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Molecules, Volume 27, Issue 23 (December-1 2022) – 526 articles

Cover Story (view full-size image): Recently, chiral metal-organic frameworks (MOFs) have drawn increasing attention for asymmetric reactions. The intrinsic chiral environments in rigid MOFs provide confinement effects and specific interactions, leading to shape-, size-, chemo- and enantioselectivity. DFT calculations is a prevalent tool to investigate the fundamental mechanism and provide an in-depth understanding of the relationship of structure with catalytic performance. In this work, a DFT study revealed that structural distortion and non-covalent interaction of chiral rigid In-MOF provided the inherent driving force for the enantioselectivity of asymmetric catalysis. This theoretical investigation provides a microscopic insight for the reaction mechanism, and it is useful for the development of new chiral MOFs toward asymmetric reactions. View this paper
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19 pages, 3947 KiB  
Article
The Influence of Lactic Acid Fermentation on Selected Properties of Pickled Red, Yellow, and Green Bell Peppers
by Emilia Janiszewska-Turak, Dorota Witrowa-Rajchert, Katarzyna Rybak, Joanna Rolof, Katarzyna Pobiega, Łukasz Woźniak and Anna Gramza-Michałowska
Molecules 2022, 27(23), 8637; https://doi.org/10.3390/molecules27238637 - 06 Dec 2022
Cited by 3 | Viewed by 1842
Abstract
Red, yellow, and green peppers are vegetables rich in natural pigments. However, they belong to seasonal vegetables and need to be treated to prolong their shelf life. One new approach to processing vegetables is to pickle them using lactic acid bacteria. The use [...] Read more.
Red, yellow, and green peppers are vegetables rich in natural pigments. However, they belong to seasonal vegetables and need to be treated to prolong their shelf life. One new approach to processing vegetables is to pickle them using lactic acid bacteria. The use of such a process creates a new product with high health value, thanks to the active ingredients and lactic acid bacteria. Therefore, this study aimed to evaluate the effect of the applied strain of lactic acid bacteria (LAB) on the chemical properties, including the content of active compounds (pigments) and the physical properties of the peppers. Levilactobacillus brevis, Limosilactobacillus fermentum, and Lactoplantibacillus plantarum were used for fermentation and spontaneous fermentation. The pigments, polyphenols content, and antioxidant properties were determined in the pickled peppers, as well as sugar content, color, dry matter, texture properties, and the count of lactic acid bacteria. In all samples, similar growth of LAB was observed. Significant degradation of chlorophylls into pheophytins was observed after the fermentation process. No significant differences were observed in the parameters tested, depending on the addition of dedicated LAB strains. After the fermentation process, the vitamin C and total polyphenols content is what influenced the antioxidant activity of the samples. It can be stated that the fermentation process changed the red bell pepper samples in the smallest way and the green ones in the highest way. Full article
(This article belongs to the Special Issue Natural Antioxidants, Dyes and Their Synthetic Analogs)
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17 pages, 4321 KiB  
Article
Chemical Composition and Antifungal Activity of Zanthoxylum armatum Fruit Essential Oil against Phytophthora capsici
by Jingjing Yang, Qizhi Wang, Linwei Li, Pirui Li, Min Yin, Shu Xu, Yu Chen, Xu Feng and Bi Wang
Molecules 2022, 27(23), 8636; https://doi.org/10.3390/molecules27238636 - 06 Dec 2022
Cited by 4 | Viewed by 1679
Abstract
Pathogenic plant oomycetes cause devastating damage to fruits and vegetables worldwide. Plant essential oils (EOs) are known to be promising candidates for the development of fungicides. In this study, we isolated twelve EOs from Tetradium ruticarpum, Tetradium daniellii, Tetradium fraxinifolium, [...] Read more.
Pathogenic plant oomycetes cause devastating damage to fruits and vegetables worldwide. Plant essential oils (EOs) are known to be promising candidates for the development of fungicides. In this study, we isolated twelve EOs from Tetradium ruticarpum, Tetradium daniellii, Tetradium fraxinifolium, Zanthoxylum armatum, Ruta graveolens, and Citrus medica leaves and fruits. We then investigated their chemical composition and antifungal activity against phytopathogenic oomycetes. Our results demonstrated that Z. armatum fruit essential oil (ZFO) in particular substantially inhibited the mycelial growth of Phytophthora capsici. Similarly, ZFO also strongly suppressed spore production and germination of P. capsici, and the application of ZFO significantly reduced disease symptoms caused by P. capsici in pepper. Furthermore, results from microscopic and biochemical studies indicated that ZFO damaged the ultrastructure and destroyed the membrane integrity of P. capsici, leading to the leakage of the cellular contents and ultimately causing cell death. It was concluded that ZFO could enhance the activities of defense-related enzymes in pepper fruits, which may also be responsible for the inhibition of phytophthora disease. Moreover, linalool and D-limonene were proven to be the primary effective components of ZFO. Our results collectively indicate that ZFO could be a potential candidate for the management of disease caused by P. capsici. Full article
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13 pages, 2380 KiB  
Article
Determination of Organophosphate Ester Metabolites in Seafood Species by QuEChERS-SPE Followed by LC-HRMS
by Míriam Hidalgo-Serrano, Francesc Borrull, Eva Pocurull and Rosa Maria Marcé
Molecules 2022, 27(23), 8635; https://doi.org/10.3390/molecules27238635 - 06 Dec 2022
Cited by 2 | Viewed by 1349
Abstract
Organophosphate triesters are compounds widely used in industries and are ubiquitous in the environment, where they can be transformed into organophosphate diesters. Some organophosphate diesters are also used by industry. Several studies suggest organophosphate diesters can have toxic effects for reproduction, and hazardous [...] Read more.
Organophosphate triesters are compounds widely used in industries and are ubiquitous in the environment, where they can be transformed into organophosphate diesters. Some organophosphate diesters are also used by industry. Several studies suggest organophosphate diesters can have toxic effects for reproduction, and hazardous and mutagenic properties. Due to the impact these compounds can have on marine biota and human beings through the consumption of fish and shellfish, it is necessary to study their presence in widely consumed seafood species. We therefore developed an analytical method for determining six of the most common organophosphate diesters in seafood. The procedure is based on the Quick, Easy, Cheap, Effective, Rugged and Safe extraction method and a solid phase extraction clean-up, followed by liquid chromatography coupled to high-resolution mass spectrometry. The method was optimised and validated for seafood with different lipid content, providing satisfactory relative recoveries (from 89 to 138%) and limits of detection (1.0–50 ng g−1 dry weight), as well as repeatability values (RSD% (n = 5, 100 ng g−1 (dry weight)) lower than 15%. Eight seafood species were analysed using this method and two organophosphate diesters were detected and quantified in all the samples, demonstrating the suitability of the method. Full article
(This article belongs to the Special Issue Residues of Organic Pollutants in Environmental Samples)
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15 pages, 2438 KiB  
Article
An Assessment of Mass Flows, Removal and Environmental Emissions of Bisphenols in a Sequencing Batch Reactor Wastewater Treatment Plant
by Anja Vehar, Ana Kovačič, Nadja Hvala, David Škufca, Marjetka Levstek, Marjetka Stražar, Andreja Žgajnar Gotvajn and Ester Heath
Molecules 2022, 27(23), 8634; https://doi.org/10.3390/molecules27238634 - 06 Dec 2022
Cited by 1 | Viewed by 1168
Abstract
This study analyzed 16 bisphenols (BPs) in wastewater and sludge samples collected from different stages at a municipal wastewater treatment plant based on sequencing batch reactor technology. It also describes developing an analytical method for determining BPs in the solid phase of activated [...] Read more.
