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Molecules, Volume 28, Issue 15 (August-1 2023) – 314 articles

Cover Story (view full-size image): With the advancement of society and people's living standards, air quality is becoming more and more essential. HCHO is considered to have the greatest impact on indoor environments, which poses a tremendous threat to human health. Therefore, it is imperative to efficiently reduce indoor HCHO, which not only reduces the health risks but also complies with the health needs of society. HCHO can be simultaneously oxidized to CO2 and H2O by light irradiation. Herein, a layered perovskite material SrBi2Ta2O9 was studied for the first time and exhibited superior efficiency and stability compared to commercial TiO2. A unique dark–light tandem catalytic path was constructed, which contributes to a thorough comprehension of the photocatalytic oxidation of HCHO, and pointed out its potential for day–night continuous work applications in natural environments. View this paper
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13 pages, 8686 KiB  
Article
Computer-Aided Designing Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase Combined Molecular Docking and Molecular Dynamics Simulation
by Jing Cui, Yongwei Feng, Ting Yang, Xinglong Wang and Heng Tang
Molecules 2023, 28(15), 5933; https://doi.org/10.3390/molecules28155933 - 7 Aug 2023
Cited by 1 | Viewed by 1596
Abstract
Human hematopoietic prostaglandin D2 synthase (HPGDS) is involved in the production of prostaglandin D2, which participates in various physiological processes, including inflammation, allergic reactions, and sleep regulation. Inhibitors of HPGDS have been investigated as potential anti-inflammatory agents. For the investigation of potent HPGDS [...] Read more.
Human hematopoietic prostaglandin D2 synthase (HPGDS) is involved in the production of prostaglandin D2, which participates in various physiological processes, including inflammation, allergic reactions, and sleep regulation. Inhibitors of HPGDS have been investigated as potential anti-inflammatory agents. For the investigation of potent HPGDS inhibitors, we carried out a computational modeling study combining molecular docking and molecular dynamics simulation for selecting and virtual confirming the designed binders. We selected the structure of HPGDS (PDB ID: 2CVD) carrying its native inhibitor compound HQL as our research target. The random 5-mer peptide library was created by building the 3-D structure of random peptides using Rosetta Buildpeptide and performing conformational optimization. Molecular docking was carried out by accommodating the peptides into the location of their native binder and then conducting docking using FlexPepDock. The two peptides RMYYY and VMYMI, which display the lowest binding energy against HPGDS, were selected to perform a comparative study. The interaction of RMYYY and VMYMI against HPGDS was further confirmed using molecular dynamics simulation and aligned with its native binder, HQL. We show the selected binders to have stronger binding energy and more frequent interactions against HPGDS than HQL. In addition, we analyzed the solubility, hydrophobicity, charge, and bioactivity of the generated peptides, and we show that the selected strong binder may be further used as therapeutic drugs. Full article
(This article belongs to the Section Computational and Theoretical Chemistry)
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16 pages, 1553 KiB  
Review
Amanitins: The Most Poisonous Molecules of the Fungal World
by János Vetter
Molecules 2023, 28(15), 5932; https://doi.org/10.3390/molecules28155932 - 7 Aug 2023
Cited by 4 | Viewed by 2376
Abstract
Among the toxic metabolites of the fungal world, those that, due to their strong biological effect, can seriously (even fatally) damage the life processes of humans (and certain groups of animals) stand out. Amatoxin-containing mushrooms and the poisonings caused by them stand out [...] Read more.
Among the toxic metabolites of the fungal world, those that, due to their strong biological effect, can seriously (even fatally) damage the life processes of humans (and certain groups of animals) stand out. Amatoxin-containing mushrooms and the poisonings caused by them stand out from the higher fungi, the mushrooms. There are already historical data and records about such poisonings, but scientific research on the responsible molecules began in the middle of the last century. The goals of this review work are as follows: presentation of the cosmopolitan mushroom species that produce amanitins (which are known from certain genera of four mushroom families), an overview of the chemical structure and specific properties of amanitins, a summary of the analytical methods applicable to them, a presentation of the “medical history” of poisonings, and a summary of the therapeutic methods used so far. The main responsible molecules (the amanitins) are bicyclic octapeptides, whose structure is characterized by an outer loop and an inner loop (bridge). It follows from the unusual properties of amanitins, especially their extreme stability (against heat, the acidic pH of the medium, and their resistance to human, and animal, digestive enzymes), that they are absorbed almost without hindrance and quickly transported to our vital organs. Adding to the problems is that accidental consumption causes no noticeable symptoms for a few hours (or even 24–36 h) after consumption, but the toxins already damage the metabolism of the target organs and the synthesis of nucleic acid and proteins. The biochemical catastrophe of the cells causes irreversible structural changes, which lead to necrotic damage (in the liver and kidneys) and death. The scientific topicality of the review is due to the recent publication of new data on the probable antidote molecule (ICR: indocyanine green) against amanitins. Further research can provide a new foundation for the therapeutic treatment of poisonings, and the toxicological situation, which currently still poses a deadly threat, could even be tamed into a controllable problem. We also draw attention to the review conclusions, as well as the mycological and social tasks related to amanitin poisonings (prevention of poisonings). Full article
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32 pages, 2910 KiB  
Review
Diffusion-Limited Processes in Hydrogels with Chosen Applications from Drug Delivery to Electronic Components
by Filipp V. Lavrentev, Vladimir V. Shilovskikh, Varvara S. Alabusheva, Veronika Yu. Yurova, Anna A. Nikitina, Sviatlana A. Ulasevich and Ekaterina V. Skorb
Molecules 2023, 28(15), 5931; https://doi.org/10.3390/molecules28155931 - 7 Aug 2023
Cited by 5 | Viewed by 2379
Abstract
Diffusion is one of the key nature processes which plays an important role in respiration, digestion, and nutrient transport in cells. In this regard, the present article aims to review various diffusion approaches used to fabricate different functional materials based on hydrogels, unique [...] Read more.
