Molecules

12 pages, 23842 KiB

Open AccessArticle

Investigation of the Amide Linkages on Cooperative Supramolecular Polymerization of Organoplatinum(II) Complexes

by Mingliang Gui, Yifei Han, Hua Zhong, Rui Liao and Feng Wang

Molecules 2021, 26(9), 2832; https://doi.org/10.3390/molecules26092832 - 10 May 2021

Cited by 3 | Viewed by 2592

Cooperative supramolecular polymerization of π-conjugated compounds into one-dimensional nanostructures has received tremendous attentions in recent years. It is commonly achieved by incorporating amide linkages into the monomeric structures, which provide hydrogen bonds for intermolecular non-covalent complexation. Herein, the effect of amide linkages is [...] Read more.

Cooperative supramolecular polymerization of π-conjugated compounds into one-dimensional nanostructures has received tremendous attentions in recent years. It is commonly achieved by incorporating amide linkages into the monomeric structures, which provide hydrogen bonds for intermolecular non-covalent complexation. Herein, the effect of amide linkages is elaborately studied, by comparing supramolecular polymerization behaviors of two structurally similar monomers with the same platinum(II) acetylide cores. As compared to the N-phenyl benzamide linkages, N-[(1S)-1-phenylethyl] benzamide linkages give rise to effective chirality transfer behaviors due to the closer distances between the chiral units and the platinum(II) acetylide core. They also provide stronger intermolecular hydrogen bonding strength, which consequently brings higher thermo-stability and enhanced gelation capability for the resulting supramolecular polymers. Supramolecular polymerization is further strengthened by varying the monomers from monotopic to ditopic structures. Hence, with the judicious modulation of structural parameters, the current study opens up new avenues for the rational design of supramolecular polymeric systems. Full article

(This article belongs to the Special Issue Recent Advances in Supramolecular Organometallic Chemistry)

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17 pages, 1667 KiB

Open AccessArticle

Phytochemical Profile and In Vitro Antioxidant, Antimicrobial, Vital Physiological Enzymes Inhibitory and Cytotoxic Effects of Artemisia jordanica Leaves Essential Oil from Palestine

by Nidal Jaradat

Molecules 2021, 26(9), 2831; https://doi.org/10.3390/molecules26092831 - 10 May 2021

Cited by 13 | Viewed by 3155

Abstract

Artemisia jordanica (AJ) is one of the folkloric medicinal plants and grows in the arid condition used by Palestinian Bedouins in the Al-Naqab desert for the treatment of diabetes and gastrointestinal infections. The current investigation aimed, for the first time, to characterize the [...] Read more.

Artemisia jordanica (AJ) is one of the folkloric medicinal plants and grows in the arid condition used by Palestinian Bedouins in the Al-Naqab desert for the treatment of diabetes and gastrointestinal infections. The current investigation aimed, for the first time, to characterize the (AJ) essential oil (EO) components and evaluate EO’s antioxidant, anti-obesity, antidiabetic, antimicrobial, anti-inflammatory, and cytotoxic activities. The gas chromatography-mass spectrometer (GC-MS) technique was utilized to characterize the chemical ingredients of (AJ) EO, while validated biochemical approaches were utilized to evaluate the antioxidant, anti-obesity and antidiabetic. The microbicidal efficacy of (AJ) EO was measured utilizing the broth microdilution assay. Besides, the cytotoxic activity was estimated utilizing the (MTS) procedure. Finally, the anti-inflammatory activity was measured utilizing a COX inhibitory screening test kit. The analytical investigation revealed the presence of 19 molecules in the (AJ) EO. Oxygenated terpenoids, including bornyl acetate (63.40%) and endo-borneol (17.75%) presented as major components of the (AJ) EO. The EO exhibited potent antioxidant activity compared with Trolox, while it showed a weak anti-lipase effect compared with orlistat. In addition, the tested EO displayed a potent α-amylase suppressing effect compared with the positive control acarbose. Notably, the (AJ) EO exhibited strong α-glucosidase inhibitory potential compared with the positive control acarbose. The EO had has a cytotoxic effect against all the screened tumor cells. In fact, (AJ) EO showed potent antimicrobial properties. Besides, the EO inhibited the enzymes COX-1 and COX-2, compared with the anti-inflammatory drug ketoprofen. The (AJ) EO has strong antioxidant, antibacterial, antifungal, anti-α-amylase, anti-α-glucosidase, and COX inhibitory effects which could be a favorite candidate for the treatment of various neurodegenerative diseases caused by harmful free radicals, microbial resistance, diabetes, and inflammations. Further in-depth investigations are urgently crucial to explore the importance of such medicinal plants in pharmaceutical production. Full article

(This article belongs to the Special Issue Essential Oils as Antimicrobial and Anti-infectious Agents II)

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15 pages, 5114 KiB

Open AccessArticle

Comprehensive Analysis of Transcriptome and Metabolome Reveals the Flavonoid Metabolic Pathway Is Associated with Fruit Peel Coloration of Melon

by Aiai Zhang, Jing Zheng, Xuemiao Chen, Xueyin Shi, Huaisong Wang and Qiushi Fu

Molecules 2021, 26(9), 2830; https://doi.org/10.3390/molecules26092830 - 10 May 2021

Cited by 28 | Viewed by 3331

Abstract

The peel color is an important external quality of melon fruit. To explore the mechanisms of melon peel color formation, we performed an integrated analysis of transcriptome and metabolome with three different fruit peel samples (grey-green ‘W’, dark-green ‘B’, and yellow ‘H’). A [...] Read more.

The peel color is an important external quality of melon fruit. To explore the mechanisms of melon peel color formation, we performed an integrated analysis of transcriptome and metabolome with three different fruit peel samples (grey-green ‘W’, dark-green ‘B’, and yellow ‘H’). A total of 40 differentially expressed flavonoids were identified. Integrated transcriptomic and metabolomic analyses revealed that flavonoid biosynthesis was associated with the fruit peel coloration of melon. Twelve differentially expressed genes regulated flavonoids synthesis. Among them, nine (two 4CL, F3H, three F3′H, IFS, FNS, and FLS) up-regulated genes were involved in the accumulation of flavones, flavanones, flavonols, and isoflavones, and three (2 ANS and UFGT) down-regulated genes were involved in the accumulation of anthocyanins. This study laid a foundation to understand the molecular mechanisms of melon peel coloration by exploring valuable genes and metabolites. Full article

(This article belongs to the Section Chemical Biology)

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20 pages, 5111 KiB

Open AccessArticle

Study on the Relationship between Emulsion Properties and Interfacial Rheology of Sugar Beet Pectin Modified by Different Enzymes

by Yongjie Zhou, Yuqi Mei, Tian Luo, Wenxue Chen, Qiuping Zhong, Haiming Chen and Weijun Chen

Molecules 2021, 26(9), 2829; https://doi.org/10.3390/molecules26092829 - 10 May 2021

Cited by 13 | Viewed by 2419

Abstract

The contribution of rheological properties and viscoelasticity of the interfacial adsorbed layer to the emulsification mechanism of enzymatic modified sugar beet pectin (SBP) was studied. The component content of each enzymatic modified pectin was lower than that of untreated SBP. Protein and ferulic [...] Read more.