This study analyzed 16 bisphenols (BPs) in wastewater and sludge samples collected from different stages at a municipal wastewater treatment plant based on sequencing batch reactor technology. It also describes developing an analytical method for determining BPs in the solid phase of activated sludge based on solid-phase extraction and gas chromatography-mass spectrometry. Obtained concentrations are converted into mass flows, and the biodegradation of BPs and adsorption to primary and secondary sludge are determined. Ten of the sixteen BPs were present in the influent with concentrations up to 434 ng L−1 (BPS). Only five BPs with concentrations up to 79 ng L−1 (BPA) were determined in the plant effluent, accounting for 8 % of the total BPs determined in the influent. Eleven per cent of the total BPs were adsorbed on primary and secondary sludge. Overall, BPs biodegradation efficiency was 81%. The highest daily emissions via effluent release (1.48 g day−1) and sludge disposal (4.63 g day−1) were for BPA, while total emissions reached 2 g day−1 via effluent and 6 g day−1 via sludge disposal. The data show that the concentrations of BPs in sludge are not negligible, and their environmental emissions should be monitored and further studied. Full article
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23 pages, 4550 KiB  
Article
In Vitro Study of Cytotoxic Mechanisms of Alkylphospholipids and Alkyltriazoles in Acute Lymphoblastic Leukemia Models
by Larissa de Oliveira Passos Jesus, Aline Aparecida de Souza, Heron Fernandes Vieira Torquato, Vanessa Silva Gontijo, Rossimirian Pereira de Freitas, Tarsis Ferreira Gesteira, Vivien Jane Coulson-Thomas, Ricardo José Soares Torquato, Aparecida Sadae Tanaka, Edgar Julian Paredes-Gamero and Wagner Alves de Souza Judice
Molecules 2022, 27(23), 8633; https://doi.org/10.3390/molecules27238633 - 06 Dec 2022
Cited by 1 | Viewed by 1653
Abstract
This study investigates the efficacy of miltefosine, alkylphospholipid, and alkyltriazolederivative compounds against leukemia lineages. The cytotoxic effects and cellular and molecular mechanisms of the compounds were investigated. The inhibitory potential and mechanism of inhibition of cathepsins B and L, molecular docking simulation, molecular [...] Read more.
This study investigates the efficacy of miltefosine, alkylphospholipid, and alkyltriazolederivative compounds against leukemia lineages. The cytotoxic effects and cellular and molecular mechanisms of the compounds were investigated. The inhibitory potential and mechanism of inhibition of cathepsins B and L, molecular docking simulation, molecular dynamics and binding free energy evaluation were performed to determine the interaction of cathepsins and compounds. Among the 21 compounds tested, C9 and C21 mainly showed cytotoxic effects in Jurkat and CCRF-CEM cells, two human acute lymphoblastic leukemia (ALL) lineages. Activation of induced cell death by C9 and C21 with apoptotic and necrosis-like characteristics was observed, including an increase in annexin-V+propidium iodide, annexin-V+propidium iodide+, cleaved caspase 3 and PARP, cytochrome c release, and nuclear alterations. Bax inhibitor, Z-VAD-FMK, pepstatin, and necrostatin partially reduced cell death, suggesting that involvement of the caspase-dependent and -independent mechanisms is related to cell type. Compounds C9 and C21 inhibited cathepsin L by a noncompetitive mechanism, and cathepsin B by a competitive and noncompetitive mechanism, respectively. Complexes cathepsin-C9 and cathepsin-C21 exhibited significant hydrophobic interactions, water bridges, and hydrogen bonds. In conclusion, alkyltriazoles present cytotoxic activity against acute lymphoblastic lineages and represent a promising scaffold for the development of molecules for this application. Full article
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18 pages, 4632 KiB  
Article
Surface Functionalization of Face Masks with Cold Plasma and Its Effect in Anchoring Polyphenols Extracted from Agri-Food
by Francesca Cicogna, Emilia Bramanti, Beatrice Campanella, Stefano Caporali, Luca Panariello, Caterina Cristallini, Randa Ishak, Niccoletta Barbani, Elisa Passaglia and Serena Coiai
Molecules 2022, 27(23), 8632; https://doi.org/10.3390/molecules27238632 - 06 Dec 2022
Cited by 1 | Viewed by 1403
Abstract
To improve the capability of non-woven polypropylene-based fabric (NWF-PP) used for face mask production to retain active biomolecules such as polyphenols, the surface functionalization of NWF-PP–directly cut from face masks–was carried out by employing cold plasma with oxygen. The nature/structure of the functional [...] Read more.
To improve the capability of non-woven polypropylene-based fabric (NWF-PP) used for face mask production to retain active biomolecules such as polyphenols, the surface functionalization of NWF-PP–directly cut from face masks–was carried out by employing cold plasma with oxygen. The nature/structure of the functional groups, as well as the degree of functionalization, were evaluated by ATR-FTIR and XPS by varying the experimental conditions (generator power, treatment time, and oxygen flow). The effects of plasma activation on mechanical and morphological characteristics were evaluated by stress–strain measurements and SEM analysis. The ability of functionalized NWF-PP to firmly anchor polyphenols extracted from cloves was estimated by ATR-FTIR analysis, IR imaging, extractions in physiological solution, and OIT analysis (before and after extraction), as well as by SEM analysis. All the results obtained converge in showing that, although the plasma treatment causes changes–not only on the surface–with certain detriment to the mechanical performance of the NWF-PP, the incorporated functionalities are able to retain/anchor the active molecules extracted from the cloves, thus stabilizing the treated surfaces against thermo-oxidation even after prolonged extraction. Full article
(This article belongs to the Special Issue Materials Chemistry in Italy)
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22 pages, 6258 KiB  
Article
Milk-Compositional Study of Metabolites and Pathogens in the Milk of Bovine Animals Affected with Subclinical Mastitis
by Aarif Ali, Manzoor Ur Rahman Mir, Showkat Ahmad Ganie, Saima Mushtaq, Sarah I. Bukhari, Sultan Alshehri, Shahzada Mudasir Rashid, Tahir Maqbool Mir and Muneeb U. Rehman
Molecules 2022, 27(23), 8631; https://doi.org/10.3390/molecules27238631 - 06 Dec 2022
Cited by 8 | Viewed by 2015
Abstract
Bovine milk is an important food component in the human diet due to its nutrient-rich metabolites. However, bovine subclinical mastitis alters the composition and quality of milk. In present study, California mastitis testing, somatic cell count, pH, and electrical conductivity were used as [...] Read more.
Bovine milk is an important food component in the human diet due to its nutrient-rich metabolites. However, bovine subclinical mastitis alters the composition and quality of milk. In present study, California mastitis testing, somatic cell count, pH, and electrical conductivity were used as confirmatory tests to detect subclinical mastitis. The primary goal was to study metabolome and identify major pathogens in cows with subclinical mastitis. In this study, 29 metabolites were detected in milk using gas chromatography–mass spectrometry. Volatile acidic compounds, such as hexanoic acid, hexadecanoic acid, lauric acid, octanoic acid, n-decanoic acid, tricosanoic acid, tetradecanoic acid, and hypogeic acid were found in milk samples, and these impart good flavor to the milk. Metaboanalyst tool was used for metabolic pathway analysis and principal component estimation. In this study, EC and pH values in milk were significantly increased (p < 0.0001), whereas fat (p < 0.04) and protein (p < 0.0002) significantly decreased in animals with subclinical mastitis in comparison to healthy animals. Staphylococcus aureus was the predominant pathogen found (n = 54), followed by Escherichia coli (n = 30). Furthermore, antibiotic sensitivity revealed that Staphylococcus aureus was more sensitive to gentamicin (79.6%), whereas Escherichia coli showed more sensitivity to doxycycline hydrochloride (80%). Full article
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24 pages, 1607 KiB  
Review
Effects of Berberine against Pancreatitis and Pancreatic Cancer
by Filip Vlavcheski, Eric J. O’Neill, Filip Gagacev and Evangelia Tsiani
Molecules 2022, 27(23), 8630; https://doi.org/10.3390/molecules27238630 - 06 Dec 2022
Cited by 6 | Viewed by 5328
Abstract
The pancreas is a glandular organ with endocrine and exocrine functions necessary for the maintenance of blood glucose homeostasis and secretion of digestive enzymes. Pancreatitis is characterized by inflammation of the pancreas leading to temporary or permanent pancreatic dysfunction. Inflammation and fibrosis caused [...] Read more.