Diffusion is one of the key nature processes which plays an important role in respiration, digestion, and nutrient transport in cells. In this regard, the present article aims to review various diffusion approaches used to fabricate different functional materials based on hydrogels, unique examples of materials that control diffusion. They have found applications in fields such as drug encapsulation and delivery, nutrient delivery in agriculture, developing materials for regenerative medicine, and creating stimuli-responsive materials in soft robotics and microrobotics. In addition, mechanisms of release and drug diffusion kinetics as key tools for material design are discussed. Full article
(This article belongs to the Special Issue Structure and Dynamics of Polymers and Self-Assembled Soft Materials)
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11 pages, 3307 KiB  
Article
Enabling High Activity Catalyst Co3O4@CeO2 for Propane Catalytic Oxidation via Inverse Loading
by Xuan Wang, Wei Liang, Changqing Lin, Tie Zhang, Jing Zhang, Nan Sheng, Zhaoning Song, Jie Jiang, Bing Sun and Wei Xu
Molecules 2023, 28(15), 5930; https://doi.org/10.3390/molecules28155930 - 7 Aug 2023
Viewed by 1063
Abstract
Propane catalytic oxidation is an important industrial chemical process. However, poor activity is frequently observed for stable C–H bonds, especially for non-noble catalysts in low temperature. Herein, we reported a controlled synthesis of catalyst Co3O4@CeO2–IE via inverse [...] Read more.
Propane catalytic oxidation is an important industrial chemical process. However, poor activity is frequently observed for stable C–H bonds, especially for non-noble catalysts in low temperature. Herein, we reported a controlled synthesis of catalyst Co3O4@CeO2–IE via inverse loading and proposed a strategy of oxygen vacancy for its high catalytic oxidation activity, achieving better performance than traditional supported catalyst Co3O4/CeO2–IM, i.e., the T50 (temperature at 50% propane conversion) of 217 °C vs. 235 °C and T90 (temperature at 90% propane conversion) of 268 °C vs. 348 °C at the propane space velocity of 60,000 mL g−1 h−1. Further investigations indicate that there are more enriched oxygen vacancies in Co3O4@CeO2–IE due to the unique preparation method. This work provides an element doping strategy to effectively boost the propane catalytic oxidation performance as well as a bright outlook for efficient environmental catalysts. Full article
(This article belongs to the Special Issue Functional Nanomaterials in Green Chemistry)
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15 pages, 6851 KiB  
Article
Optimum Reaction Conditions for the Synthesis of Selenized Ornithogalum caudatum Ait. (Liliaceae) Polysaccharides and Measurement of Their Antioxidant Activity In Vivo
by Renshuang Sun, Zhongyuan Qu, Chenfeng Ji, Xiaolong Yang, Yiqiao Zhang and Xiang Zou
Molecules 2023, 28(15), 5929; https://doi.org/10.3390/molecules28155929 - 7 Aug 2023
Cited by 2 | Viewed by 904
Abstract
This study determined the optimum reaction conditions for synthesizing selenium-containing polysaccharides. Polysaccharide IIA (with the highest yield) from Ornithogalum caudatum Ait. (Liliaceae) (OCAPIIA) was extracted and purified. Then, three parameters were selected to optimize the synthesis of selenized OCAPIIA (Se-OCAPIIA) using the Box–Behnken [...] Read more.
This study determined the optimum reaction conditions for synthesizing selenium-containing polysaccharides. Polysaccharide IIA (with the highest yield) from Ornithogalum caudatum Ait. (Liliaceae) (OCAPIIA) was extracted and purified. Then, three parameters were selected to optimize the synthesis of selenized OCAPIIA (Se-OCAPIIA) using the Box–Behnken design (BBD) and response surface methodology (RSM). The morphology of Se-OCAPIIA was analyzed by scanning electron microscopy (SEM). The characteristic peaks and the monosaccharide composition of Se-OCAPIIA were evaluated by Fourier-transform infrared spectroscopy and gas chromatography. A D-galactose-induced aging mouse model was established, and the in vivo antioxidant activity of Se-OCAPIIA was measured. The optimal conditions for the synthesis of Se-OCAPIIA were as follows: reaction temperature, 72.38 °C; Na2SeO3 to OCAPIIA mass ratio, 0.93 g/g; and reaction time, 8.05 h. The selenium content of Se-OCAPIIA obtained using the optimized process was 3.131 ± 0.090 mg/g, close to the maximum predicted value (3.152 mg/g). Se-OCAPIIA contained D-mannose, D-glucose, and D-galactose at a molar ratio of 1.00:0.34:0.88. SEM showed that Se-OCAPIIA was spherical and flocculated. Compared with OCAPIIA, Se-OCAPIIA exhibited two characteristic peaks at 833 and 610 cm−1 in the infrared spectrum. Se-OCAPIIA increased catalase, glutathione peroxidase, and superoxide dismutase activities and decreased MDA concentrations in the mouse liver. Moreover, Se-OCAPIIA treatment improved liver morphology, decreased the levels of IL-1β and IL-6, and increased IL-10 concentration. In conclusion, the synthesis of Se-OCAPIIA is effective, simple, and feasible. Se-OCAPIIA demonstrated high antioxidant activity in vivo and is a promising antioxidant and therapeutic agent. Full article
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15 pages, 1630 KiB  
Article
The Effect of PCSK9 Inhibition on the Stabilization of Atherosclerotic Plaque Determined by Biochemical and Diagnostic Imaging Methods
by Marcin Basiak, Marcin Hachula, Michal Kosowski, Grzegorz Machnik, Mateusz Maliglowka, Maria Dziubinska-Basiak, Robert Krysiak and Boguslaw Okopien
Molecules 2023, 28(15), 5928; https://doi.org/10.3390/molecules28155928 - 7 Aug 2023
Cited by 6 | Viewed by 1920
Abstract
Atherosclerosis is a multifactorial, progressive, chronic inflammatory disease. Ultrasound and magnetic resonance imaging are the most accurate predictors of atherosclerotic plaque instability (MRI). Cytokines such as osteopontin, osteoprotegerin, and metalloproteinase 9 could be used as the most recent markers to identify and track [...] Read more.
Atherosclerosis is a multifactorial, progressive, chronic inflammatory disease. Ultrasound and magnetic resonance imaging are the most accurate predictors of atherosclerotic plaque instability (MRI). Cytokines such as osteopontin, osteoprotegerin, and metalloproteinase 9 could be used as the most recent markers to identify and track the efficacy of anti-atherosclerotic therapy. Patients with USG and MRI-verified unstable atherosclerotic plaque were included in the study. Biomarker concentrations were measured and compared before and after PCSK9 inhibitor therapy. Additionally, concentrations prior to treatment were correlated with MRI images of the carotid artery. After treatment with alirocumab, the concentrations of MMP-9 (p < 0.01) and OPN, OPG (p < 0.05) decreased significantly. Furthermore, the results of OPN, OPG, and MMP 9 varied significantly depending on the type of atherosclerotic plaque in the MRI assay. In stable atherosclerotic plaques, the concentrations of OPN and OPG were greater (p < 0.01), whereas the concentration of MMP9 correlated with the instability of the plaque (p < 0.05). We demonstrated, probably for the first time, that alirocumab therapy significantly decreased the serum concentration of atherosclerotic plaque markers. In addition, we demonstrated the relationship between the type of atherosclerotic plaque as determined by carotid MRI and the concentration of these markers. Full article
(This article belongs to the Special Issue Recent Advances in Cardiovascular Drug Discovery and Development)
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12 pages, 496 KiB  
Protocol
Miniaturization and Automation Protocol of a Urinary Organic Acid Liquid-Liquid Extraction Method on GC-MS
by Masauso Moses Phiri, Elmarie Davoren and Barend Christiaan Vorster
Molecules 2023, 28(15), 5927; https://doi.org/10.3390/molecules28155927 - 7 Aug 2023
Viewed by 938
Abstract
The aim of this study was to improve the extraction method for urinary organic acids by miniaturizing and automating the process. Currently, manual extraction methods are commonly used, which can be time-consuming and lead to variations in test results. To address these issues, [...] Read more.
