. Several typical compounds were discussed, including detailed descriptions of the asymmetric synthesis, absolute configuration (AC) assignment methods, and systematic conformational analysis. We hope this work will enrich the knowledge of the stereochemistry of chiral 2-substituted chromanes. Full article
(This article belongs to the Special Issue Advances in Chiral Analysis)
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10 pages, 453 KiB  
Article
Study of Polonium (210Po) Activity Concentration in Fruit Wines Derived from Different Locations in Poland
by Paweł Rudnicki-Velasquez, Alicja Boryło, Marcin Kaczor, Jarosław Wieczorek and Jarosława Rutkowska
Molecules 2023, 28(1), 438; https://doi.org/10.3390/molecules28010438 - 3 Jan 2023
Viewed by 2408
Abstract
This study aimed at assessing the activity concentration and the annual effective dose of polonium-210 (210Po) in fruit wines derived from four locations in Poland (Warmian–Masurian, Podlaskie, Lubelskie and Małopolskie voivodeships). The fruit wines differed significantly (p < 0.05) in [...] Read more.
This study aimed at assessing the activity concentration and the annual effective dose of polonium-210 (210Po) in fruit wines derived from four locations in Poland (Warmian–Masurian, Podlaskie, Lubelskie and Małopolskie voivodeships). The fruit wines differed significantly (p < 0.05) in 210Po activity depending on the production site, with the Małopolskie site having the highest activity (61.4–221.4 mBq/L) and the Podlaskie having the lowest (3.5–97.1 mBq/L). The site differentiation was due to environmental conditions—soil parameters (uranium concentration), precipitations and terrain characteristics, e.g., the proximity of the lakes. The increased activity concentration of 210Po in samples from Małopolska compared with the other sites probably derived from the environment polluted with aqueous wastes and particulate air pollution. The annual effective dose due to the ingestion of fruit wines ranged from 0.112 to 1.214 µSv/year. These levels of exposure are safe according to the WHO criterion (0.1 mSv per year for ingestion) and to the IAEA reference level for public exposure including food (1 mSv per year). Summing up, the data obtained provide information on the activity concentration of 210Po in fruit wines and increase databases on the natural radioactivity of foodstuffs. Future work is needed to examine 210Po activity in samples from all vineyard regions in Poland. Full article
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13 pages, 1443 KiB  
Article
Thermodynamic and Kinetic Investigation of the Adsorption and Desorption of Trimethoprim and Its Main Metabolites in Mediterranean Crop Soils
by Carmen Mejías, Juan Luis Santos, Julia Martín, Irene Aparicio and Esteban Alonso
Molecules 2023, 28(1), 437; https://doi.org/10.3390/molecules28010437 - 3 Jan 2023
Cited by 1 | Viewed by 1425
Abstract
The adsorption–desorption processes of organic pollutants into the soil are one of the main factors influencing their potential environmental risks and distribution in the environment. In the present work, the adsorption–desorption behavior of an antibiotic, trimethoprim (TMP), and two of its main metabolites, [...] Read more.
The adsorption–desorption processes of organic pollutants into the soil are one of the main factors influencing their potential environmental risks and distribution in the environment. In the present work, the adsorption–desorption behavior of an antibiotic, trimethoprim (TMP), and two of its main metabolites, 3-desmethyltrimethoprim (DM-TMP) and 4-hydroxytrimethoprim (OH-TMP), were assessed in three Mediterranean agricultural soils with different physicochemical characteristics. Results showed that the adsorption kinetic is performed in two steps: external sorption and intraparticle diffusion. The adsorptions of the studied compounds in soils were similar and fitted to the three models but were better fitted to a linear model. In the case of DM-TMP and OH-TMP, their adsorptions were positively correlated with the soil organic matter. In addition, desorption was higher in less organic matter soil (from 1.3 to 30.9%). Furthermore, the desorptions measured for the TMP metabolites were lower than those measured in the case of TMP (from 2.0 and 4.0% for OH-TMP and DM-TMP, respectively, to 9.0% for TMP). Full article
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20 pages, 4755 KiB  
Article
Sustainable Strategy for Algae Biomass Waste Management via Development of Novel Bio-Based Thermoplastic Polyurethane Elastomers Composites
by Ewa Głowińska, Olga Gotkiewicz and Paulina Kosmela
Molecules 2023, 28(1), 436; https://doi.org/10.3390/molecules28010436 - 3 Jan 2023
Cited by 10 | Viewed by 2175
Abstract
This work concerns the waste management method of algae biomass wastes (ABW). For this purpose, we prepared bio-based thermoplastic polyurethane elastomer (bio-TPU) composites. Algae biomass wastes are derived from algal oil extraction of Chlorella vulgaris and from biomass of Enteromorpha and Zostera marina [...] Read more.