The pancreas is a glandular organ with endocrine and exocrine functions necessary for the maintenance of blood glucose homeostasis and secretion of digestive enzymes. Pancreatitis is characterized by inflammation of the pancreas leading to temporary or permanent pancreatic dysfunction. Inflammation and fibrosis caused by chronic pancreatitis exacerbate malignant transformation and significantly increase the risk of developing pancreatic cancer, the world’s most aggressive cancer with a 5-year survival rate less than 10%. Berberine (BBR) is a naturally occurring plant-derived polyphenol present in a variety of herbal remedies used in traditional medicine to treat ulcers, infections, jaundice, and inflammation. The current review summarizes the existing in vitro and in vivo evidence on the effects of BBR against pancreatitis and pancreatic cancer with a focus on the signalling mechanisms underlying the effects of BBR. Full article
(This article belongs to the Special Issue Natural Product-Inspired Molecules: From Weed to Remedy)
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21 pages, 3418 KiB  
Article
Appraisal of the Antioxidant Activity, Polyphenolic Content, and Characterization of Selected Himalayan Herbs: Anti-Proliferative Potential in HepG2 Cells
by Sumaira Yousuf, Shabnam Shabir, Simran Kauts, Tarun Minocha, Ahmad A. Obaid, Anmar A. Khan, Abdulrahman Mujalli, Yahya F. Jamous, Sarah Almaghrabi, Bandar K. Baothman, Ahmed Hjazi, Sandeep K. Singh, Emanuel Vamanu and Mahendra P. Singh
Molecules 2022, 27(23), 8629; https://doi.org/10.3390/molecules27238629 - 06 Dec 2022
Cited by 4 | Viewed by 2239
Abstract
Natural antioxidants derived from plants have played a vital role in preventing a wide range of human chronic conditions and provide novel bioactive leads for investigators in pharmacotherapy discovery. This work was designed to examine the ethnopharmacological role of Urtica dioica (UD), [...] Read more.
Natural antioxidants derived from plants have played a vital role in preventing a wide range of human chronic conditions and provide novel bioactive leads for investigators in pharmacotherapy discovery. This work was designed to examine the ethnopharmacological role of Urtica dioica (UD), Capsella bursa-pastoris (CBP), and Inula racemosa (IR). The total phenolic and flavonoid contents (TPC and TFC) were illustrated through colorimetric assays, while the antioxidant activity was investigated through DPPH and ABTS assays. The evaluation of phytochemicals by FT-IR of UD and CBP revealed high contents of aliphatic amines, while IR showed a major peak for ketones. The antioxidant activity, TPC and TFC were highest in the ethanol extract of UD, followed by CBP, and IR showed the lowest activity. All of the extracts revealed significant antioxidant capacities along a dosage gradient. Through a HPLC analysis at a wavelength of 280 nm, UD leaves demonstrated an intense peak of quercetin, and the peak for rutin was less intense. CBP (whole plant), instead, demonstrated a major yield of rutin, and a peak for quercetin was not observed in CBP. IR (rhizomes) showed both quercetin and rutin. All of the extracts were significantly cytotoxic to HepG2 cells after 48 h with the trend IR > UD > CBP. The outcomes of this study may be effective in the selection of specific plants as realistic sources of the bioactive components that might be useful in the nutraceutical progression and other biomedical efficacies. Full article
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23 pages, 7936 KiB  
Review
Recent Advances in Excimer-Based Fluorescence Probes for Biological Applications
by Yi Chen
Molecules 2022, 27(23), 8628; https://doi.org/10.3390/molecules27238628 - 06 Dec 2022
Cited by 7 | Viewed by 2083
Abstract
The fluorescent probe is a powerful tool for biological sensing and optical imaging, which can directly display analytes at the molecular level. It provides not only direct visualization of biological structures and processes, but also the capability of drug delivery systems regarding the [...] Read more.
The fluorescent probe is a powerful tool for biological sensing and optical imaging, which can directly display analytes at the molecular level. It provides not only direct visualization of biological structures and processes, but also the capability of drug delivery systems regarding the target therapy. Conventional fluorescent probes are mainly based on monomer emission which has two distinguishing shortcomings in practice: small Stokes shifts and short lifetimes. Compared with monomer-based emission, excimer-based fluorescent probes have large Stokes shifts and long lifetimes which benefit biological applications. Recent progress in excimer-based fluorescent sensors (organic small molecules only) for biological applications are highlighted in this review, including materials and mechanisms as well as their representative applications. The progress suggests that excimer-based fluorescent probes have advantages and potential for bioanalytical applications. Full article
(This article belongs to the Special Issue Fluorescent Probes for Imaging and Diagnostics)
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13 pages, 3201 KiB  
Article
Carbon Dots Derived from Tea Polyphenols as Photosensitizers for Photodynamic Therapy
by Yuxiang Yang, Haizhen Ding, Zijian Li, Antonio Claudio Tedesco and Hong Bi
Molecules 2022, 27(23), 8627; https://doi.org/10.3390/molecules27238627 - 06 Dec 2022
Cited by 13 | Viewed by 2023
Abstract
Photodynamic therapy (PDT) has become an emerging cancer treatment method. Choosing the photosensitizer (PS) compounds is one of the essential factors that can influence the PDT effect and action. Carbon dots (CDs) have shown great potential as photosensitizers in PDT of cancers due [...] Read more.
Photodynamic therapy (PDT) has become an emerging cancer treatment method. Choosing the photosensitizer (PS) compounds is one of the essential factors that can influence the PDT effect and action. Carbon dots (CDs) have shown great potential as photosensitizers in PDT of cancers due to their excellent biocompatibility and high generation of reactive oxygen species (ROS). Here, we used tea polyphenol as raw material for synthesized tea polyphenol carbon dots (T−CDs) that show dual emission bands of red and blue fluorescence and can efficiently generate hydroxyl radicals (OH) under mildly visible irradiation with a LED light (400–500 nm, 15 mW cm−2). The extremely low cytotoxicity and excellent biocompatibility of T−CDs without light irradiation were tested using MTT and hemolytic assay. Further, T−CDs have been shown by in vivo experiments, using a mouse breast cancer cell line (4T1) subcutaneously injected in the back of the mouse buttock as a model, to effectively inhibit the tumor cell proliferation in solid tumors and show an excellent PDT effect. In addition, pathological sections of the mice tissues after further treatment showed that the T−CDs had no apparent impact on the major organs of the mice and did not produce any side effect lesions. This work demonstrates that the as−synthesized T−CDs has the potential to be used as a PS in cancer treatment. Full article
(This article belongs to the Special Issue Anticancer Drug Discovery and Development II)
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46 pages, 2648 KiB  
Review
Marigold Metabolites: Diversity and Separation Methods of Calendula Genus Phytochemicals from 1891 to 2022
by Daniil N. Olennikov and Nina I. Kashchenko
Molecules 2022, 27(23), 8626; https://doi.org/10.3390/molecules27238626 - 06 Dec 2022
Cited by 5 | Viewed by 2089
Abstract
Marigold (Calendula), an important asteraceous genus, has a history of many centuries of therapeutic use in traditional and officinal medicines all over the world. The scientific study of Calendula metabolites was initiated at the end of the 18th century and has [...] Read more.