The aim of this study was to improve the extraction method for urinary organic acids by miniaturizing and automating the process. Currently, manual extraction methods are commonly used, which can be time-consuming and lead to variations in test results. To address these issues, we reassessed and miniaturized the in-house extraction method, reducing the number of steps and the sample-to-solvent volumes required. The evaluated miniaturized method was translated into an automated extraction procedure on a MicroLab (ML) Star (Hamilton Technologies) liquid handler. This was then validated using samples obtained from the ERNDIM External Quality Assurance program. The organic acid extraction method was successfully miniaturized and automated using the Autosampler robot. The linear range for most of the thirteen standard analytes fell between 0 to 300 mg/L in spiked synthetic urine, with low (50 mg/L), medium (100 mg/L), and high (500 mg/L) levels. The correlation coefficient (r) for most analytes was >0.99, indicating a strong relationship between the measured values. Furthermore, the automated extraction method demonstrated acceptable precision, as most organic acids had coefficients of variation (CVs) below 20%. In conclusion, the automated extraction method provided comparable or even superior results compared to the current in-house method. It has the potential to reduce solvent volumes used during extraction, increase sample throughput, and minimize variability and random errors in routine diagnostic settings. Full article
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17 pages, 4867 KiB  
Article
Synthesis, Antioxidant, Molecular Docking and DNA Interaction Studies of Metal-Based Imine Derivatives
by Mohammad Ibrahim, Hazrat Un Nabi, Niaz Muhammad, Muhammad Ikram, Momin Khan, Musadiq Ibrahim, Abdullah F. AlAsmari, Metab Alharbi and Abdulrahman Alshammari
Molecules 2023, 28(15), 5926; https://doi.org/10.3390/molecules28155926 - 7 Aug 2023
Cited by 4 | Viewed by 1488
Abstract
Currently, numerous ongoing studies are investigating the interaction of free radicals with biological systems, such as lipids, DNA and protein. In the present work, synthesis, characterization, antioxidant, DNA binding and molecular docking studies of Schiff base ligand and its Ni(II), Co(II), Cu(II) and [...] Read more.
Currently, numerous ongoing studies are investigating the interaction of free radicals with biological systems, such as lipids, DNA and protein. In the present work, synthesis, characterization, antioxidant, DNA binding and molecular docking studies of Schiff base ligand and its Ni(II), Co(II), Cu(II) and Zn(II) were evaluated. The metal complexes have shown significant dose-dependent antioxidant activities higher than those of the free ligand but lesser than those of the standard antioxidant, ascorbic acid. The DNA binding constants (Kb) were found in the order Zn(pimp)2 {9.118 × 105 M−1} > H-pimp {3.487 × 105 M−1} > Co(pimp)2 {3.090 × 105 M−1} > Ni(pimp)2 {1.858 × 105 M−1} > Cu(pimp)2 {1.367 × 105 M−1}. Binding constants (Kb) values calculated from the molecular docking analysis were found to be in close agreement with the experimental results. The obtained results indicate the importance of synthesis complexes as a source of synthetic antioxidants and anticancer drugs. Full article
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14 pages, 3473 KiB  
Article
Simultaneous Determination of Five Iridoids of Picrorhiza scrophulariiflora in Rat Plasma Using UHPLC-ESI-MS/MS
by Zhibin Wang, Xuepeng Shi, Shuang Jiang, Jiahui Sun, Gilwa Borjigin, Qi Li, Yuanqiu Mu, Chunjuan Yang, Zhenyue Wang and Haixue Kuang
Molecules 2023, 28(15), 5925; https://doi.org/10.3390/molecules28155925 - 7 Aug 2023
Viewed by 871
Abstract
In this study, we developed an ultra-performance liquid chromatography-electrospray tandem quadrupole mass spectrometry (UHPLC-ESI-MS/MS) method to simultaneously determine Picroside-I, Picroside-II, Picroside-III, minecoside, and sweroside in rat plasma. The chromatographic column was an ACQUITY UHPLC® BEH Amide Column (2.1 × 100 mm, 1.7 [...] Read more.
In this study, we developed an ultra-performance liquid chromatography-electrospray tandem quadrupole mass spectrometry (UHPLC-ESI-MS/MS) method to simultaneously determine Picroside-I, Picroside-II, Picroside-III, minecoside, and sweroside in rat plasma. The chromatographic column was an ACQUITY UHPLC® BEH Amide Column (2.1 × 100 mm, 1.7 µm; Waters, MA, USA), column temperature 40 °C. The mobile phase was 0.1% formic acid aqueous solution–0.1% formic acid acetonitrile solution. The flow rate was 0.4 mL/min. Multiple reaction monitoring (MRM) and negative ion modes were adopted. The results showed that the calibration curves of five compounds in plasma showed good linearity (r > 0.9911) over the studied dose range. The lower limits of quantification (LLOQ) for Picroside-I, Picroside-II, Picroside-III, minecoside, and sweroside were 6.876, 5.193, 5.040, 1.260, and 4.527 ng/mL, respectively. The intra-day and inter-day precision were <15%. The matrix effects ranged from 95.77 to 101.9%. The Tmax were 1.1 ± 0.2, 1.1 ± 0.1, 0.8 ± 0.1, 1.0 ± 0.2, and 2.1 ± 0.1 h. This study will be useful in understanding the behavior of drugs in the body and the body’s effect on drugs. It also offers theoretical underpinnings and highlights the importance of clinical applications and creating novel drugs. Full article
(This article belongs to the Special Issue Advances in Pharmacokinetics and Bioanalysis of Novel Drugs)
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20 pages, 2212 KiB  
Article
Antioxidant Effects of Argan Oil and Olive Oil against Iron-Induced Oxidative Stress: In Vivo and In Vitro Approaches
by Habiba Bouchab, Soukaina Essadek, Soufiane El Kamouni, Khadija Moustaid, Abdelkhalid Essamadi, Pierre Andreoletti, Mustapha Cherkaoui-Malki, Riad El Kebbaj and Boubker Nasser
Molecules 2023, 28(15), 5924; https://doi.org/10.3390/molecules28155924 - 7 Aug 2023
Cited by 3 | Viewed by 1562
Abstract
Recently, the study of the protective powers of medicinal plants has become the focus of several studies. Attention has been focused on the identification of new molecules with antioxidant and chelating properties to counter reactive oxygen species (ROS) involved as key elements in [...] Read more.