The contribution of rheological properties and viscoelasticity of the interfacial adsorbed layer to the emulsification mechanism of enzymatic modified sugar beet pectin (SBP) was studied. The component content of each enzymatic modified pectin was lower than that of untreated SBP. Protein and ferulic acid decreased from 5.52% and 1.08% to 0.54% and 0.13%, respectively, resulting in a decrease in thermal stability, apparent viscosity, and molecular weight (Mw). The dynamic interfacial rheological properties showed that the interfacial pressure and modulus (E) decreased significantly with the decrease of functional groups (especially proteins), which also led to the bimodal distribution of particle size. These results indicated that the superior emulsification property of SBP is mainly determined by proteins, followed by ferulic acid, and the existence of other functional groups also promotes the emulsification property of SBP. Full article

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25 pages, 3946 KiB

Open AccessReview

Broad Applications of Thiazole Orange in Fluorescent Sensing of Biomolecules and Ions

by Ohad Suss, Leila Motiei and David Margulies

Molecules 2021, 26(9), 2828; https://doi.org/10.3390/molecules26092828 - 10 May 2021

Cited by 27 | Viewed by 5305

Abstract

Fluorescent sensing of biomolecules has served as a revolutionary tool for studying and better understanding various biological systems. Therefore, it has become increasingly important to identify fluorescent building blocks that can be easily converted into sensing probes, which can detect specific targets with [...] Read more.

Fluorescent sensing of biomolecules has served as a revolutionary tool for studying and better understanding various biological systems. Therefore, it has become increasingly important to identify fluorescent building blocks that can be easily converted into sensing probes, which can detect specific targets with increasing sensitivity and accuracy. Over the past 30 years, thiazole orange (TO) has garnered great attention due to its low fluorescence background signal and remarkable ‘turn-on’ fluorescence response, being controlled only by its intramolecular torsional movement. These features have led to the development of numerous molecular probes that apply TO in order to sense a variety of biomolecules and metal ions. Here, we highlight the tremendous progress made in the field of TO-based sensors and demonstrate the different strategies that have enabled TO to evolve into a versatile dye for monitoring a collection of biomolecules. Full article

(This article belongs to the Special Issue Recent Advances in Molecular Sensors)

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21 pages, 4816 KiB

Open AccessArticle

Preparation of High-Purity Ammonium Tetrakis(pentafluorophenyl)borate for the Activation of Olefin Polymerization Catalysts

by Hyun-Ju Lee, Jun-Won Baek, Yeong-Hyun Seo, Hong-Cheol Lee, Sun-Mi Jeong, Junseong Lee, Chong-Gu Lee and Bun-Yeoul Lee

Molecules 2021, 26(9), 2827; https://doi.org/10.3390/molecules26092827 - 10 May 2021

Cited by 6 | Viewed by 2954

Abstract

Homogeneous olefin polymerization catalysts are activated in situ with a co-catalyst ([PhN(Me)₂-H]⁺[B(C₆F₅)₄]⁻ or [Ph₃C]⁺[B(C₆F₅)₄]⁻) in bulk polymerization media. These co-catalysts [...] Read more.

Homogeneous olefin polymerization catalysts are activated in situ with a co-catalyst ([PhN(Me)₂-H]⁺[B(C₆F₅)₄]⁻ or [Ph₃C]⁺[B(C₆F₅)₄]⁻) in bulk polymerization media. These co-catalysts are insoluble in hydrocarbon solvents, requiring excess co-catalyst (>3 eq.). Feeding the activated species as a solution in an aliphatic hydrocarbon solvent may be advantageous over the in situ activation method. In this study, highly pure and soluble ammonium tetrakis(pentafluorophenyl)borates ([Me(C₁₈H₃₇)₂N-H]⁺[B(C₆F₅)₄]⁻ and [(C₁₈H₃₇)₂NH₂]⁺[B(C₆F₅)₄]⁻) containing neither water nor Cl⁻ salt impurities were prepared easily via the acid–base reaction of [PhN(Me)₂-H]⁺[B(C₆F₅)₄]⁻ and the corresponding amine. Using the prepared ammonium salts, the activation reactions of commercial-process-relevant metallocene (rac-[ethylenebis(tetrahydroindenyl)]Zr(Me)₂ (1-ZrMe₂), [Ph₂C(Cp)(3,6-^tBu₂Flu)]Hf(Me)₂ (3-HfMe₂), [Ph₂C(Cp)(2,7-^tBu₂Flu)]Hf(Me)₂ (4-HfMe₂)) and half-metallocene complexes ([(η⁵-Me₄C₅)Si(Me)₂(κ-N^tBu)]Ti(Me)₂ (5-TiMe₂), [(η⁵-Me₄C₅)(C₉H₉(κ-N))]Ti(Me)₂ (6-TiMe₂), and [(η⁵-Me₃C₇H₁S)(C₁₀H₁₁(κ-N))]Ti(Me)₂ (7-TiMe₂)) were monitored in C₆D₁₂ with ¹H NMR spectroscopy. Stable [L-M(Me)(NMe(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻ species were cleanly generated from 1-ZrMe₂, 3-HfMe₂, and 4-HfMe₂, while the species types generated from 5-TiMe₂, 6-TiMe₂, and 7-TiMe₂ were unstable for subsequent transformation to other species (presumably, [L-Ti(CH₂N(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻-type species). [L-TiCl(N(H)(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻-type species were also prepared from 5-TiCl(Me) and 6-TiCl(Me), which were newly prepared in this study. The prepared [L-M(Me)(NMe(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻-, [L-Ti(CH₂N(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻-, and [L-TiCl(N(H)(C₁₈H₃₇)₂)]⁺[B(C₆F₅)₄]⁻-type species, which are soluble and stable in aliphatic hydrocarbon solvents, were highly active in ethylene/1-octene copolymerization performed in aliphatic hydrocarbon solvents. Full article

(This article belongs to the Special Issue Organometallic Compounds and Their Applications)

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16 pages, 319 KiB

Open AccessArticle

Volatiles and Antifungal-Antibacterial-Antiviral Activity of South African Salvia spp. Essential Oils Cultivated in Uniform Conditions

by Basma Najar, Giulia Mecacci, Valeria Nardi, Claudio Cervelli, Simona Nardoni, Francesca Mancianti, Valentina Virginia Ebani, Simone Giannecchini and Luisa Pistelli

Molecules 2021, 26(9), 2826; https://doi.org/10.3390/molecules26092826 - 10 May 2021

Cited by 13 | Viewed by 2661

Abstract

Spontaneous emissions of S. dentata Aiton and S. scabra Thunb., as well as the essential oil (EO) composition of the cited species, together with S. aurea L., were investigated. The chemical profile of the first two species is reported here for the first [...] Read more.

Spontaneous emissions of S. dentata Aiton and S. scabra Thunb., as well as the essential oil (EO) composition of the cited species, together with S. aurea L., were investigated. The chemical profile of the first two species is reported here for the first time. Moreover, in vitro tests were performed to evaluate the antifungal activity of these EOs on Trichophyton mentagrophytes, Microsporum canis, Aspergillus flavus, Aspergillus niger, and Fusarium solani. Secondly, the EO antibacterial activity against Escherichia coli, Staphylococcus aureus, and Staphylococcus pseudointermedius was examined, and their antiviral efficacy against the H1N1 influenza virus was assessed. Leaf volatile organic compounds (VOCs), as well as the EOs obtained from the arial part of Salvia scabra, were characterized by a high percentage of sesquiterpene hydrocarbons (97.8% and 76.6%, respectively), mostly represented by an equal amount of germacrene D (32.8% and 32.7%, respectively). Both leaf and flower spontaneous emissions of S. dentata, as well as the EO composition, showed a prevalence of monoterpenes divided into a more or less equal amount of hydrocarbon and oxygenated compounds. Interestingly, its EO had a non-negligible percentage of oxygenated sesquiterpenes (29.5%). S. aurea EO, on the contrary, was rich in sesquiterpenes, both hydrocarbons and oxygenated compounds (41.5% and 33.5%, respectively). S. dentata EO showed good efficacy (Minimal Inhibitory Concentration (MIC): 0.5%) against M. canis. The tested EOs were not active against E. coli and S. aureus, whereas a low inhibition of S. dentata EO was observed on S. pseudointermedius (MIC = 10%). Once again, S. dentata EO showed a very good H1N1 inhibition; contrariwise, S. aurea EO was completely inactive against this virus. The low quantity of S. scabra EO made it impossible to test its biological activity. S. dentata EO exhibited interesting new perspectives for medicinal and industrial uses. Full article