Marigold (Calendula), an important asteraceous genus, has a history of many centuries of therapeutic use in traditional and officinal medicines all over the world. The scientific study of Calendula metabolites was initiated at the end of the 18th century and has been successfully performed for more than a century. The result is an investigation of five species (i.e., C. officinalis, C. arvensis, C. suffruticosa, C. stellata, and C. tripterocarpa) and the discovery of 656 metabolites (i.e., mono-, sesqui-, di-, and triterpenes, phenols, coumarins, hydroxycinnamates, flavonoids, fatty acids, carbohydrates, etc.), which are discussed in this review. The identified compounds were analyzed by various separation techniques as gas chromatography and liquid chromatography which are summarized here. Thus, the genus Calendula is still a high-demand plant-based medicine and a valuable bioactive agent, and research on it will continue for a long time. Full article
(This article belongs to the Special Issue Chromatographic Science of Natural Products III)
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15 pages, 2179 KiB  
Review
Zebrafish Models for Skeletal Muscle Senescence: Lessons from Cell Cultures and Rodent Models
by Shogo Ichii, Izumi Matsuoka, Fumiyoshi Okazaki and Yasuhito Shimada
Molecules 2022, 27(23), 8625; https://doi.org/10.3390/molecules27238625 - 06 Dec 2022
Cited by 2 | Viewed by 3053
Abstract
Human life expectancy has markedly increased over the past hundred years. Consequently, the percentage of elderly people is increasing. Aging and sarcopenic changes in skeletal muscles not only reduce locomotor activities in elderly people but also increase the chance of trauma, such as [...] Read more.
Human life expectancy has markedly increased over the past hundred years. Consequently, the percentage of elderly people is increasing. Aging and sarcopenic changes in skeletal muscles not only reduce locomotor activities in elderly people but also increase the chance of trauma, such as bone fractures, and the incidence of other diseases, such as metabolic syndrome, due to reduced physical activity. Exercise therapy is currently the only treatment and prevention approach for skeletal muscle aging. In this review, we aimed to summarize the strategies for modeling skeletal muscle senescence in cell cultures and rodents and provide future perspectives based on zebrafish models. In cell cultures, in addition to myoblast proliferation and myotube differentiation, senescence induction into differentiated myotubes is also promising. In rodents, several models have been reported that reflect the skeletal muscle aging phenotype or parts of it, including the accelerated aging models. Although there are fewer models of skeletal muscle aging in zebrafish than in mice, various models have been reported in recent years with the development of CRISPR/Cas9 technology, and further advancements in the field using zebrafish models are expected in the future. Full article
(This article belongs to the Special Issue Zebrafish-Based Drug Discovery)
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16 pages, 4552 KiB  
Article
Osthole Suppresses Knee Osteoarthritis Development by Enhancing Autophagy Activated via the AMPK/ULK1 Pathway
by Teng Ma, Xiangpeng Wang, Wenjing Qu, Lingsen Yang, Cheng Jing, Bingrui Zhu, Yongkui Zhang and Wenpeng Xie
Molecules 2022, 27(23), 8624; https://doi.org/10.3390/molecules27238624 - 06 Dec 2022
Cited by 7 | Viewed by 1465
Abstract
Knee osteoarthritis (KOA) is an increasingly prevalent heterogeneous disease characterized by cartilage erosion and inflammation. As the main chemical constituent of Angelicae Pubescentis Radix (APR), an anti-inflammatory herbal medicine, the potential biological effects and underlying mechanism of osthole on chondrocytes and KOA progression [...] Read more.
Knee osteoarthritis (KOA) is an increasingly prevalent heterogeneous disease characterized by cartilage erosion and inflammation. As the main chemical constituent of Angelicae Pubescentis Radix (APR), an anti-inflammatory herbal medicine, the potential biological effects and underlying mechanism of osthole on chondrocytes and KOA progression remain elusive. In this study, the potential effect and mechanism of osthole on KOA were investigated in vitro and in vivo. We found that osthole inhibited IL-1β-induced apoptosis and cartilage matrix degeneration by activating autophagy in rat chondrocytes. In addition, osthole could activate autophagy through phosphorylation of AMPK/ULK1, and AMPK serves as a positive upstream regulator of ULK1. Furthermore, KOA rats treated with osthole showed phosphorylation of the AMPK/ULK1 pathway and autophagy activation, as well as cartilage protection. Collectively, the AMPK/ULK1 signaling pathway can be activated by osthole to enhance autophagy, thereby suppressing KOA development. Osthole may be a novel and effective therapeutic agent for the clinical treatment of KOA. Full article
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16 pages, 3251 KiB  
Article
FOXO3a Mediates Homologous Recombination Repair (HRR) via Transcriptional Activation of MRE11, BRCA1, BRIP1, and RAD50
by Gozde Inci, Madhuri Shende Warkad, Beom-Goo Kang, Na-Kyung Lee, Hong-Won Suh, Soon Sung Lim, Jaebong Kim, Sung-Chan Kim and Jae-Yong Lee
Molecules 2022, 27(23), 8623; https://doi.org/10.3390/molecules27238623 - 06 Dec 2022
Viewed by 1313
Abstract
To test whether homologous recombination repair (HRR) depends on FOXO3a, a cellular aging model of human dermal fibroblast (HDF) and tet-on flag-h-FOXO3a transgenic mice were studied. HDF cells transfected with over-expression of wt-h-FOXO3a increased the protein levels of MRE11, BRCA1, BRIP1, and RAD50, [...] Read more.
To test whether homologous recombination repair (HRR) depends on FOXO3a, a cellular aging model of human dermal fibroblast (HDF) and tet-on flag-h-FOXO3a transgenic mice were studied. HDF cells transfected with over-expression of wt-h-FOXO3a increased the protein levels of MRE11, BRCA1, BRIP1, and RAD50, while knock-down with siFOXO3a decreased them. The protein levels of MRE11, BRCA1, BRIP1, RAD50, and RAD51 decreased during cellular aging. Chromatin immunoprecipitation (ChIP) assay was performed on FOXO3a binding accessibility to FOXO consensus sites in human MRE11, BRCA1, BRIP1, and RAD50 promoters; the results showed FOXO3a binding decreased during cellular aging. When the tet-on flag-h-FOXO3a mice were administered doxycycline orally, the protein and mRNA levels of flag-h-FOXO3a, MRE11, BRCA1, BRIP1, and RAD50 increased in a doxycycline-dose-dependent manner. In vitro HRR assays were performed by transfection with an HR vector and I-SceI vector. The mRNA levels of the recombined GFP increased after doxycycline treatment in MEF but not in wt-MEF, and increased in young HDF comparing to old HDF, indicating that FOXO3a activates HRR. Overall, these results demonstrate that MRE11, BRCA1, BRIP1, and RAD50 are transcriptional target genes for FOXO3a, and HRR activity is increased via transcriptional activation of MRE11, BRCA1, BRIP1, and RAD50 by FOXO3a. Full article
(This article belongs to the Special Issue DNA Damage and Repair)
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11 pages, 1502 KiB  
Article
Green Downscaling of Solvent Extractive Determination Employing Coconut Oil as Natural Solvent with Smartphone Colorimetric Detection: Demonstrating the Concept via Cu(II) Assay Using 1,5-Diphenylcarbazide
by Kullapon Kesonkan, Chonnipa Yeerum, Kanokwan Kiwfo, Kate Grudpan and Monnapat Vongboot
Molecules 2022, 27(23), 8622; https://doi.org/10.3390/molecules27238622 - 06 Dec 2022
Cited by 1 | Viewed by 1593
Abstract
Coconut oil as a natural solvent is proposed for green downscaling solvent extractive determination. Determination of Cu(II) using 1,5-Diphenylcarbazide (DPC) was selected as a model for the investigation. Cu(II)-DPC complexes in aqueous solution were transferred into coconut oil phase. The change of the [...] Read more.