This work concerns the waste management method of algae biomass wastes (ABW). For this purpose, we prepared bio-based thermoplastic polyurethane elastomer (bio-TPU) composites. Algae biomass wastes are derived from algal oil extraction of Chlorella vulgaris and from biomass of Enteromorpha and Zostera marina. ABWs were used in the bio-TPUs composites as a filler in the quantity of 1, 5, 10, and 15 wt.%. The bio-based composites were prepared via the in situ method. Polymer matrix was synthesized from a bio-based polyester polyol, diisocyanate mixture (composed of partially bio-based and synthetic diisocyanates), and bio-based 1,3 propanediol. In this study, the chemical structure, morphology, thermal and mechanical properties of prepared composites were investigated. Based on the conducted research, it was determined that the type and the content of algae waste influence the properties of the bio-based polyurethane matrix. In general, the addition of algae biomass wastes led to obtain materials characterized by good mechanical properties and noticeable positive ecological impact by increasing the total amount of green components in prepared bio-TPU-based composites from 68.7% to 73.54%. Full article
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13 pages, 900 KiB  
Review
Immune Defences: A View from the Side of the Essential Oils
by Vivian Tullio, Janira Roana, Lorenza Cavallo and Narcisa Mandras
Molecules 2023, 28(1), 435; https://doi.org/10.3390/molecules28010435 - 3 Jan 2023
Cited by 5 | Viewed by 2988
Abstract
The use of essential oils is increasingly being investigated among new therapeutic approaches based on medicinal plants and their extracts. With the wide use of synthetic and semi-synthetic antimicrobial drugs, the spread of drug-resistant clinical isolates has increased, and research is directed towards [...] Read more.
The use of essential oils is increasingly being investigated among new therapeutic approaches based on medicinal plants and their extracts. With the wide use of synthetic and semi-synthetic antimicrobial drugs, the spread of drug-resistant clinical isolates has increased, and research is directed towards natural products, such as essential oils, as useful antimicrobial resources. In the context of a prospective infection, we compared the impact of essential oils and common antimicrobial agents on the microbicidal activity of human phagocytes. Here, we present the results of our decades-long investigation into the effectiveness of thyme red oil (26.52% thymol chemotype), tea tree oil (TTO), and Mentha of Pancalieri [(Mentha x piperita (Huds) var. officinalis (Sole), form rubescens (Camus) (Lamiaceae)] essential oils on human polymorphonuclear leukocytes (PMNs) capacity to kill clinical strains of Candida albicans and C. krusei when compared to three antifungal drugs used to treat candidiasis (fluconazole, anidulafungin, and caspofungin) These essential oils demonstrate antifungal drug-like and/or superior efficacy in enhancing intracellular killing by PMNs, even at subinhibitory concentrations. Our results are compared with data in the literature on essential oils and immune system interactions. This comparison would aid in identifying therapeutic solutions to the increasingly prevalent antibiotic resistance as well as filling in any remaining knowledge gaps on the bioactivity of essential oils. Full article
(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils)
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13 pages, 2778 KiB  
Article
Polypyrrole-Coated Low-Crystallinity Iron Oxide Grown on Carbon Cloth Enabling Enhanced Electrochemical Supercapacitor Performance
by Chunhui Wu, Zifan Pei, Menglin Lv, Duchen Huang, Yuan Wang and Shaojun Yuan
Molecules 2023, 28(1), 434; https://doi.org/10.3390/molecules28010434 - 3 Jan 2023
Cited by 7 | Viewed by 1711
Abstract
It is highly attractive to design pseudocapacitive metal oxides as anodes for supercapacitors (SCs). However, as they have poor conductivity and lack active sites, they generally exhibit an unsatisfied capacitance under high current density. Herein, polypyrrole-coated low-crystallinity Fe2O3 supported on [...] Read more.