(This article belongs to the Special Issue Bioactive Compounds against Parasite, Bacteria and Related Diseases)

15 pages, 5609 KiB

Open AccessArticle

Quality Evaluation of Light- and Dark-Colored Hungarian Honeys, Focusing on Botanical Origin, Antioxidant Capacity and Mineral Content

by Alexandra Bodó, Lilla Radványi, Tamás Kőszegi, Rita Csepregi, Dávid U. Nagy, Ágnes Farkas and Marianna Kocsis

Molecules 2021, 26(9), 2825; https://doi.org/10.3390/molecules26092825 - 10 May 2021

Cited by 19 | Viewed by 2667

Abstract

Melissopalynology, antioxidant capacity and mineral and toxic element contents were analyzed in eight types of Hungarian honeys. Based on color, two groups were distinguished: light honeys comprised acacia, amorpha, phacelia and linden honeys; while dark honeys included sunflower, chestnut, fennel and sage honeys, [...] Read more.

Melissopalynology, antioxidant capacity and mineral and toxic element contents were analyzed in eight types of Hungarian honeys. Based on color, two groups were distinguished: light honeys comprised acacia, amorpha, phacelia and linden honeys; while dark honeys included sunflower, chestnut, fennel and sage honeys, with 100 to 300 and 700 to 1500 mAU, respectively. The unifloral origin of each sample was supported using pollen analysis. The absorbance of honey correlated positively with antioxidant capacity determined by three different methods (TRC, DPPH, ORAC), and also with mineral content. The exception was the light amber linden honey with significantly higher K content and antiradical activity than other light honeys. The Mn, Zn and Fe contents were the highest in chestnut, sunflower and fennel honeys, respectively. The black meadow sage honey performed best regarding the content of other elements and antioxidant activity. The concentrations of several toxic elements were below the detection limit in the samples, indicating their good quality. The principal component analysis (PCA) revealed correlations between different antioxidant assays and minerals, and furthermore, confirmed the botanical authentication of the honeys based on the studied parameters. To our best knowledge, the present study is the first to provide a complex analysis of quality parameters of eight unifloral Hungarian honeys. Full article

(This article belongs to the Special Issue Bee Products: Recent Progress in Health Benefits Studies)

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20 pages, 3436 KiB

Open AccessReview

Phytochemicals Targeting JAK–STAT Pathways in Inflammatory Bowel Disease: Insights from Animal Models

by Sun Young Moon, Kwang Dong Kim, Jiyun Yoo, Jeong-Hyung Lee and Cheol Hwangbo

Molecules 2021, 26(9), 2824; https://doi.org/10.3390/molecules26092824 - 10 May 2021

Cited by 17 | Viewed by 6917

Abstract

Inflammatory bowel disease (IBD) is a chronic inflammatory disorder of the gastrointestinal tract that consists of Crohn’s disease (CD) and ulcerative colitis (UC). Cytokines are thought to be key mediators of inflammation-mediated pathological processes of IBD. These cytokines play a crucial role through [...] Read more.

Inflammatory bowel disease (IBD) is a chronic inflammatory disorder of the gastrointestinal tract that consists of Crohn’s disease (CD) and ulcerative colitis (UC). Cytokines are thought to be key mediators of inflammation-mediated pathological processes of IBD. These cytokines play a crucial role through the Janus kinase (JAK) and signal transducer and activator of transcription (STAT) signaling pathways. Several small molecules inhibiting JAK have been used in clinical trials, and one of them has been approved for IBD treatment. Many anti-inflammatory phytochemicals have been shown to have potential as new drugs for IBD treatment. This review describes the significance of the JAK–STAT pathway as a current therapeutic target for IBD and discusses the recent findings that phytochemicals can ameliorate disease symptoms by affecting the JAK–STAT pathway in vivo in IBD disease models. Thus, we suggest that phytochemicals modulating JAK–STAT pathways are potential candidates for developing new therapeutic drugs, alternative medicines, and nutraceutical agents for the treatment of IBD. Full article

(This article belongs to the Special Issue Natural Product-Inspired Molecules: From Weed to Remedy)

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22 pages, 40174 KiB

Open AccessReview

Phthalocyanines: An Old Dog Can Still Have New (Photo)Tricks!

by Andrea M. Schmidt and Mário J. F. Calvete

Molecules 2021, 26(9), 2823; https://doi.org/10.3390/molecules26092823 - 10 May 2021

Cited by 35 | Viewed by 5233

Abstract

Phthalocyanines have enjoyed throughout the years the benefits of being exquisite compounds with many favorable properties arising from the straightforward and diverse possibilities of their structural modulation. Last decades appreciated a steady growth in applications for phthalocyanines, particularly those dependent on their great [...] Read more.

Phthalocyanines have enjoyed throughout the years the benefits of being exquisite compounds with many favorable properties arising from the straightforward and diverse possibilities of their structural modulation. Last decades appreciated a steady growth in applications for phthalocyanines, particularly those dependent on their great photophysical properties, now used in several cutting-edge technologies, particularly in photonic applications. Judging by the vivid reports currently provided by many researchers around the world, the spotlight remains assured. This review deals with the use of phthalocyanine molecules in innovative materials in photo-applications. Beyond a comprehensive view on the recent discoveries, a critical review of the most acclaimed/considered reports is the driving force, providing a brief and direct insight on the latest milestones in phthalocyanine photonic-based science. Full article

(This article belongs to the Special Issue Exclusive Papers of the Editorial Board Members of the Organic Chemistry Section of Molecules)

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14 pages, 2421 KiB

Open AccessFeature PaperReview

Recent Trends in Enzyme Immobilization—Concepts for Expanding the Biocatalysis Toolbox

by Hans-Jürgen Federsel, Thomas S. Moody and Steve J.C. Taylor

Molecules 2021, 26(9), 2822; https://doi.org/10.3390/molecules26092822 - 10 May 2021

Cited by 69 | Viewed by 5770

Abstract

Enzymes have been exploited by humans for thousands of years in brewing and baking, but it is only recently that biocatalysis has become a mainstream technology for synthesis. Today, enzymes are used extensively in the manufacturing of pharmaceuticals, food, fine chemicals, flavors, fragrances [...] Read more.

Enzymes have been exploited by humans for thousands of years in brewing and baking, but it is only recently that biocatalysis has become a mainstream technology for synthesis. Today, enzymes are used extensively in the manufacturing of pharmaceuticals, food, fine chemicals, flavors, fragrances and other products. Enzyme immobilization technology has also developed in parallel as a means of increasing enzyme performance and reducing process costs. The aim of this review is to present and discuss some of the more recent promising technical developments in enzyme immobilization, including the supports used, methods of fabrication, and their application in synthesis. The review highlights new support technologies such as the use of well-established polysaccharides in novel ways, the use of magnetic particles, DNA, renewable materials and hybrid organic–inorganic supports. The review also addresses how immobilization is being integrated into developing biocatalytic technology, for example in flow biocatalysis, the use of 3D printing and multi-enzymatic cascade reactions. Full article

(This article belongs to the Special Issue The Latest Trends in Catalyst Immobilization)

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8 pages, 677 KiB

Open AccessCommunication

Translating Analytical Techniques in Geochemistry to Environmental Health

by Cathleen L. Doherty and Brian T. Buckley

Molecules 2021, 26(9), 2821; https://doi.org/10.3390/molecules26092821 - 10 May 2021

Cited by 3 | Viewed by 1759

Abstract

From human health exposure related to environmental contamination to ancient deep-Earth processes related to differentiation of the Earth’s geochemical reservoirs, the adaptability of inductively coupled plasma mass spectrometry (ICP-MS) has proven to be an indispensable standard technique that transcends disciplines. Continued advancements in [...] Read more.