Coconut oil as a natural solvent is proposed for green downscaling solvent extractive determination. Determination of Cu(II) using 1,5-Diphenylcarbazide (DPC) was selected as a model for the investigation. Cu(II)-DPC complexes in aqueous solution were transferred into coconut oil phase. The change of the color due to Cu(II)-DPC complexes in coconut oil was followed by using a smartphone and image processing. A single standard concept was used for a series of Cu(II) standard solutions. A downscaling procedure using a 2 mL vial provided a calibration: color intensity = −142 [Cu(II)] + 222, (R2 = 0.98), 10% RSD. Using a well plate, a calibration was: color intensity = 61 [Cu(II)] + 68 (R2 = 0.91), 15% RSD. Both were for the range of 0–1 ppm Cu(II). Application of the developed procedure to water samples was demonstrated. The developed procedures provided a new approach of green chemical analysis. Full article
(This article belongs to the Special Issue Environmental Analytical Chemistry)
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17 pages, 6537 KiB  
Article
Study on Oil Recovery Mechanism of Polymer-Surfactant Flooding Using X-ray Microtomography and Integral Geometry
by Daigang Wang, Yang Song, Ping Wang, Guoyong Li, Wenjuan Niu, Yuzhe Shi and Liang Zhao
Molecules 2022, 27(23), 8621; https://doi.org/10.3390/molecules27238621 - 06 Dec 2022
Cited by 2 | Viewed by 1154
Abstract
Understanding pore-scale morphology and distribution of remaining oil in pore space are of great importance to carry out in-depth tapping of oil potential. Taking two water-wet cores from a typical clastic reservoir in China as an example, X-ray CT imaging is conducted at [...] Read more.
Understanding pore-scale morphology and distribution of remaining oil in pore space are of great importance to carry out in-depth tapping of oil potential. Taking two water-wet cores from a typical clastic reservoir in China as an example, X-ray CT imaging is conducted at different experimental stages of water flooding and polymer-surfactant (P-S) flooding by using a high-resolution X-ray microtomography. Based on X-ray micro-CT image processing, 3D visualization of rock microstructure and fluid distribution at the pore scale is achieved. The integral geometry newly developed is further introduced to characterize pore-scale morphology and distribution of remaining oil in pore space. The underlying mechanism of oil recovery by P-S flooding is further explored. The results show that the average diameter of oil droplets gradually decreases, and the topological connectivity becomes worse after water flooding and P-S flooding. Due to the synergistic effect of “1 + 1 > 2” between the strong sweep efficiency of surfactant and the enlarged swept volume of the polymer, oil droplets with a diameter larger than 124.58 μm can be gradually stripped out by the polymer-surfactant system, causing a more scattered distribution of oil droplets in pore spaces of the cores. The network-like oil clusters are still dominant when water flooding is continued to 98% of water cut, but the dominant pore-scale oil morphology has evolved from network-like to porous-type and isolated-type after P-S flooding, which can provide strong support for further oil recovery in the later stage of chemical flooding. Full article
(This article belongs to the Special Issue Recent Advances in Polymer Flooding in China)
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22 pages, 4264 KiB  
Article
Response Surface Modeling and Optimization of the Extraction of Phenolic Antioxidants from Olive Mill Pomace
by Filipa Paulo, Loleny Tavares and Lúcia Santos
Molecules 2022, 27(23), 8620; https://doi.org/10.3390/molecules27238620 - 06 Dec 2022
Cited by 6 | Viewed by 1337
Abstract
Bioactive compounds from olive mill pomace (OMP) were extracted through a two-step solid-liquid extraction procedure considering four factors at five levels of a central composite rotatable response surface design. The influence of the process variables time of the primary extraction (2.0–4.0 h), solvent-to-sample [...] Read more.
Bioactive compounds from olive mill pomace (OMP) were extracted through a two-step solid-liquid extraction procedure considering four factors at five levels of a central composite rotatable response surface design. The influence of the process variables time of the primary extraction (2.0–4.0 h), solvent-to-sample ratio during the primary extraction (5.0–10.0 mL/g), time of the secondary extraction (1.0–2.0 h), and the solvent-to-sample ratio during the secondary extraction (3.0–5.0 mL/g) were examined. The content of bioactive compounds was determined spectrophotometrically, and the individual phenolic compounds were evaluated by reserved-phase high-performance liquid chromatography (RP-HPLC). The Derringer’s function was used to optimize the extraction process, and the best conditions were found to be 3.2 h for the primary extraction, 10.0 mL/g for the solvent-to-sample ratio and 1.3 h for the secondary extraction associated with a solvent-to-sample ratio of 3.0 mL/g, obtaining a total phenolic content of 50.0 (expressed as mg gallic acid equivalents (GAE)/g dry weight (dw). The response surface methodology proved to be a great alternative for reducing the number of tests, allowing the optimization of the extraction of phenolic antioxidants from OMP with a reduced number of experiments, promoting reductions in cost and analysis time. Full article
(This article belongs to the Special Issue Natural Products from Plant: From Determination to Application)
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12 pages, 2099 KiB  
Article
Synthesis, Structure, and Spectral-Luminescent Properties of Peripherally Fluorinated Mg(II) and Zn(II) Octaphenyltetraazaporphyrins
by Alexey Rusanov, Natalya Chizhova and Nugzar Mamardashvili
Molecules 2022, 27(23), 8619; https://doi.org/10.3390/molecules27238619 - 06 Dec 2022
Cited by 3 | Viewed by 1150
Abstract
The cyclization of di-(2,6-difluorophenyl)maleindinitrile with magnesium(II) and zinc(II) acetates in boiling ethylene glycol is applied to synthesize Mg(II) and Zn(II) complexes of the octa-(2,6-difluorophenyl)tetraazaporphyrin. The compounds are identified by UV–Vis, 1H NMR, and mass spectrometry methods. A comparative analysis is performed of [...] Read more.
The cyclization of di-(2,6-difluorophenyl)maleindinitrile with magnesium(II) and zinc(II) acetates in boiling ethylene glycol is applied to synthesize Mg(II) and Zn(II) complexes of the octa-(2,6-difluorophenyl)tetraazaporphyrin. The compounds are identified by UV–Vis, 1H NMR, and mass spectrometry methods. A comparative analysis is performed of the spectral-luminescent properties of magnesium and zinc octaaryltetraazaporphyrinates and their dependence on the number and position of the fluorine atoms in the macrocycle phenyl fragments. The DFT method is used to optimize the geometry of the synthesized complexes. Machine learning methods and QSPR are applied to predict the Soret band wavelength in the UV–V is spectra of the complexes described. Full article
(This article belongs to the Special Issue Design and Synthesis of Macrocyclic Compounds)
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14 pages, 2525 KiB  
Article
The Quality and Bacterial Community Changes in Freshwater Crawfish Stored at 4 °C in Vacuum Packaging
by Liang Qiu, Yunchun Zhao, Hui Ma, Xiaofei Tian, Chan Bai and Tao Liao
Molecules 2022, 27(23), 8618; https://doi.org/10.3390/molecules27238618 - 06 Dec 2022
Cited by 7 | Viewed by 1568
Abstract
Crawfish can be easily spoiled due to their rich nutrition and high water content, which is difficult to preserve. In this study, the dominant spoilage organisms in crawfish which were stored at 4 °C in vacuum packaging were identified by high-throughput sequencing technology; [...] Read more.