It is highly attractive to design pseudocapacitive metal oxides as anodes for supercapacitors (SCs). However, as they have poor conductivity and lack active sites, they generally exhibit an unsatisfied capacitance under high current density. Herein, polypyrrole-coated low-crystallinity Fe2O3 supported on carbon cloth (D-Fe2O3@PPy/CC) was prepared by chemical reduction and electrodeposition methods. The low-crystallinity Fe2O3 nanorod achieved using a NaBH4 treatment offered more active sites and enhanced the Faradaic reaction in surface or near-surface regions. The construction of a PPy layer gave more charge storage at the Fe2O3/PPy interface, favoring the limitation of the volume effect derived from Na+ transfer in the bulk phase. Consequently, D-Fe2O3@PPy/CC displayed enhanced capacitance and stability. In 1 M Na2SO4, it showed a specific capacitance of 615 mF cm−2 (640 F g−1) at 1 mA cm−2 and still retained 79.3% of its initial capacitance at 10 mA cm−2 after 5000 cycles. The design of low-crystallinity metal oxides and polymer nanocomposites is expected to be widely applicable for the development of state-of-the-art electrodes, thus opening new avenues for energy storage. Full article
(This article belongs to the Special Issue Feature Papers in Applied Chemistry)
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24 pages, 5418 KiB  
Article
Interaction of Bis-(sodium-sulfopropyl)-Disulfide and Polyethylene Glycol on the Copper Electrodeposited Layer by Time-of-Flight Secondary-Ion Mass Spectrometry
by Robert Mroczka, Agnieszka Słodkowska, Agata Ładniak and Agnieszka Chrzanowska
Molecules 2023, 28(1), 433; https://doi.org/10.3390/molecules28010433 - 3 Jan 2023
Cited by 5 | Viewed by 1792
Abstract
The interactions of the functional additives SPS (bis-(sodium-sulfopropyl)-disulfide) and polyethylene glycol (PEG) in the presence of chloride ions were studied by time-of-flight secondary-ion mass spectrometry (TOF-SIMS) in combination with cyclic voltammetry measurements (CV). The PEG, thiolate, and chloride surface coverages were estimated and [...] Read more.
The interactions of the functional additives SPS (bis-(sodium-sulfopropyl)-disulfide) and polyethylene glycol (PEG) in the presence of chloride ions were studied by time-of-flight secondary-ion mass spectrometry (TOF-SIMS) in combination with cyclic voltammetry measurements (CV). The PEG, thiolate, and chloride surface coverages were estimated and discussed in terms of their electrochemical suppressing/accelerating abilities. The conformational influence of both the gauche/trans thiolate molecules, as well as around C-C and C-O of PEG, on the electrochemical properties were discussed. The contribution of the hydrophobic interaction of -CH2-CH2- of PEG with chloride ions was only slightly reduced after the addition of SPS, while the contribution of Cu-PEG adducts diminished strongly. SPS and PEG demonstrated significant synergy by significant co-adsorption. It was shown that the suppressing abilities of PEG that rely on forming stable Cu-PEG adducts, identified in the form C2H4O2Cu+ and C3H6OCu+, were significantly reduced after the addition of SPS. The major role of thiolate molecules adsorbed on a copper surface in reducing the suppressing abilities of PEG rely on the efficient capture of Cu2+ ions, diminishing the available copper ions for the ethereal oxygen of PEG. Full article
(This article belongs to the Special Issue Electrochemistry of Thin Films and Nanostructured Materials)
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