From human health exposure related to environmental contamination to ancient deep-Earth processes related to differentiation of the Earth’s geochemical reservoirs, the adaptability of inductively coupled plasma mass spectrometry (ICP-MS) has proven to be an indispensable standard technique that transcends disciplines. Continued advancements in ICP-MS, including improved auxiliary applications such as laser ablation (LA), ion/liquid chromatography (IC), automated pre-concentration systems (e.g., seaFAST), and improved desolvating nebulizer systems (e.g., Aridus and Apex) have revolutionized our ability to analyze almost any sample matrix with remarkable precision at exceedingly low elemental abundances. The versatility in ICP-MS applications allows for effective interdisciplinary crossover, opening a world of analytical possibilities. In this communication, we discuss the adaptability of geochemical techniques, including sample preparation and analysis, to environmental and biological systems, using Pb isotopes for source apportionment as a primary example. Full article

(This article belongs to the Special Issue Advances and Future Trends in Inductively Coupled Plasma – Mass Spectrometry)

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17 pages, 8456 KiB

Open AccessArticle

Deglycosylated Azithromycin Attenuates Bleomycin-Induced Pulmonary Fibrosis via the TGF-β1 Signaling Pathway

by Hao Ruan, Shaoyan Gao, Shuangling Li, Jiaoyan Luan, Qiuyan Jiang, Xiaohe Li, Huijun Yin, Honggang Zhou and Cheng Yang

Molecules 2021, 26(9), 2820; https://doi.org/10.3390/molecules26092820 - 10 May 2021

Cited by 5 | Viewed by 2747

Abstract

Idiopathic pulmonary fibrosis (IPF) is a progressive, life-threatening lung disease characterized by the proliferation of myofibroblasts and deposition of extracellular matrix that results in irreversible distortion of the lung structure and the formation of focal fibrosis. The molecular mechanism of IPF is not [...] Read more.

Idiopathic pulmonary fibrosis (IPF) is a progressive, life-threatening lung disease characterized by the proliferation of myofibroblasts and deposition of extracellular matrix that results in irreversible distortion of the lung structure and the formation of focal fibrosis. The molecular mechanism of IPF is not fully understood, and there is no satisfactory treatment. However, most studies suggest that abnormal activation of transforming growth factor-β1 (TGF-β1) can promote fibroblast activation and epithelial to mesenchymal transition (EMT) to induce pulmonary fibrosis. Deglycosylated azithromycin (Deg-AZM) is a compound we previously obtained by removing glycosyls from azithromycin; it was demonstrated to exert little or no antibacterial effects. Here, we discovered a new function of Deg-AZM in pulmonary fibrosis. In vivo experiments showed that Deg-AZM could significantly reduce bleomycin-induced pulmonary fibrosis and restore respiratory function. Further study revealed the anti-inflammatory and antioxidant effects of Deg-AZM in vivo. In vitro experiments showed that Deg-AZM inhibited TGF-β1 signaling, weakened the activation and differentiation of lung fibroblasts, and inhibited TGF-β1-induced EMT in alveolar epithelial cells. In conclusion, our findings show that Deg-AZM exerts antifibrotic effects by inhibiting TGF-β1-induced myofibroblast activation and EMT. Full article

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10 pages, 4674 KiB

Open AccessArticle

Three Small Molecule Entities (MPK18, MPK334 and YAK308) with Activity against Haemonchus contortus In Vitro

by Aya C. Taki, Abdul Jabbar, Thomas Kurz, Beate Lungerich, Guangxu Ma, Joseph J. Byrne, Marc Pflieger, Yodita Asfaha, Fabian Fischer, Bill C. H. Chang, Brad E. Sleebs and Robin B. Gasser

Molecules 2021, 26(9), 2819; https://doi.org/10.3390/molecules26092819 - 10 May 2021

Cited by 2 | Viewed by 2957

Abstract

Due to widespread multi-drug resistance in parasitic nematodes of livestock animals, there is an urgent need to discover new anthelmintics with distinct mechanisms of action. Extending previous work, here we screened a panel of 245 chemically-diverse small molecules for anti-parasitic activity against Haemonchus [...] Read more.

Due to widespread multi-drug resistance in parasitic nematodes of livestock animals, there is an urgent need to discover new anthelmintics with distinct mechanisms of action. Extending previous work, here we screened a panel of 245 chemically-diverse small molecules for anti-parasitic activity against Haemonchus contortus—an economically important parasitic nematode of livestock. This panel was screened in vitro against exsheathed third-stage larvae (xL3) of H. contortus using an established phenotypic assay, and the potency of select compounds to inhibit larval motility and development assessed in dose-response assays. Of the 245 compounds screened, three—designated MPK18, MPK334 and YAK308—induced non-wildtype larval phenotypes and repeatedly inhibited xL3-motility, with IC₅₀ values of 45.2 µM, 17.1 µM and 52.7 µM, respectively; two also inhibited larval development, with IC₅₀ values of 12.3 µM (MPK334) and 6.5 µM (YAK308), and none of the three was toxic to human liver cells (HepG2). These findings suggest that these compounds deserve further evaluation as nematocidal candidates. Future work should focus on structure–activity relationship (SAR) studies of these chemical scaffolds, and assess the in vitro and in vivo efficacies and safety of optimised compounds against adults of H. contortus. Full article

(This article belongs to the Special Issue Phenotypic Screening)

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25 pages, 2793 KiB

Open AccessArticle

Comprehensive Evaluation of Late Season Peach Varieties (Prunus persica L.): Fruit Nutritional Quality and Phytochemicals

by Dasha Mihaylova, Aneta Popova, Ivelina Desseva, Ivan Manolov, Nadezhda Petkova, Radka Vrancheva, Alexander Peltekov, Anton Slavov and Argir Zhivondov

Molecules 2021, 26(9), 2818; https://doi.org/10.3390/molecules26092818 - 10 May 2021

Cited by 15 | Viewed by 3790

Abstract

Peaches are one of the most preferred seasonal fruits, and a reliable source of nutrients. They possess biologically active substances that largely differ among varieties. Hence, revealing the potential of several late season peaches is of present interest. Three commonly consumed varieties (“Flat [...] Read more.