Crawfish can be easily spoiled due to their rich nutrition and high water content, which is difficult to preserve. In this study, the dominant spoilage organisms in crawfish which were stored at 4 °C in vacuum packaging were identified by high-throughput sequencing technology; after sequencing the full-length 16S rRNA gene, the changes in the bacterial community structure, diversity and quality (texture, flavor, etc.) were analyzed. Our results reflected that the specific spoilage organisms (SSOs) of crawfish were Aeromonas sobria, Shewanella putrefaciens, Trichococcus pasteurii and Enterococcus aquimarinus, since their abundances significantly increased after being stored for 12 days at 4 °C under vacuum conditions. At the same time, the abundance and diversity of the microbial community decreased with storage time, which was related to the rapid growth of the dominant spoilage organisms and the inhibition of other kinds of microorganisms at the end of the spoilage stage. Function prediction results showed that the gene which contributed to metabolism influenced the spoilage process. Moreover, the decline in texture of crawfish was negatively correlated to the richness of SSOs; this may be because SSOs can produce alkaline proteases to degrade the myofibrillar protein. On the contrary, the unpleasant flavor of crawfish, resulting from volatile flavor compounds such as S-containing compounds and APEOs, etc., is negatively correlated to the richness of SSOs, due to the metabolism of SSOs by secondary metabolites such as terpenoids, polyketides and lips, which can lead to decarboxylation, deamination and enzymatic oxidation. These results are very important to achieve the purpose of targeted inhibition of crawfish spoilage at 4 °C in vacuum packaging. Full article
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14 pages, 4757 KiB  
Article
Synthesis and Characterization of an Analgesic Potential Conotoxin Lv32.1
by Siyi Liu, Cheng Li, Shen You, Qinghui Yan, Sulan Luo and Ying Fu
Molecules 2022, 27(23), 8617; https://doi.org/10.3390/molecules27238617 - 06 Dec 2022
Cited by 1 | Viewed by 1281
Abstract
In our work of screening analgesic peptides from the conotoxin libraries of diverse Conus species, we decoded a peptide sequence from Conus lividus and named it Lv32.1 (LvXXXIIA). The folding conditions of linear Lv32.1 on buffer, oxidizing agent, concentration of GSH/GSSG and reaction [...] Read more.
In our work of screening analgesic peptides from the conotoxin libraries of diverse Conus species, we decoded a peptide sequence from Conus lividus and named it Lv32.1 (LvXXXIIA). The folding conditions of linear Lv32.1 on buffer, oxidizing agent, concentration of GSH/GSSG and reaction time were optimized for a maximum yield of (34.94 ± 0.96)%, providing an efficient solution for the synthesis of Lv32.1. Its disulfide connectivity was identified to be 1–3, 2–6, 4–5, which was first reported for the conotoxins with cysteine framework XXXII and different from the common connectivities established for conotoxins with six cysteines. The analgesic effect of Lv32.1 was determined by a hot plate test in mice. An evident increase in the pain threshold with time illustrated that Lv32.1 exhibited analgesic potency. The effects on Nav1.8 channel and α9α10 nAChR were detected, but weak inhibition was observed. In this work, we highlight the efficient synthesis, novel disulfide linkage and analgesic potential of Lv32.1, which laid a positive foundation for further development of conotoxin Lv32.1 as an analgesic candidate. Full article
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16 pages, 1027 KiB  
Article
Quality Characteristics of Novel Pasta Enriched with Non-Extruded and Extruded Blackcurrant Pomace
by Dorota Gałkowska, Teresa Witczak and Karolina Pycia
Molecules 2022, 27(23), 8616; https://doi.org/10.3390/molecules27238616 - 06 Dec 2022
Cited by 5 | Viewed by 1512
Abstract
Fruit pomace is a valuable by-product in terms of its chemical composition, which potential might be used through transformation of the pomace into food ingredients. The aim of this work was to assess the effect of partial (5% and 10%) substitution of powdered [...] Read more.
Fruit pomace is a valuable by-product in terms of its chemical composition, which potential might be used through transformation of the pomace into food ingredients. The aim of this work was to assess the effect of partial (5% and 10%) substitution of powdered non-extruded or extruded blackcurrant pomace for semolina in pasta formula on nutritional and technological properties of the final product. The pasta was assessed for chemical composition, DPPH antiradical activity, color, cooking and textural properties. Presence of the by-products in the pasta resulted in increased total dietary fiber content (from 1.89 ± 0.06 up to 10.03 ± 0.15 g/100 g, dwb), fat content (from 1.29 ± 0.01 up to 2.70 ± 0.05 g/100 g, dwb) and DPPH antiradical activity (from 253 ± 15 up to 1037 ± 7 µmol TE/g, dwb), as well as in significantly different color (p < 0.05) as compared to the semolina-only pasta. The optimal cooking time was shortened by 1.0–1.5 min and by 2.0 min in the case of the lower and higher, respectively, level of pasta supplementation. The water absorption decreased by up to 32% in the enriched pasta. In general, the cooking loss remained unchanged. The uncooked product containing the extruded fruit pomace was characterized by significantly higher breaking strength (p < 0.05) as compared to the standard pasta. Presence of the pomace also affected texture of the cooked pasta, increasing its firmness and hardness and, when using the non-extruded pomace, the tensile strength. In our research, we have shown that durum wheat pasta enriched with 5 or 10% of powdered blackcurrant pomace or their extrudates constitute a food product of improved nutritional value and of appropriate textural characteristics, while maintaining culinary properties that meet pasta industry requirements. Full article
(This article belongs to the Special Issue Research and Application of Food By-Products)
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12 pages, 1099 KiB  
Article
Dissipation Kinetics and Safety Evaluation of Flonicamid in Four Various Types of Crops
by Tao Zhang, Yue Xu, Xuan Zhou, Xiaojie Liang, Yang Bai, Fengshou Sun, Wenwen Zhang, Ning Wang, Xiuyu Pang and Yuekun Li
Molecules 2022, 27(23), 8615; https://doi.org/10.3390/molecules27238615 - 06 Dec 2022
Cited by 2 | Viewed by 1482
Abstract
The chemical insecticide flonicamid is widely used to control aphids on crops. Differences among crops make the universality of detection methods a particularly important consideration. The aim of this study was to establish a universal, sensitive, accurate and efficient method for the determination [...] Read more.