Recently, the study of the protective powers of medicinal plants has become the focus of several studies. Attention has been focused on the identification of new molecules with antioxidant and chelating properties to counter reactive oxygen species (ROS) involved as key elements in several pathologies. Considerable attention is given to argan oil (AO) and olive oil (OO) due to their particular composition and preventive properties. Our study aimed to determine the content of AO and OO on phenolic compounds, chlorophylls, and carotenoid pigments and their antioxidant potential by FRAP and DPPH tests. Thus, several metallic elements can induce oxidative stress, as a consequence of the formation of ROS. Iron is one of these metal ions, which participates in the generation of free radicals, especially OH from H2O2 via the Fenton reaction, initiating oxidative stress. To study the antioxidant potential of AO and OO, we evaluated their preventives effects against oxidative stress induced by ferrous sulfate (FeSO4) in the protozoan Tetrahymena pyriformis and mice. Then, we evaluated the activities of the enzymatic (superoxide dismutase (SOD), glutathione peroxidase (GPx)) and metabolite markers (lipid peroxidation (MDA) and glutathione (GSH)) of the antioxidant balance. The results of the antioxidant compounds show that both oils contain phenolic compounds and pigments. Moreover, AO and OO exhibit antioxidant potential across FRAP and DPPH assays. On the other hand, the results in Tetrahymena pyriformis and mice show a variation in the level of iron-changed SOD and GPx activities and MDA and GSH levels. By contrast, treating Tetrahymena pyriformis and mice with argan and olive oils shows significant prevention in the SOD and GPx activities. These results reveal that the iron-changed ROS imbalance can be counteracted by AO and OO, which is probably related to their composition, especially their high content of polyphenols, sterols, and tocopherols, which is underlined by their antioxidant activities. Full article
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12 pages, 1032 KiB  
Article
Understanding the Anti-Obesity Potential of an Avocado Oil-Rich Cheese through an In Vitro Co-Culture Intestine Cell Model
by Manuela Machado, Eduardo M. Costa, Sara Silva, Luís M. Rodriguez-Alcalá, Ana Maria Gomes and Manuela Pintado
Molecules 2023, 28(15), 5923; https://doi.org/10.3390/molecules28155923 - 7 Aug 2023
Cited by 1 | Viewed by 1200
Abstract
Nowadays, with consumers’ requirements shifting towards more natural solutions and the advent of nutraceutical-based approaches, new alternatives for obesity management are being developed. This work aimed to show, for the first time, the potential of avocado oil-fortified cheese as a viable foodstuff for [...] Read more.
Nowadays, with consumers’ requirements shifting towards more natural solutions and the advent of nutraceutical-based approaches, new alternatives for obesity management are being developed. This work aimed to show, for the first time, the potential of avocado oil-fortified cheese as a viable foodstuff for obesity management through complex in vitro cellular models. The results showed that oleic and palmitic acids’ permeability through the Caco-2/HT29-MTX membrane peaked at the 2h mark, with the highest apparent permeability being registered for oleic acid (0.14 cm/s). Additionally, the permeated compounds were capable of modulating the metabolism of adipocytes present in the basal compartment, significantly reducing adipokine (leptin) and cytokine (MPC-1, IL-10, and TNF-α) production. The permeates (containing 3.30 µg/mL of palmitic acid and 2.16 µg/mL of oleic acid) also presented an overall anti-inflammatory activity upon Raw 264.7 macrophages, reducing IL-6 and TNF-α secretion. Despite in vivo assays being required, the data showed the potential of a functional dairy product as a valid food matrix to aid in obesity management. Full article
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10 pages, 863 KiB  
Communication
Purification of Coffee Polyphenols Extracted from Coffee Pulps (Coffee arabica L.) Using Aqueous Two-Phase System
by Phuong Hong Le, Linh Thuy Thi Ho, Dao Hong Thi Le and Viet Nguyen
Molecules 2023, 28(15), 5922; https://doi.org/10.3390/molecules28155922 - 7 Aug 2023
Cited by 4 | Viewed by 1326
Abstract
Coffee pulp is an abundant residue from the coffee industry, but it still contains large amounts of valuable compounds such as polyphenols. The extraction of polyphenols from coffee pulp by the conventional method is accompanied by contaminated compounds. This study, therefore, applied an [...] Read more.
Coffee pulp is an abundant residue from the coffee industry, but it still contains large amounts of valuable compounds such as polyphenols. The extraction of polyphenols from coffee pulp by the conventional method is accompanied by contaminated compounds. This study, therefore, applied an aqueous two-phase system consisting of different ratios of ethanol/ammonium sulfate to eliminate impurities from coffee-pulp crude extract. The purification efficiency was evaluated via total polyphenol content, antioxidant activity and two major polyphenols in coffee pulps including chlorogenic acid and caffeic acid. Results showed that phenolic compounds mostly predominated in the alcohol-rich phase in which the antioxidant activity was greatly increased after the purification process. Compared to un-purified crude-coffee extract, the antioxidant activity of the purified samples increased approximately 34%, which was assumed to occur due to the slight increase of chlorogenic acid and caffeic acid. Fourier-transform infrared spectroscopy supported the effectiveness of the purification process by eliminating some impurities. Full article
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30 pages, 4233 KiB  
Review
Biological Activities of Bismuth Compounds: An Overview of the New Findings and the Old Challenges Not Yet Overcome
by Jânia dos Santos Rosário, Fábio Henrique Moreira, Lara Hewilin Fernandes Rosa, Wendell Guerra and Priscila Pereira Silva-Caldeira
Molecules 2023, 28(15), 5921; https://doi.org/10.3390/molecules28155921 - 7 Aug 2023
Cited by 12 | Viewed by 3792
Abstract
Bismuth-based drugs have been used primarily to treat ulcers caused by Helicobacter pylori and other gastrointestinal ailments. Combined with antibiotics, these drugs also possess synergistic activity, making them ideal for multiple therapy regimens and overcoming bacterial resistance. Compounds based on bismuth have a [...] Read more.