Peaches are one of the most preferred seasonal fruits, and a reliable source of nutrients. They possess biologically active substances that largely differ among varieties. Hence, revealing the potential of several late season peaches is of present interest. Three commonly consumed varieties (“Flat Queen”; “Evmolpiya”; “Morsiani 90”) were studied in terms of nutritive and phytochemical content, as well as antioxidant activity with the use of reliable spectrophotometric and High Performance Liquid Chromatographic (HPLC) methods. An analysis of the soil was also made. The phytochemical data were subjected to principal component analysis in order to evaluate their relationship. The “Morsiani 90” variety had the highest minerals concentration (2349.03 mg/kg fw), total carbohydrates (16.21 g/100 g fw), and α-tocopherol (395.75 µg/100 g fresh weight (fw)). Similar amounts of TDF (approx. 3 g/100 g fw) were reported for all three varieties. “Flat Queen’s” peel extract was the richest in monomeric anthocyanins (2279.33 µg cyanidin-3-glucoside (C3GE)/100 g fw). The “Morsiani 90” variety extracts had the highest antioxidant potential, defined by 2,2-diphenil-1-picrylhydrazyl (DPPH), ferric-reducing antioxidant power (FRAP) and cupric ion-reducing antioxidant capacity (CUPRAC) assays. Full article

(This article belongs to the Special Issue Bioactive Compounds and Antioxidant Activity of Extracts from Different Natural Plants)

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27 pages, 8002 KiB

Open AccessReview

Fabrication of Microfluidic Devices for Emulsion Formation by Microstereolithography

by Max J. Männel, Elif Baysak and Julian Thiele

Molecules 2021, 26(9), 2817; https://doi.org/10.3390/molecules26092817 - 10 May 2021

Cited by 10 | Viewed by 3513

Abstract

Droplet microfluidics—the art and science of forming droplets—has been revolutionary for high-throughput screening, directed evolution, single-cell sequencing, and material design. However, traditional fabrication techniques for microfluidic devices suffer from several disadvantages, including multistep processing, expensive facilities, and limited three-dimensional (3D) design flexibility. High-resolution [...] Read more.

Droplet microfluidics—the art and science of forming droplets—has been revolutionary for high-throughput screening, directed evolution, single-cell sequencing, and material design. However, traditional fabrication techniques for microfluidic devices suffer from several disadvantages, including multistep processing, expensive facilities, and limited three-dimensional (3D) design flexibility. High-resolution additive manufacturing—and in particular, projection micro-stereolithography (PµSL)—provides a promising path for overcoming these drawbacks. Similar to polydimethylsiloxane-based microfluidics 20 years ago, 3D printing methods, such as PµSL, have provided a path toward a new era of microfluidic device design. PµSL greatly simplifies the device fabrication process, especially the access to truly 3D geometries, is cost-effective, and it enables multimaterial processing. In this review, we discuss both the basics and recent innovations in PµSL; the material basis with emphasis on custom-made photopolymer formulations; multimaterial 3D printing; and, 3D-printed microfluidic devices for emulsion formation as our focus application. Our goal is to support researchers in setting up their own PµSL system to fabricate tailor-made microfluidics. Full article

(This article belongs to the Special Issue Droplet Microfluidics: A Tool for Biology, Chemistry and Materials Engineering)

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8 pages, 1732 KiB

Open AccessArticle

Production of Terretonin N and Butyrolactone I by Thermophilic Aspergillus terreus TM8 Promoted Apoptosis and Cell Death in Human Prostate and Ovarian Cancer Cells

by Ayman A. Ghfar, Mohammad Magdy El-Metwally, Mohamed Shaaban, Sami A. Gabr, Nada S. Gabr, Marwa S. M. Diab, Ahmad Aqel, Mohamed A. Habila, Wahidah H. Al-Qahtani, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi and Bayan Ahmed AlJumah

Molecules 2021, 26(9), 2816; https://doi.org/10.3390/molecules26092816 - 10 May 2021

Cited by 18 | Viewed by 2302

Abstract

The anticancer activity of terretonin N (1) and butyrolactone I (2), obtained from the thermophilic fungus Aspergillus terreus TM8, was intensively studied against prostate adenocarcinoma (PC-3) and ovary adenocarcinoma (SKOV3) human cell lines. According to this study, both compounds [...] Read more.

The anticancer activity of terretonin N (1) and butyrolactone I (2), obtained from the thermophilic fungus Aspergillus terreus TM8, was intensively studied against prostate adenocarcinoma (PC-3) and ovary adenocarcinoma (SKOV3) human cell lines. According to this study, both compounds showed potent cytotoxicity towards ovarian adenocarcinoma cells (SKOV3) with IC₅₀ 1.2 and 0.6 μg/mL, respectively. With respect to metastatic prostate cells (PC-3), the two compounds 1 and 2 showed a significantly promising cytotoxicity effect with IC₅₀ of 7.4 and 4.5 μg/mL, respectively. The tested fungal metabolites showed higher rates of early and late apoptosis with little or no necrotic apoptotic pathway in all treated prostate adenocarcinoma (PC-3) and ovary adenocarcinoma (SKOV3) human cell lines, respectively. The results reported in this study confirmed the promising biological properties of terretonin N (1) and butyrolactone I (2) as anticancer agents via the induction of cellular apoptosis. However, further studies are needed to elucidate the molecular mechanism by which cellular apoptosis is induced in cancer cells. Full article

(This article belongs to the Special Issue Biological Activity of Natural and Synthetic Compounds)

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13 pages, 22993 KiB

Open AccessArticle

Effects of Curcumin and Ferulic Acid on the Folding of Amyloid-β Peptide

by Evdokiya Salamanova, Mariyana Atanasova, Ivan Dimitrov and Irini Doytchinova

Molecules 2021, 26(9), 2815; https://doi.org/10.3390/molecules26092815 - 10 May 2021

Cited by 11 | Viewed by 2173

Abstract

The polyphenols curcumin (CU) and ferulic acid (FA) are able to inhibit the aggregation of amyloid-β (Aβ) peptide with different strengths. CU is a strong inhibitor while FA is a weaker one. In the present study, we examine the effects of CU and [...] Read more.

The polyphenols curcumin (CU) and ferulic acid (FA) are able to inhibit the aggregation of amyloid-β (Aβ) peptide with different strengths. CU is a strong inhibitor while FA is a weaker one. In the present study, we examine the effects of CU and FA on the folding process of an Aβ monomer by 1 µs molecular dynamics (MD) simulations. We found that both inhibitors increase the helical propensity and decrease the non-helical propensity of Aβ peptide. They prevent the formation of a dense bulk core and shorten the average lifetime of intramolecular hydrogen bonds in Aβ. CU makes more and longer-lived hydrogen bonds, hydrophobic, π–π, and cation–π interactions with Aβ peptide than FA does, which is in a good agreement with the observed stronger inhibitory activity of CU on Aβ aggregation. Full article

(This article belongs to the Special Issue In Silico Activity Profiling of Natural Products)

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23 pages, 4811 KiB

Open AccessArticle

Structural Relevance of Intramolecular H-Bonding in Ortho-Hydroxyaryl Schiff Bases: The Case of 3-(5-bromo-2-hydroxybenzylideneamino) Phenol

by İsa Sıdır, Yadigar Gülseven Sıdır, Sándor Góbi, Halil Berber and Rui Fausto

Molecules 2021, 26(9), 2814; https://doi.org/10.3390/molecules26092814 - 10 May 2021

Cited by 8 | Viewed by 2322

Abstract

A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by ¹H- and ¹³C- nuclear magnetic resonance and infrared spectroscopies. DFT/B3LYP/6-311++G(d,p) calculations were undertaken in order to explore the conformational space of both the E- and Z [...] Read more.