The chemical insecticide flonicamid is widely used to control aphids on crops. Differences among crops make the universality of detection methods a particularly important consideration. The aim of this study was to establish a universal, sensitive, accurate and efficient method for the determination of flonicamid residues in peach, cucumber, cabbage and cotton. QuEChERS pretreatment was combined with ultrahigh-performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS). A satisfactory recovery rate of 84.3–99.3% was achieved at three spiking levels, and the relative standard deviation (RSD) was 0.41–5.95%. The limit of quantification (LOQ) of flonicamid in the four matrices was 0.01 mg/kg. The residue and dissipation kinetics of flonicamid in four types of crops in various locations were determined by using the optimized method. The results showed that flonicamid had a high dissipation rate in the four different types of crops and a half-life in the different matrices and locations of 2.28–9.74 days. The terminal residue of flonicamid was lower than the maximum residue limit (MRL). The risk quotient (RQ) of flonicamid was 4.4%, which is significantly lower than 100%. This result shows that the dietary risk presented by using flonicamid at the maximum recommended dose is low and acceptable. The comprehensive long-term dietary risk assessment of flonicamid performed in this study provides a reference for the protection of consumer health and safe insecticide use. Full article
(This article belongs to the Section Analytical Chemistry)
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13 pages, 2111 KiB  
Article
Electrochemical Sensor Based on Multi-Walled Carbon Nanotubes and N-Doped TiO2 Nanoparticles for Voltametric Simultaneous Determination of Benserazide and Levodopa
by Elisangela Pacheco da Silva, Mayara da Silva Araujo, Marcos H. Kunita, Roberto Matos and Roberta Antigo Medeiros
Molecules 2022, 27(23), 8614; https://doi.org/10.3390/molecules27238614 - 06 Dec 2022
Cited by 2 | Viewed by 1287
Abstract
An electrochemical sensor for simultaneous determination of Benserazide (BEZ) and levodopa (L-dopa) was successfully developed using a glassy carbon electrode (GCE) modified with multi-walled carbon nanotube and nitrogen-doped titanium dioxide nanoparticles (GCE/MWCNT/N-TiO2). Cyclic voltammetry and square wave voltammetry were employed to [...] Read more.
An electrochemical sensor for simultaneous determination of Benserazide (BEZ) and levodopa (L-dopa) was successfully developed using a glassy carbon electrode (GCE) modified with multi-walled carbon nanotube and nitrogen-doped titanium dioxide nanoparticles (GCE/MWCNT/N-TiO2). Cyclic voltammetry and square wave voltammetry were employed to investigate the electrochemical behavior of different working electrodes and analytes. In comparison with unmodified GCE, the modified electrode exhibited better electrocatalytic activity towards BEZ and L-dopa and was efficient in providing a satisfactory separation for oxidation peaks, with a potential difference of 140 mV clearly allows the simultaneous determination of these compounds. Under the optimized conditions, linear ranges of 2.0–20.0 and 2.0–70.0 μmol L−1 were obtained for BEZ and L-dopa, respectively, with a limit of detection of 1.6 µmol L−1 for BEZ and 2.0 µmol L−1 for L-dopa. The method was applied in simultaneous determination of the analytes in pharmaceutical samples, and the accuracy was attested by comparison with HPLC-DAD as the reference method, with a relative error lower than 4.0%. Full article
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20 pages, 4967 KiB  
Article
Valorization of Kraft Pulp and Paper Mill Slaker Grits and Biomass Fly Ash as Fillers in a Commercial Screed Mortar Formulation
by Marinélia N. Capela, Inês S. Vilarinho, Inês Vieira, Luís A. C. Tarelho, Maria P. Seabra and João A. Labrincha
Molecules 2022, 27(23), 8613; https://doi.org/10.3390/molecules27238613 - 06 Dec 2022
Cited by 2 | Viewed by 1400
Abstract
Slaker grits (SG) and biomass fly ash (BFA), two waste streams generated in the pulp and paper industry, are commonly disposed of in landfills, a practice with a high economic and environmental burden. In this work, their individual valorization as fillers in a [...] Read more.
Slaker grits (SG) and biomass fly ash (BFA), two waste streams generated in the pulp and paper industry, are commonly disposed of in landfills, a practice with a high economic and environmental burden. In this work, their individual valorization as fillers in a commercial screed mortar formulation was evaluated in order to achieve a more sustainable management practice. The waste streams were characterized in terms of true density, particle size and morphology, and chemical and mineralogical composition. The influence of their incorporation amount (5.0, 7.5, and 10.0 wt.% of the total solids) and pre-treatment (sieving and grinding) on the fresh (workability) and hardened state (density, water absorption by capillarity, and flexural and compressive strength) properties of the mortars were assessed. The results show that the addition of 10.0 wt.% of the SG after milling and sieving (<75 µm) and 7.5 wt.% of BFA in the as-received condition, or up to 10.0 wt.% after grinding and sieving (<63 µm), allowed for the production of mortar samples with properties within the recommended specifications and that were resistant to 25 consecutive freeze-thaw cycles. This waste valorization route could represent an economic benefit of up to 8.85 €/tmortar and 2.87 €/tmortar for mortar, and pulp and paper companies, respectively. Full article
(This article belongs to the Section Materials Chemistry)
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16 pages, 3018 KiB  
Article
Investigation of In Vitro and In Vivo Metabolism of α-Amanitin in Rats Using Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometric Method
by Jiyu Lee, Byeong ill Lee, Jangmi Choi, Yuri Park, Seo-Jin Park, Minjae Park, Jeong-Hyeon Lim, Sangsoo Hwang, Jeong-Min Lee and Young G. Shin
Molecules 2022, 27(23), 8612; https://doi.org/10.3390/molecules27238612 - 06 Dec 2022
Cited by 2 | Viewed by 1318
Abstract
The purpose of this study is to investigate the difference of in vitro–in vivo correlation of α-amanitin from clearance perspectives as well as to explore the possibility of extra-hepatic metabolism of α-amanitin. First, a liquid chromatography-quadrupole-time-of-flight-mass spectrometric (LC-qTOF-MS) method for α-amanitin in rat [...] Read more.
The purpose of this study is to investigate the difference of in vitro–in vivo correlation of α-amanitin from clearance perspectives as well as to explore the possibility of extra-hepatic metabolism of α-amanitin. First, a liquid chromatography-quadrupole-time-of-flight-mass spectrometric (LC-qTOF-MS) method for α-amanitin in rat plasma was developed and applied to evaluate the in vitro liver microsomal metabolic stability using rat and human liver microsomes and the pharmacokinetics of α-amanitin in rat. The predicted hepatic clearance of α-amanitin in rat liver microsomes was quite low (5.05 mL/min/kg), whereas its in vivo clearance in rat (14.0 mL/min/kg) was close to the borderline between low and moderate clearance. To find out the difference between in vitro and in vivo metabolism, in vitro and in vivo metabolite identification was also conducted. No significant metabolites were identified from the in vivo rat plasma and the major circulating entity in rat plasma was α-amanitin itself. No reactive metabolites such as GSH-adducts were detected either. A glucuronide metabolite was newly identified from the in vitro liver microsomes samples with a trace level. A semi-mass balance study was also conducted to understand the in vivo elimination pathway of α-amanitin and it showed that most α-amanitin was mainly eliminated in urine as intact which implies some unknown transporters in kidney might play a role in the elimination of α-amanitin in rat in vivo. Further studies with transporters in the kidney would be warranted to figure out the in vivo clearance mechanism of α-amanitin. Full article
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16 pages, 2451 KiB  
Article
Development and Validation of a UPLC-MS/MS Method for the Quantification of Components in the Ancient Classical Chinese Medicine Formula of Guyinjian
by Nan Ge, Zhineng Li, Le Yang, Guangli Yan, Aihua Zhang, Xiwu Zhang, Xiuhong Wu, Hui Sun, Dan Li and Xijun Wang
Molecules 2022, 27(23), 8611; https://doi.org/10.3390/molecules27238611 - 06 Dec 2022
Cited by 1 | Viewed by 1324
Abstract
Guyinjian (GYJ) is an ancient classic formula of traditional Chinese medicine used for the treatment of liver and kidney yin deficiency; it was derived from the book “Jing Yue Quan Shu” in the Ming Dynasty. Modern clinical observation experiments have shown that GYJ [...] Read more.