Bismuth-based drugs have been used primarily to treat ulcers caused by Helicobacter pylori and other gastrointestinal ailments. Combined with antibiotics, these drugs also possess synergistic activity, making them ideal for multiple therapy regimens and overcoming bacterial resistance. Compounds based on bismuth have a low cost, are safe for human use, and some of them are also effective against tumoral cells, leishmaniasis, fungi, and viruses. However, these compounds have limited bioavailability in physiological environments. As a result, there is a growing interest in developing new bismuth compounds and approaches to overcome this challenge. Considering the beneficial properties of bismuth and the importance of discovering new drugs, this review focused on the last decade’s updates involving bismuth compounds, especially those with potent activity and low toxicity, desirable characteristics for developing new drugs. In addition, bismuth-based compounds with dual activity were also highlighted, as well as their modes of action and structure–activity relationship, among other relevant discoveries. In this way, we hope this review provides a fertile ground for rationalizing new bismuth-based drugs. Full article
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12 pages, 2530 KiB  
Article
Selenium Nanoparticles Control H1N1 Virus by Inhibiting Inflammatory Response and Cell Apoptosis
by Jingyao Su, Jia Lai, Jiali Li, Chuqing Li, Xia Liu, Chenyang Wang, Bing Zhu and Yinghua Li
Molecules 2023, 28(15), 5920; https://doi.org/10.3390/molecules28155920 - 7 Aug 2023
Viewed by 1033
Abstract
The treatment of influenza caused by H1N1 has been the focus of much attention. Selenium nanoparticles (SeNPs) have been used in many aspects of research in the last two decades. They have shown excellent performance in antiviral, anti-inflammatory, and antioxidant functions. Previous anti-H1N1 [...] Read more.
The treatment of influenza caused by H1N1 has been the focus of much attention. Selenium nanoparticles (SeNPs) have been used in many aspects of research in the last two decades. They have shown excellent performance in antiviral, anti-inflammatory, and antioxidant functions. Previous anti-H1N1 cell experiments using SeNPs have shown that they have evident antiviral effects and low toxicities. This study focuses on the mechanism of selenium nanoparticles against an H1N1 influenza virus infection in vivo. The results showed that the selenium levels in the body decreased after an H1N1 virus infection, and inflammatory factors in the lung tissues increased abnormally, leading to the onset and aggravation of an inflammatory response. The H1N1 virus infection also led to the excessive activation of apoptotic pathways in the body and induced the apoptosis of tissue cells. In addition, this study found that SeNPs can alleviate this phenomenon. All results showed that SeNPs are promising inhibitors for controlling influenza H1N1 virus infections. Full article
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11 pages, 3210 KiB  
Article
Plant-Waste-Derived Sorbents for Nitazoxanide Adsorption
by Artur Sokołowski, Katarzyna Jędruchniewicz, Rafał Kobyłecki, Robert Zarzycki, Krzysztof Różyło, Haitao Wang and Bożena Czech
Molecules 2023, 28(15), 5919; https://doi.org/10.3390/molecules28155919 - 7 Aug 2023
Viewed by 1246
Abstract
The increased application of drugs during the COVID-19 pandemic has resulted in their increased concentration in wastewater. Conventional wastewater treatment plants do not remove such pollutants effectively. Adsorption is a cheap, effective, and environmentally friendly method that can accomplish this. On the other [...] Read more.
The increased application of drugs during the COVID-19 pandemic has resulted in their increased concentration in wastewater. Conventional wastewater treatment plants do not remove such pollutants effectively. Adsorption is a cheap, effective, and environmentally friendly method that can accomplish this. On the other hand, maintaining organic waste is required. Thus, in this study, plant waste-derived pelletized biochar obtained from different feedstock and pyrolyzed at 600 °C was applied for the adsorption of nitazoxanide, an antiparasitic drug used for the treatment of SARS-CoV-2. The adsorption was fast and enables one to remove the drug in one hour. The highest adsorption capacity was noted for biochar obtained from biogas production (14 mg/g). The process of NTZ adsorption was governed by chemisorption (k2 = 0.2371 g/mg min). The presence of inorganic ions had a detrimental effect on adsorption (Cl, NO3 in 20–30%) and carbonates were the most effective in hindering the process (60%). The environmentally relevant concentration of DOM (10 mg/L) did not affect the process. The model studies were supported by the results with a real wastewater effluent (15% reduction). Depending on the applied feedstock, various models described nitazoxanide adsorption onto tested biochars. In summary, the application of carbonaceous adsorbents in the pelletized form is effective in nitazoxanide adsorption. Full article
(This article belongs to the Special Issue Research on Green Adsorbents)
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20 pages, 5845 KiB  
Article
Nanocrystals of Mangiferin Using Design Expert: Preparation, Characterization, and Pharmacokinetic Evaluation
by Abdur Rehman Sarwar, Furqan Muhammad Iqbal, Muhammad Anjum Jamil and Khizar Abbas
Molecules 2023, 28(15), 5918; https://doi.org/10.3390/molecules28155918 - 7 Aug 2023
Cited by 1 | Viewed by 1275
Abstract
Making nanoscale drug carriers could boost the bioavailability of medications that are slightly water soluble. One of the most promising approaches for enhancing the chemical stability and bioavailability of a variety of therapeutic medicines is liquid nanocrystal technology. This study aimed to prepare [...] Read more.