A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by ¹H- and ¹³C- nuclear magnetic resonance and infrared spectroscopies. DFT/B3LYP/6-311++G(d,p) calculations were undertaken in order to explore the conformational space of both the E- and Z- geometrical isomers of the enol-imine and keto-amine tautomers of the compound. Optimized geometries and relative energies were obtained, and it was shown that the most stable species is the E-enol-imine form, which may exist in four low-energy intramolecularly hydrogen-bonded forms (I, II, V, and VI) that are almost isoenergetic. These conformers were concluded to exist in the gas phase equilibrium with nearly equal populations. On the other hand, the infrared spectra of the compound isolated in a cryogenic argon matrix (10 K) are compatible with the presence in the matrix of only two of these conformers (conformers II and V), while conformers I and VI convert to these ones by quantum mechanical tunneling through the barrier associated with the rotation of the OH phenolic group around the C–O bond. The matrix isolation infrared spectrum was then assigned and interpreted with help of the DFT(B3LYP)/6-311++G(d,p) calculated infrared spectra for conformers II and V. In addition, natural bond orbital (NBO) analysis was performed on the most stable conformer of the experimentally relevant isomeric form (E-enol-imino conformer V) to shed light on details of its electronic structure. This investigation stresses the fundamental structural relevance of the O–H···N intramolecular H-bond in o-hydroxyaryl Schiff base compounds. Full article

(This article belongs to the Special Issue Fundamentals and Applications in Quantum Chemistry)

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20 pages, 6329 KiB

Open AccessReview

Advances in Photonic Devices Based on Optical Phase-Change Materials

by Xiaoxiao Wang, Huixin Qi, Xiaoyong Hu, Zixuan Yu, Shaoqi Ding, Zhuochen Du and Qihuang Gong

Molecules 2021, 26(9), 2813; https://doi.org/10.3390/molecules26092813 - 10 May 2021

Cited by 14 | Viewed by 4567

Abstract

Phase-change materials (PCMs) are important photonic materials that have the advantages of a rapid and reversible phase change, a great difference in the optical properties between the crystalline and amorphous states, scalability, and nonvolatility. With the constant development in the PCM platform and [...] Read more.

Phase-change materials (PCMs) are important photonic materials that have the advantages of a rapid and reversible phase change, a great difference in the optical properties between the crystalline and amorphous states, scalability, and nonvolatility. With the constant development in the PCM platform and integration of multiple material platforms, more and more reconfigurable photonic devices and their dynamic regulation have been theoretically proposed and experimentally demonstrated, showing the great potential of PCMs in integrated photonic chips. Here, we review the recent developments in PCMs and discuss their potential for photonic devices. A universal overview of the mechanism of the phase transition and models of PCMs is presented. PCMs have injected new life into on-chip photonic integrated circuits, which generally contain an optical switch, an optical logical gate, and an optical modulator. Photonic neural networks based on PCMs are another interesting application of PCMs. Finally, the future development prospects and problems that need to be solved are discussed. PCMs are likely to have wide applications in future intelligent photonic systems. Full article

(This article belongs to the Special Issue Advances in Photonic Materials)

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13 pages, 2043 KiB

Open AccessFeature PaperArticle

α-Trifluoromethyl Chalcones as Potent Anticancer Agents for Androgen Receptor-Independent Prostate Cancer

by Yohei Saito, Atsushi Mizokami, Kouji Izumi, Renato Naito, Masuo Goto and Kyoko Nakagawa-Goto

Molecules 2021, 26(9), 2812; https://doi.org/10.3390/molecules26092812 - 10 May 2021

Cited by 7 | Viewed by 2138

Abstract

α-Trifluoromethyl chalcones were prepared and evaluated for their antiproliferative activities against androgen-independent prostate cancer cell lines as well as five additional types of human tumor cell lines. The most potent chalcone 5 showed superior antitumor activity in vivo with both oral and intraperitoneal [...] Read more.

α-Trifluoromethyl chalcones were prepared and evaluated for their antiproliferative activities against androgen-independent prostate cancer cell lines as well as five additional types of human tumor cell lines. The most potent chalcone 5 showed superior antitumor activity in vivo with both oral and intraperitoneal administration at 3 mg/kg. Cell-based mechanism of action studies demonstrated that 5 induced cell accumulation at sub-G1 and G2/M phases without interfering with microtubule polymerization. Furthermore, several cancer cell growth-related proteins were identified by using chalcone 5 as a bait for the affinity purification of binding proteins. Full article

(This article belongs to the Special Issue Antitumor and Antiviral Potentials of Natural Products and Their Synthetic Analogs)

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17 pages, 7788 KiB

Open AccessReview

The Different Facets of Triclocarban: A Review

by Domenico Iacopetta, Alessia Catalano, Jessica Ceramella, Carmela Saturnino, Lara Salvagno, Ileana Ielo, Dario Drommi, Elisabetta Scali, Maria Rosaria Plutino, Giuseppe Rosace and Maria Stefania Sinicropi

Molecules 2021, 26(9), 2811; https://doi.org/10.3390/molecules26092811 - 10 May 2021

Cited by 45 | Viewed by 4052

Abstract

In the late 1930s and early 1940s, it was discovered that the substitution on aromatic rings of hydrogen atoms with chlorine yielded a novel chemistry of antimicrobials. However, within a few years, many of these compounds and formulations showed adverse effects, including human [...] Read more.

In the late 1930s and early 1940s, it was discovered that the substitution on aromatic rings of hydrogen atoms with chlorine yielded a novel chemistry of antimicrobials. However, within a few years, many of these compounds and formulations showed adverse effects, including human toxicity, ecotoxicity, and unwanted environmental persistence and bioaccumulation, quickly leading to regulatory bans and phase-outs. Among these, the triclocarban, a polychlorinated aromatic antimicrobial agent, was employed as a major ingredient of toys, clothing, food packaging materials, food industry floors, medical supplies, and especially of personal care products, such as soaps, toothpaste, and shampoo. Triclocarban has been widely used for over 50 years, but only recently some concerns were raised about its endocrine disruptive properties. In September 2016, the U.S. Food and Drug Administration banned its use in over-the-counter hand and body washes because of its toxicity. The withdrawal of triclocarban has prompted the efforts to search for new antimicrobial compounds and several analogues of triclocarban have also been studied. In this review, an examination of different facets of triclocarban and its analogues will be analyzed. Full article

(This article belongs to the Special Issue Materials for Healthcare)

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15 pages, 3922 KiB

Open AccessArticle

Calcium Phosphate Particles Coated with Humic Substances: A Potential Plant Biostimulant from Circular Economy

by Alessio Adamiano, Guido Fellet, Marco Vuerich, Dora Scarpin, Francesca Carella, Clara Piccirillo, Jong-Rok Jeon, Alessia Pizzutti, Luca Marchiol and Michele Iafisco

Molecules 2021, 26(9), 2810; https://doi.org/10.3390/molecules26092810 - 10 May 2021

Cited by 12 | Viewed by 2648

Abstract

Nowadays, the use of biostimulants to reduce agrochemical input is a major trend in agriculture. In this work, we report on calcium phosphate particles (CaP) recovered from the circular economy, combined with natural humic substances (HSs), to produce a plant biostimulant. CaPs were [...] Read more.

Nowadays, the use of biostimulants to reduce agrochemical input is a major trend in agriculture. In this work, we report on calcium phosphate particles (CaP) recovered from the circular economy, combined with natural humic substances (HSs), to produce a plant biostimulant. CaPs were obtained by the thermal treatment of Salmo salar bones and were subsequently functionalized with HSs by soaking in a HS water solution. The obtained materials were characterized, showing that the functionalization with HS did not sort any effect on the bulk physicochemical properties of CaP, with the exception of the surface charge that was found to get more negative. Finally, the effect of the materials on nutrient uptake and translocation in the early stages of development (up to 20 days) of two model species of interest for horticulture, Valerianella locusta and Diplotaxis tenuifolia, was assessed. Both species exhibited a similar tendency to accumulate Ca and P in hypogeal tissues, but showed different reactions to the treatments in terms of translocation to the leaves. CaP and CaP–HS treatments lead to an increase of P accumulation in the leaves of D. tenuifolia, while the treatment with HS was found to increase only the concentration of Ca in V. locusta leaves. A low biostimulating effect on both plants’ growth was observed, and was mainly scribed to the low concentration of HS in the tested materials. In the end, the obtained material showed promising results in virtue of its potential to elicit phosphorous uptake and foliar translocation by plants. Full article

(This article belongs to the Special Issue Natural Organic Matter as Plant Growth Promoter: Research Activities and Technology Applications)

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25 pages, 3621 KiB

Open AccessArticle

Antioxidant and Cytoprotective Properties of Plant Extract from Dry Flowers as Functional Dyes for Cosmetic Products

by Tomasz Bujak, Martyna Zagórska-Dziok, Aleksandra Ziemlewska, Zofia Nizioł-Łukaszewska, Tomasz Wasilewski and Zofia Hordyjewicz-Baran

Molecules 2021, 26(9), 2809; https://doi.org/10.3390/molecules26092809 - 10 May 2021

Cited by 20 | Viewed by 4534

Abstract

Nowadays, natural dyes are expected by the cosmetic and food industries. In contrast to synthetic dyes, colorants derived from natural sources are more environmentally friendly and safer for human health. In this work, plant extracts from Gomphrena globasa L., Clitoria ternatea L., Carthamus [...] Read more.