Guyinjian (GYJ) is an ancient classic formula of traditional Chinese medicine used for the treatment of liver and kidney yin deficiency; it was derived from the book “Jing Yue Quan Shu” in the Ming Dynasty. Modern clinical observation experiments have shown that GYJ has a definite therapeutic effect on the treatment of gynecological diseases such as kidney deficiency type oligomenorrhea, climacteric syndrome, intermenstrual bleeding, pubertal metrorrhagia, etc. However, the lack of GYJ quality control studies has greatly limited the development of its wider clinical application. In this study, a validated UPLC-MS/MS method was developed successfully for the first time and used to quantify fourteen compounds in GYJ samples with good specificity, linearity (r = 0.9960−0.9999), precision (RSD% ≤ 3.18%), stability (RSD% ≤ 2.22%) and accuracy (recovery test within 88.64–107.43%, RSD% at 2.82–6.22%). Simultaneously, the determination results of 15 batches of GYJ samples were analyzed by multivariate statistical methods, and it was found that the compounds have a greater influence on batch-to-batch stability, mainly Rehmannioside D, Loganin, Morroniside, Ginsenoside Re, and 3′,6-Disinapoylsucrose. The proposed new method has the advantages of high sensitivity, high selectivity, and rapid analysis, which provides a reference for the GYJ quality control study. Full article
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14 pages, 313 KiB  
Article
Effect of Celeriac Pulp Maceration by Rhizopus sp. Pectinase on Juice Quality
by Grażyna Jaworska, Natalia Szarek and Paweł Hanus
Molecules 2022, 27(23), 8610; https://doi.org/10.3390/molecules27238610 - 06 Dec 2022
Cited by 3 | Viewed by 1317
Abstract
Peeled and unpeeled celeriac pulp was macerated with pectinase from Rhizopus sp. at 25 °C for 30 and 60 min. Peeling, enzyme addition, and maceration time significantly affected the quality characteristics of the juice. The juice obtained from peeled celeriac was characterized by [...] Read more.
Peeled and unpeeled celeriac pulp was macerated with pectinase from Rhizopus sp. at 25 °C for 30 and 60 min. Peeling, enzyme addition, and maceration time significantly affected the quality characteristics of the juice. The juice obtained from peeled celeriac was characterized by higher pressing yield, sucrose content, and antioxidant activity (ABTS*+ and DPPH*). The juice from the unpeeled root had higher extract, fructose, glucose, total polyphenols, antioxidant activity (FRAP), total phenolic acids, and total luteolin content. Applying the enzyme to celeriac pulp had no significant effect on the extract’s content, analyzed sugars, and antioxidant activity of the juices (ABTS*+). Adding pectinase to unpeeled celery pulp resulted in a 2–10% increase in pressing efficiency, compared to the control sample held at 25 °C for the same period. Maceration of the enzyme-peeled pulp increased the antioxidant potential of the juice by 22% in the FRAP method. In contrast, in all juices analyzed, unpeeled and peeled roots increased antioxidant activity measured by the DPPH* method by 24–57% and total phenolic acids by 20–57%. The time of holding the pulp at 25 °C was an important factor, and its extension resulted in a decrease in the values of most of the analyzed parameters, with the exception of pressing efficiency and fructose content in all analyzed juice samples. Short-term, 30-min maceration of peeled and unpeeled celery pulp with pectinase from Rhizopus sp. had a significant effect on increasing juice yield, antioxidant activity, and phenolic compound content. Full article
(This article belongs to the Special Issue Bioactives and Functional Ingredients in Foods II)
10 pages, 1407 KiB  
Article
The Anti-Multidrug-Resistant Acinetobacter baumannii Study on 1,3-diamino-7H-pyrrolo[3,2-f]quinazoline Compounds
by Han Wu, Hongtong Chen, Jungan Zhang, Xinxin Hu, Chunyang Xie, Weiting Cao, Ziqi Zhao, Zengshuo Xiao, Yixin Ren, Luyao Dong, Peiyi Sun, Xuefu You, Xinyi Yang, Wei Hong and Hao Wang
Molecules 2022, 27(23), 8609; https://doi.org/10.3390/molecules27238609 - 06 Dec 2022
Cited by 1 | Viewed by 1446
Abstract
As a major public health problem, the prevalence of Acinetobacter baumannii (A. baumannii) infections in hospitals due to the pathogen’s multiple-antibiotic resistance has attracted extensive attention. We previously reported a series of 1,3-diamino-7H-pyrrolo[3,2-f]quinazoline (PQZ) compounds, which were designed by targeting Escherichia [...] Read more.
As a major public health problem, the prevalence of Acinetobacter baumannii (A. baumannii) infections in hospitals due to the pathogen’s multiple-antibiotic resistance has attracted extensive attention. We previously reported a series of 1,3-diamino-7H-pyrrolo[3,2-f]quinazoline (PQZ) compounds, which were designed by targeting Escherichia coli dihydrofolate reductase (ecDHFR), and exhibited potent antibacterial activities. In the current study, based on our molecular-modeling study, it was proposed that PQZ compounds may function as potent A. baumannii DHFR (abDHFR)-inhibitors as well, which inspired us to consider their anti-A. baumannii abilities. We further found that three PQZ compounds, OYYF-171, -172, and -175, showed significant antibacterial activities against A. baumannii, including multidrug-resistant (MDR) strains, which are significantly stronger than the typical DHFR-inhibitor, trimethoprim (TMP), and superior to, or comparable to, the other tested antibacterial agents belonging to β-lactam, aminoglycoside, and quinolone. The significant synergistic effect between the representative compound OYYF-171 and the dihydropteroate synthase (DHPS)-inhibitor sulfamethoxazole (SMZ) was observed in both the microdilution-checkerboard assay and time-killing assay, which indicated that using SMZ in combination with PQZ compounds could help to reduce the required dosage and forestall resistance. Our study shows that PQZ is a promising scaffold for the further development of folate-metabolism inhibitors against MDR A. baumannii. Full article
(This article belongs to the Special Issue Exploring Bioactive Organic Compounds for Drug Discovery)
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11 pages, 1661 KiB  
Article
Preparation of Dendrobium officinale Flower Anthocyanin and Extended Lifespan in Caenorhabditis elegans
by Shuangxi Li, Jianfeng Wang, Liangliang Zhang, Yang Zheng, Guorong Ma, Xiaoming Sun and Jianfeng Yuan
Molecules 2022, 27(23), 8608; https://doi.org/10.3390/molecules27238608 - 06 Dec 2022
Cited by 3 | Viewed by 1440
Abstract
The Dendrobium officinale flower is a non-medicinal part of the plant, rich in a variety of nutrients and bioactive ingredients. The purpose of this article was to explore the preparation conditions of anthocyanins (ACNs) from the D. officinale flower. Subsequently, its anti-aging effects [...] Read more.
The Dendrobium officinale flower is a non-medicinal part of the plant, rich in a variety of nutrients and bioactive ingredients. The purpose of this article was to explore the preparation conditions of anthocyanins (ACNs) from the D. officinale flower. Subsequently, its anti-aging effects were evaluated with Caenorhabditis elegans. Results showed that the ACNs had antioxidant activities on scavenging free radicals (DPPH· and ABTS+·), and the clearance rate was positively correlated with the dose. Additionally, ACNs significantly increased the activity of superoxide dismutase (SOD) in C. elegans, which was 2.068-fold higher than that of the control. Treatment with ACNs at 150 μL extended the lifespan of C. elegans by 56.25%, and treatment with ACNs at 50 μL promoted fecundity in C. elegans. Finally, the protective effect of ACNs enhanced stress resistance, thereby increasing the survival numbers of C. elegans, which provided insights for the development and practical application of functional products. Full article
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