Making nanoscale drug carriers could boost the bioavailability of medications that are slightly water soluble. One of the most promising approaches for enhancing the chemical stability and bioavailability of a variety of therapeutic medicines is liquid nanocrystal technology. This study aimed to prepare nanocrystals of mangiferin for sustained drug delivery and enhance the pharmacokinetic profile of the drug. The fractional factorial design (FFD) was used via a selection of independent and dependent variables. The selected factors were the concentration of mangiferin (A), hydroxypropyl methyl cellulose (HPMC) (B), pluronic acid (C), tween 80 (D), and the ratio of antisolvent to solvent (E). The selected responses were the particle size, polydispersity index (PDI), zeta potential, and entrapment efficiency. The nanocrystals were further evaluated for mangiferin release, release kinetics, Fourier transforms infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), X-ray diffraction (XRD), particle size, zeta potential, and scanning electron microscopy (SEM). The stability studies of developed nanocrystals were performed for 6 months and pharmacokinetics on albino rabbits. The value of entrapment efficiencies ranged from 23.98% to 86.23%. The percentage release of mangiferin varied from 62.45 to 99.02%. FTIR and DSC studies showed the stability of mangiferin in the nanocrystals. The particle size of the optimized formulation was almost 100 nm and −12 mV the value of the zeta potential. The results of stability studies showed that the nanocrystals of mangiferin were stable for a period of six months. The peak plasma concentration of mangiferin from nanocrystals and suspension of mangiferin were 412 and 367 ng/mL, respectively. The value of AUC0−t of nanocrystals and suspension of mangiferin was 23,567.45 ± 10.876 and 18,976.12 ± 9.765 µg×h/mL, respectively, indicating that the nanocrystals of mangiferin showed greater availability of mangiferin compared to the suspension of the formulation. The developed nanocrystals showed a good release pattern of mangiferin, better stability studies, and enhanced the pharmacokinetics of the drug. Full article
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12 pages, 5713 KiB  
Article
Large-Scale Synthesis of Tunable Fluorescent Carbon Dots Powder for Light-Emitting Diodes and Fingerprint Identification
by Lei Zhao, Dong Zhang, Xin Wang, Yang Li, Zihan Li, Hua Wei, Boxuan Yao, Gongtao Ding and Zifan Wang
Molecules 2023, 28(15), 5917; https://doi.org/10.3390/molecules28155917 - 7 Aug 2023
Cited by 1 | Viewed by 1453
Abstract
The emergence and fast development of carbon dots (CDs) provide an unprecedented opportunity for applications in the field of photoelectricity, but their practicability still suffers from complicated synthesis procedures and the substrate dependence of solid-state fluorescence. In this study, we design a unique [...] Read more.
The emergence and fast development of carbon dots (CDs) provide an unprecedented opportunity for applications in the field of photoelectricity, but their practicability still suffers from complicated synthesis procedures and the substrate dependence of solid-state fluorescence. In this study, we design a unique microwave-assisted solid-phase synthesis route for preparing tunable fluorescent CD powders with yellow, orange, and red fluorescence (Y-CDs, O-CDs, R-CDs) by simply adjusting the mass ratio of reactants, a method which is suitable for the large-scale synthesis of CDs. The Y-/O-/R-CDs were systematically characterized using physics and spectroscopy techniques. Based on the perfect solid-state fluorescence performance of the proposed fluorescent CD powders, the Y-/O-/R-CDs were successfully applied for the construction of multi-color and white light-emitting diode devices at low cost. Furthermore, the Y-CDs displayed much higher yield and luminous efficiency than the O-CDs and R-CDs and were further used for fingerprint identification on the surfaces of glass sheets and tinfoil. In addition, the R-CD aqueous solution fluorescence is sensitive to pH, suggesting its use as a pH indicator for monitoring intracellular pH fluctuations. The proposed series of fluorescent powders composed of CDs may herald a new era in the application of optical components and criminal investigation fields. Full article
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28 pages, 7554 KiB  
Review
Photocatalytic Self-Fenton System of g-C3N4-Based for Degradation of Emerging Contaminants: A Review of Advances and Prospects
by Zhouze Chen, Yujie Yan, Changyu Lu, Xue Lin, Zhijing Fu, Weilong Shi and Feng Guo
Molecules 2023, 28(15), 5916; https://doi.org/10.3390/molecules28155916 - 6 Aug 2023
Cited by 12 | Viewed by 2448
Abstract
The discharge of emerging pollutants in the industrial process poses a severe threat to the ecological environment and human health. Photocatalytic self-Fenton technology combines the advantages of photocatalysis and Fenton oxidation technology through the in situ generation of hydrogen peroxide (H2O [...] Read more.
The discharge of emerging pollutants in the industrial process poses a severe threat to the ecological environment and human health. Photocatalytic self-Fenton technology combines the advantages of photocatalysis and Fenton oxidation technology through the in situ generation of hydrogen peroxide (H2O2) and interaction with iron (Fe) ions to generate a large number of strong reactive oxygen species (ROS) to effectively degrade pollutants in the environment. Graphite carbon nitride (g-C3N4) is considered as the most potential photocatalytic oxygen reduction reaction (ORR) photocatalyst for H2O2 production due to its excellent chemical/thermal stability, unique electronic structure, easy manufacturing, and moderate band gap (2.70 eV). Hence, in this review, we briefly introduce the advantages of the photocatalytic self-Fenton and its degradation mechanisms. In addition, the modification strategy of the g-C3N4-based photocatalytic self-Fenton system and related applications in environmental remediation are fully discussed and summarized in detail. Finally, the prospects and challenges of the g-C3N4-based photocatalytic self-Fenton system are discussed. We believe that this review can promote the construction of novel and efficient photocatalytic self-Fenton systems as well as further application in environmental remediation and other research fields. Full article
(This article belongs to the Special Issue Feature Papers in Photochemistry and Photocatalysis)
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33 pages, 2991 KiB  
Review
Bioactive Metabolites from Terrestrial and Marine Actinomycetes
by Chananan Ngamcharungchit, Nutsuda Chaimusik, Watanalai Panbangred, Jirayut Euanorasetr and Bungonsiri Intra
Molecules 2023, 28(15), 5915; https://doi.org/10.3390/molecules28155915 - 6 Aug 2023
Cited by 8 | Viewed by 6104
Abstract
Actinomycetes inhabit both terrestrial and marine ecosystems and are highly proficient in producing a wide range of natural products with diverse biological functions, including antitumor, immunosuppressive, antimicrobial, and antiviral activities. In this review, we delve into the life cycle, ecology, taxonomy, and classification [...] Read more.
Actinomycetes inhabit both terrestrial and marine ecosystems and are highly proficient in producing a wide range of natural products with diverse biological functions, including antitumor, immunosuppressive, antimicrobial, and antiviral activities. In this review, we delve into the life cycle, ecology, taxonomy, and classification of actinomycetes, as well as their varied bioactive metabolites recently discovered between 2015 and 2023. Additionally, we explore promising strategies to unveil and investigate new bioactive metabolites, encompassing genome mining, activation of silent genes through signal molecules, and co-cultivation approaches. By presenting this comprehensive and up-to-date review, we hope to offer a potential solution to uncover novel bioactive compounds with essential activities. Full article
(This article belongs to the Special Issue Advances in Natural Products and Their Biological Activities)
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34 pages, 16740 KiB  
Article
Computer-Aided Drug Design of Novel Derivatives of 2-Amino-7,9-dihydro-8H-purin-8-one as Potent Pan-Janus JAK3 Inhibitors
by Abdelmoujoud Faris, Ibrahim M. Ibrahim, Omkulthom Al kamaly, Asmaa Saleh and Menana Elhallaoui
Molecules 2023, 28(15), 5914; https://doi.org/10.3390/molecules28155914 - 6 Aug 2023
Cited by 5 | Viewed by 1936
Abstract
Rheumatoid arthritis (RA) remains one of the most prevalent autoimmune diseases worldwide. Janus kinase 3 (JAK3) is an essential enzyme for treating autoimmune diseases, including RA. Molecular modeling techniques play a crucial role in the search for new drugs by reducing time delays. [...] Read more.