Nowadays, natural dyes are expected by the cosmetic and food industries. In contrast to synthetic dyes, colorants derived from natural sources are more environmentally friendly and safer for human health. In this work, plant extracts from Gomphrena globasa L., Clitoria ternatea L., Carthamus tinctorius L., Punica granatum L. and Papaver rhoeas L. as the natural and functional dyes for the cosmetics industry were assessed. Cytotoxicity on keratinocyte and fibroblast cell lines was determined as well as antioxidant and anti-aging properties by determining their ability to inhibit the activity of collagenase and elastase enzymes. In addition, the composition of the extracts was determined. The obtained extracts were also applied in face cream formulation and color analyses were performed. It has been shown that the obtained extracts were characterized by no cytotoxicity and a high antioxidant potential. The extracts also show strong ability to inhibit the activity of collagenase and moderate ability to inhibit elastase and provide effective and long-lasting hydration after their application on the skin. Application analyses showed that the extracts of P. rhoeas L., C. ternatea L. and C. tinctorius L. can be used as effective cosmetic dyes that allow for attainment of an intense and stable color during the storage of the product. The extracts of P. granatum L. and G. globasa L., despite their beneficial effects as active ingredients, did not work effectively as cosmetic dyes, because cosmetic emulsions with these extracts did not differ significantly in color from emulsions without the extract. Full article

(This article belongs to the Special Issue Extraction, Characterization, and Potential Applications of Bioactive Molecules from Natural Sources)

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15 pages, 3120 KiB

Open AccessArticle

Fertility and Iron Bioaccumulation in Drosophila melanogaster Fed with Magnetite Nanoparticles Using a Validated Method

by Fernanda Pilaquinga, Sofía Cárdenas, Doris Vela, Eliza Jara, Jeroni Morey, José Luis Gutiérrez-Coronado, Alexis Debut and María de las Nieves Piña

Molecules 2021, 26(9), 2808; https://doi.org/10.3390/molecules26092808 - 10 May 2021

Cited by 3 | Viewed by 2622

Abstract

Research on nanomaterial exposure-related health risks is still quite limited; this includes standardizing methods for measuring metals in living organisms. Thus, this study validated an atomic absorption spectrophotometry method to determine fertility and bioaccumulated iron content in Drosophila melanogaster flies after feeding them [...] Read more.

Research on nanomaterial exposure-related health risks is still quite limited; this includes standardizing methods for measuring metals in living organisms. Thus, this study validated an atomic absorption spectrophotometry method to determine fertility and bioaccumulated iron content in Drosophila melanogaster flies after feeding them magnetite nanoparticles (Fe₃O₄NPs) dosed in a culture medium (100, 250, 500, and 1000 mg kg⁻¹). Some NPs were also coated with chitosan to compare iron assimilation. Considering both accuracy and precision, results showed the method was optimal for concentrations greater than 20 mg L⁻¹. Recovery values were considered optimum within the 95–105% range. Regarding fertility, offspring for each coated and non-coated NPs concentration decreased in relation to the control group. Flies exposed to 100 mg L⁻¹ of coated NPs presented the lowest fertility level and highest bioaccumulation factor. Despite an association between iron bioaccumulation and NPs concentration, the 500 mg L⁻¹ dose of coated and non-coated NPs showed similar iron concentrations to those of the control group. Thus, Drosophila flies’ fertility decreased after NPs exposure, while iron bioaccumulation was related to NPs concentration and coating. We determined this method can overcome sample limitations and biological matrix-associated heterogeneity, thus allowing for bioaccumulated iron detection regardless of exposure to coated or non-coated magnetite NPs, meaning this protocol could be applicable with any type of iron NPs. Full article

(This article belongs to the Section Nanochemistry)

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19 pages, 40280 KiB

Open AccessArticle

Structural Refolding and Thermal Stability of Myoglobin in the Presence of Mixture of Crowders: Importance of Various Interactions for Protein Stabilization in Crowded Conditions

by Zahoor Ahmad Parray, Faizan Ahmad, Md. Imtaiyaz Hassan, Anwar Ahmed, Fahad N. Almajhdi, Ajamaluddin Malik, Tajamul Hussain and Asimul Islam

Molecules 2021, 26(9), 2807; https://doi.org/10.3390/molecules26092807 - 10 May 2021

Cited by 12 | Viewed by 2736

Abstract

The intracellular environment is overcrowded with a range of molecules (small and large), all of which influence protein conformation. As a result, understanding how proteins fold and stay functional in such crowded conditions is essential. Several in vitro experiments have looked into the [...] Read more.

The intracellular environment is overcrowded with a range of molecules (small and large), all of which influence protein conformation. As a result, understanding how proteins fold and stay functional in such crowded conditions is essential. Several in vitro experiments have looked into the effects of macromolecular crowding on different proteins. However, there are hardly any reports regarding small molecular crowders used alone and in mixtures to observe their effects on the structure and stability of the proteins, which mimics of the cellular conditions. Here we investigate the effect of different mixtures of crowders, ethylene glycol (EG) and its polymer polyethylene glycol (PEG 400 Da) on the structural and thermal stability of myoglobin (Mb). Our results show that monomer (EG) has no significant effect on the structure of Mb, while the polymer disrupts its structure and decreases its stability. Conversely, the additive effect of crowders showed structural refolding of the protein to some extent. Moreover, the calorimetric binding studies of the protein showed very weak interactions with the mixture of crowders. Usually, we can assume that soft interactions induce structural perturbations while exclusion volume effects stabilize the protein structure; therefore, we hypothesize that under in vivo crowded conditions, both phenomena occur and maintain the stability and function of proteins. Full article

(This article belongs to the Special Issue Advances in Protein Folding and Misfolding, and Relations to Functions)

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30 pages, 4532 KiB

Open AccessArticle

In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (M^pro)

by Mohamed S. Alesawy, Abdallah E. Abdallah, Mohammed S. Taghour, Eslam B. Elkaeed, Ibrahim H. Eissa and Ahmed M. Metwaly

Molecules 2021, 26(9), 2806; https://doi.org/10.3390/molecules26092806 - 10 May 2021

Cited by 47 | Viewed by 3008

Abstract

The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral [...] Read more.

The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the “COVID-19” disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral M^pro. Several other in silico studies including physicochemical properties, ADMET and toxicity have been preceded. The results revealed that the examined isoflavonoids bound perfectly the hACE-2 with free binding energies ranging from −24.02 to −39.33 kcal mol⁻¹, compared to the co-crystallized ligand (−21.39 kcal mol^–1). Furthermore, such compounds bound the M^pro with unique binding modes showing free binding energies ranging from −32.19 to −50.79 kcal mol^–1, comparing to the co-crystallized ligand (binding energy = −62.84 kcal mol^–1). Compounds 33 and 56 showed the most acceptable affinities against hACE2. Compounds 30 and 53 showed the best docking results against M^pro. In silico ADMET studies suggest that most compounds possess drug-likeness properties. Full article

(This article belongs to the Special Issue Molecular Modeling: Advancements and Applications)

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15 pages, 1797 KiB

Open AccessArticle

Foliar Spray with Pepsin-and Papain-Whey Protein Hydrolysates Promotes the Productivity of Pea Plants Cultivated in Clay Loam Soil

by Ali Osman, Abdel-Rahaman M. Merwad, Azza H. Mohamed and Mahmoud Sitohy

Molecules 2021, 26(9), 2805; https://doi.org/10.3390/molecules26092805 - 10 May 2021

Cited by 9 | Viewed by 1879

Abstract

Papain and pepsin-hydrolyzed whey protein (PAH and PEH, respectively) were prepared and characterized for its degree of hydrolysis, chemical constituents (amino acid and peptides) and antioxidant activity. A field experiment was conducted at El Salheya El Gedida City, Sharqia, Egypt, during the seasons [...] Read more.

Papain and pepsin-hydrolyzed whey protein (PAH and PEH, respectively) were prepared and characterized for its degree of hydrolysis, chemical constituents (amino acid and peptides) and antioxidant activity. A field experiment was conducted at El Salheya El Gedida City, Sharqia, Egypt, during the seasons 2019 and 2020, to investigate the biological action of the foliar spray of PAH and PEH on the growth and yield of pea plants cultivated in a clay loam soil. Foliar application of the papain and pepsin-hydrolyzed whey protein (PAH and PEH, respectively) at 1000 and 2000 mg/L was applied three times after 25, 35 and 45 days from planting. All protein foliar spray treatments had significant positive effects on the uptake of N, P and K, simultaneously increasing the contents of all the photosynthetic pigments (Chlorophyll a, Chlorophyll b and Carotenoids) in a concentration-dependent manner. The most conspicuous increase was seen in Chlorophyll b (105% increase), followed by Carotenoids (91% increase). Generally, the favorable increases caused by the second level of application (2000 mg/L) were nearly 2–3 times that of the low level (1000 mg/L). Pod growth and formation indicators, e.g., no. of pod/plant, pod length and no. of seeds/pod, responded more evidently to the hydrolyzed than the intact form of whey protein treatments. Hydrolyzed whey protein foliar spray treatments achieved significantly higher increases in the global field yield components of Pisum sativum plants than the intact form, where peptic hydrolysates were significantly superior to papain hydrolysate. The treatment PEH (2000 mg/L) can be recommended as the most effective bio-stimulating foliar spray treatment for higher plant productivity when applied 25, 35 and 45 days after planting. Full article

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10 pages, 2486 KiB

Open AccessArticle

Effects of Substitution Position of Carbazole-Dibenzofuran Based High Triplet Energy Hosts to Device Stability of Blue Phosphorescent Organic Light-Emitting Diodes

by Kyung Hyun Choi, Jae Min Kim, Won Jae Chung and Jun Yeob Lee

Molecules 2021, 26(9), 2804; https://doi.org/10.3390/molecules26092804 - 10 May 2021

Cited by 6 | Viewed by 3099

Abstract

High triplet energy hosts were developed through the modification of the substitution position of carbazole units. Two carbazole-dibenzofuran-derived compounds, 9,9′-(dibenzo[b,d]furan-2,6-diyl)bis(9H-carbazole) (26CzDBF) and 4,6-di(9H-carbazol-9-yl)dibenzo[b,d]furan (46CzDBF), were synthesized for achieving high triplet energy hosts. In comparison with the reported hole transport [...] Read more.

High triplet energy hosts were developed through the modification of the substitution position of carbazole units. Two carbazole-dibenzofuran-derived compounds, 9,9′-(dibenzo[b,d]furan-2,6-diyl)bis(9H-carbazole) (26CzDBF) and 4,6-di(9H-carbazol-9-yl)dibenzo[b,d]furan (46CzDBF), were synthesized for achieving high triplet energy hosts. In comparison with the reported hole transport type host, 2,8-di(9H-carbazol-9-yl)dibenzo[b,d]furan (28CzDBF), 26CzDBF and 46CzDBF maintained high triplet energy over 2.95 eV. The device performances of the hosts were evaluated with electron transport type host, 2-phenyl-4, 6-bis(3-(triphenylsilyl)phenyl)-1,3,5-triazine (mSiTrz), to comprise a mixed host system. The deep blue phosphorescent device of 26CzDBF:mSiTrz with [[5-(1,1-dimethylethyl)-3-phenyl-1H-imidazo[4,5-b]pyrazin-1-yl-2(3H)-ylidene]-1,2-phenylene]bis[[6-(1,1-dimethylethyl)-3-phenyl-1H-imidazo[4,5-b]pyrazin-1-yl-2(3H)-ylidene]-1,2-phenylene]iridium (Ir(cb)₃) dopant exhibited high external quantum efficiency of 22.9% with a color coordinate of (0.14, 0.16) and device lifetime of 1400 h at 100 cd m⁻². The device lifetime was extended by 75% compared to the device lifetime of 28CzDBF:mSiTrz (800 h). These results demonstrated that the asymmetric and symmetric substitution of carbazole can make differences in the device performance of the carbazole- and dibenzofuran- derived hosts. Full article

(This article belongs to the Special Issue Nanomaterials for Photonic Device and Light–Energy Conversion)

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15 pages, 4355 KiB

Open AccessArticle

Chinese Propolis Suppressed Pancreatic Cancer Panc-1 Cells Proliferation and Migration via Hippo-YAP Pathway

by Lingchen Tao, Xi Chen, Yufei Zheng, Yuqi Wu, Xiasen Jiang, Mengmeng You, Shanshan Li and Fuliang Hu

Molecules 2021, 26(9), 2803; https://doi.org/10.3390/molecules26092803 - 10 May 2021

Cited by 11 | Viewed by 2825

Abstract

Pancreatic cancer is one of the most malignant cancers with high mortality. Therefore, it is of great urgency to develop new agents that could improve the prognosis of Pancreatic cancer patients. Chinese propolis (CP), a flavonoid-rich beehive product, has been reported to have [...] Read more.

Pancreatic cancer is one of the most malignant cancers with high mortality. Therefore, it is of great urgency to develop new agents that could improve the prognosis of Pancreatic cancer patients. Chinese propolis (CP), a flavonoid-rich beehive product, has been reported to have an anticancer effect. In this study, we applied CP to the human Pancreatic cancer cell line Panc-1 to verify its impact on tumor development. CP induced apoptosis in Panc-1 cells from 12.5 µg/mL in a time- and dose-dependent manner with an IC₅₀ value of approximately 50 µg/mL. Apoptosis rate induced by CP was examined by Annexing FITC/PI assay. We found that 48 h treatment with 50 µg/mL CP resulted in 34.25 ± 3.81% apoptotic cells, as compared to 9.13 ± 1.76% in the control group. We further discovered that the Panc-1 cells tended to be arrested at G2/M phase after CP treatment, which is considered to contribute to the anti-proliferation effect of CP. Furthermore, our results demonstrated that CP suppressed Panc-1 cell migration by regulating epithelial–mesenchymal transition (EMT). Interestingly, the Hippo pathway was activated in Panc-1 cells after CP treatment, serving as a mechanism for the anti-pancreatic cancer effect of CP. These findings provide a possibility of beehive products as an alternative treatment for pancreatic cancer. Full article

(This article belongs to the Special Issue Bee Products: Recent Progress in Health Benefits Studies)

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