Rheumatoid arthritis (RA) remains one of the most prevalent autoimmune diseases worldwide. Janus kinase 3 (JAK3) is an essential enzyme for treating autoimmune diseases, including RA. Molecular modeling techniques play a crucial role in the search for new drugs by reducing time delays. In this study, the 3D-QSAR approach is employed to predict new JAK3 inhibitors. Two robust models, both field-based with R2 = 0.93, R = 0.96, and Q2 = 87, and atom-based with R2 = 0.94, R = 0.97, and Q2 = 86, yielded good results by identifying groups that may readily direct their interaction. A reliable pharmacophore model, DHRRR1, was provided in this work to enable the clear characterization of chemical features, leading to the design of 13 inhibitors with their pIC50 values. The DHRRR1 model yielded a validation result with a ROC value of 0.87. Five promising inhibitors were selected for further study based on an ADMET analysis of their pharmacokinetic properties and covalent docking (CovDock). Compared to the FDA-approved drug tofacitinib, the pharmaceutical features, binding affinity and stability of the inhibitors were analyzed through CovDock, 300 ns molecular dynamics simulations, free energy binding calculations and ADMET predictions. The results show that the inhibitors have strong binding affinity, stability and favorable pharmaceutical properties. The newly predicted molecules, as JAK3 inhibitors for the treatment of RA, are promising candidates for use as drugs. Full article
(This article belongs to the Section Molecular Structure)
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19 pages, 2710 KiB  
Article
Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations
by Naoufal El Hachlafi, Hanae Naceiri Mrabti, Samiah Hamad Al-Mijalli, Mohamed Jeddi, Emad M. Abdallah, Nesrine Benkhaira, Hanine Hadni, Hamza Assaggaf, Ahmed Qasem, Khang Wen Goh, Ammar AL-Farga, Abdelhakim Bouyahya and Kawtar Fikri-Benbrahim
Molecules 2023, 28(15), 5913; https://doi.org/10.3390/molecules28155913 - 6 Aug 2023
Cited by 14 | Viewed by 2291
Abstract
Cedrus atlantica (Endl.) Manetti ex Carriere is an endemic tree possessing valuable health benefits which has been widely used since time immemorial in international traditional pharmacopoeia. The aim of this exploratory investigation is to determine the volatile compounds of C. atlantica essential oils [...] Read more.
Cedrus atlantica (Endl.) Manetti ex Carriere is an endemic tree possessing valuable health benefits which has been widely used since time immemorial in international traditional pharmacopoeia. The aim of this exploratory investigation is to determine the volatile compounds of C. atlantica essential oils (CAEOs) and to examine their in vitro antimicrobial, antioxidant, anti-inflammatory, and dermatoprotective properties. In silico simulations, including molecular docking and pharmacokinetics absorption, distribution, metabolism, excretion, and toxicity (ADMET), and drug-likeness prediction were used to reveal the processes underlying in vitro biological properties. Gas chromatography–mass spectrophotometry (GC-MS) was used for the chemical screening of CAEO. The antioxidant activity of CAEO was investigated using four in vitro complementary techniques, including ABTS and DPPH radicals scavenging activity, ferric reductive power, and inhibition of lipid peroxidation (β-carotene test). Lipoxygenase (5-LOX) inhibition and tyrosinase inhibitory assays were used for testing the anti-inflammatory and dermatoprotective properties. GC-MS analysis indicated that the main components of CAEO are β-himachalene (28.99%), α-himachalene (14.43%), and longifolene (12.2%). An in vitro antimicrobial activity of CAEO was examined against eleven strains of Gram-positive bacteria (three strains), Gram-negative bacteria (four strains), and fungi (four strains). The results demonstrated high antibacterial and antifungal activity against ten of them (>15 mm zone of inhibition) using the disc-diffusion assay. The microdilution test showed that the lowest values of MIC and MBC were recorded with the Gram-positive bacteria in particular, which ranged from 0.0625 to 0.25 % v/v for MIC and from 0.5 to 0.125 % v/v for MBC. The MIC and MFC of the fungal strains ranged from 0.5 to 4.0% (MIC) and 0.5 to 8.0% v/v (MFC). According to the MBC/MIC and MFC/MIC ratios, CAEO has bactericidal and fungicidal activity. The results of the in vitro antioxidant assays revealed that CAEO possesses remarkable antioxidant activity. The inhibitory effects on 5-LOX and tyrosinase enzymes was also significant (p < 0.05). ADMET investigation suggests that the main compounds of CAEO possess favorable pharmacokinetic properties. These findings provide scientific validation of the traditional uses of this plant and suggest its potential application as natural drugs. Full article
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35 pages, 16163 KiB  
Article
Studies of Benzotriazole on and into the Copper Electrodeposited Layer by Cyclic Voltammetry, Time-of-Flight Secondary-Ion Mass Spectrometry, Atomic Force Microscopy, and Surface Enhanced Raman Spectroscopy
by Robert Mroczka and Agnieszka Słodkowska
Molecules 2023, 28(15), 5912; https://doi.org/10.3390/molecules28155912 - 6 Aug 2023
Cited by 1 | Viewed by 1761
Abstract
Benzotriazole (BTA) is an important compound that demonstrates the strongest anticorrosion properties of copper and plays a role as a leveler and an additive to the electroplating bath for control of the roughness and corrosion resistance of the electrodeposited copper layer. In this [...] Read more.
Benzotriazole (BTA) is an important compound that demonstrates the strongest anticorrosion properties of copper and plays a role as a leveler and an additive to the electroplating bath for control of the roughness and corrosion resistance of the electrodeposited copper layer. In this paper, we combined cyclic voltammetry (CV), time-of-flight secondary-ion mass spectrometry (TOF-SIMS), surface enhanced Raman spectroscopy (SERS), and atomic force microscopy (AFM) to study the interaction of BTA with copper surfaces at varied concentrations with and without the presence of chloride ions. We identified the most relevant molecular copper and its complex forms with BTA on the copper electrodeposited layer. BTA is adsorbed and incorporated into the copper surface in monomeric, dimeric, trimeric, tetrameric, and pentameric forms, inhibiting the copper electrodeposition. The addition of chloride ions diminishes the inhibiting properties of BTA. The Cu-BTA-Cl complexes were identified in the forms C12H8N6Cu2Cl and C6H4N3CuCl. Coadsorption of chloride ions and BTA molecules depends on their concentration and applied potential. Chloride ions are replaced by BTA molecules. BTA and chloride ions, depending on their concentration and applied potential, control the copper nucleation processes at the micro- and nanoscales. We compared the abilities and limitations of TOF-SIMS and SERS for studies of the interactions of benzotriazole with copper and chloride ions at the molecular level. Full article
(This article belongs to the Special Issue Recent Progress in Nanomaterials in Electrochemistry)
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20 pages, 8371 KiB  
Article
Investigations of Electronic, Structural, and In Silico Anticancer Potential of Persuasive Phytoestrogenic Isoflavene-Based Mannich Bases
by Sadaf Mutahir, Muhammad Asim Khan, Maryam Mushtaq, Haishan Deng, Ahmed M. Naglah, Abdulrahman A. Almehizia, Mohamed A. Al-Omar, Faris Ibrahim Alrayes, Atef Kalmouch, Shaima A. El-Mowafi and Moamen S. Refat
Molecules 2023, 28(15), 5911; https://doi.org/10.3390/molecules28155911 - 6 Aug 2023
Cited by 4 | Viewed by 1099
Abstract
Isoflavenes have received the greatest research attention among the many groups of phytoestrogens. In this study, various isoflavene-based Mannich bases were selected for their theoretical studies. The purpose of this research was to discover the binding potential of all the designated Mannich bases [...] Read more.
Isoflavenes have received the greatest research attention among the many groups of phytoestrogens. In this study, various isoflavene-based Mannich bases were selected for their theoretical studies. The purpose of this research was to discover the binding potential of all the designated Mannich bases acting as inhibitors against cancerous proteins EGFR, cMet, hTrkA, and HER2 (PDB codes: 5GTY, 3RHK, 6PL2, and 7JXH, respectively). For their virtual screening, DFT calculations and molecular docking studies were undertaken using in silico software. Docking studies predicted that ligands 5 and 15 exhibited the highest docking score by forming hydrogen bonds within the active pocket of protein 6PL2, ligands 1 and 15 both with protein 3RHK, and 7JXH, 12, and 17 with protein 5GTY. Rendering to the trends in polarizability and dipole moment, the energy gap values (0.2175 eV, 0.2106 eV) for the firm conformers of Mannich bases (1 and 4) replicate the increase in bioactivity and chemical reactivity. The energy gap values (0.2214 eV and 0.2172 eV) of benzoxazine-substituted isoflavene-based Mannich bases (9 and 10) reflect the increase in chemical potential due to the most stable conformational arrangements. The energy gap values (0.2188 eV and 0.2181 eV) of isoflavenes with tertiary amine-based Mannich bases (14 and 17) reflect the increase in chemical reactivity and bioactivity due to the most stable conformational arrangements. ADME was also employed to explore the pharmacokinetic properties of targeted moieties. This study revealed that these ligands have a strong potential to be used as drugs for cancer treatment. Full article
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16 pages, 5646 KiB  
Article
Halogen Bonding in Sulphonamide Co-Crystals: X···π Preferred over X···O/N?
by Tobias Heinen, Sarah Merzenich, Angelina Kwill and Vera Vasylyeva
Molecules 2023, 28(15), 5910; https://doi.org/10.3390/molecules28155910 - 6 Aug 2023
Cited by 1 | Viewed by 1250
Abstract
Sulphonamides have been one of the major pharmaceutical compound classes since their introduction in the 1930s. Co-crystallisation of sulphonamides with halogen bonding (XB) might lead to a new class of pharmaceutical-relevant co-crystals. We present the synthesis and structural analysis of seven new co-crystals [...] Read more.
Sulphonamides have been one of the major pharmaceutical compound classes since their introduction in the 1930s. Co-crystallisation of sulphonamides with halogen bonding (XB) might lead to a new class of pharmaceutical-relevant co-crystals. We present the synthesis and structural analysis of seven new co-crystals of simple sulphonamides N-methylbenzenesulphonamide (NMBSA), N-phenylmethanesulphonamide (NPMSA), and N-phenylbenzenesulphonamide (BSA), as well as of an anti-diabetic agent Chlorpropamide (CPA), with the model XB-donors 1,4-diiodotetrafluorobenzene (14DITFB), 1,4-dibromotetrafluorobenzene (14DBTFB), and 1,2-diiodotetrafluorobenzene (12DITFB). In the reported co-crystals, X···O/N bonds do not represent the most common intermolecular interaction. Against our rational design expectations and the results of our statistical CSD analysis, the normally less often present X···π interaction dominates the crystal packing. Furthermore, the general interaction pattern in model sulphonamides and the CPA multicomponent crystals differ, mainly due to strong hydrogen bonds blocking possible interaction sites. Full article
(This article belongs to the Special Issue Covalent and Noncovalent Interactions in Crystal Chemistry II)
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23 pages, 7731 KiB  
Article
Herbicide and Cytogenotoxic Activity of Inclusion Complexes of Psidium gaudichaudianum Leaf Essential Oil and β-Caryophyllene on 2-Hydroxypropyl-β-cyclodextrin
by Luiza Alves Mendes, Loren Cristina Vasconcelos, Milene Miranda Praça Fontes, Geisiele Silva Martins, Aline dos Santos Bergamin, Matheus Alves Silva, Rafael Resende Assis Silva, Taíla Veloso de Oliveira, Victor Gomes Lauriano Souza, Marcia Flores da Silva Ferreira, Róbson Ricardo Teixeira and Renata Pereira Lopes
Molecules 2023, 28(15), 5909; https://doi.org/10.3390/molecules28155909 - 6 Aug 2023
Cited by 2 | Viewed by 1106
Abstract
The present investigation aimed to develop inclusion complexes (ICs) from Psidium gaudichaudianum (GAU) essential oil (EO) and its major compound β-caryophyllene (β-CAR), and to evaluate their herbicidal (against Lolium multiflorum and Bidens pilosa) and cytogenotoxic (on Lactuca sativa) [...] Read more.
The present investigation aimed to develop inclusion complexes (ICs) from Psidium gaudichaudianum (GAU) essential oil (EO) and its major compound β-caryophyllene (β-CAR), and to evaluate their herbicidal (against Lolium multiflorum and Bidens pilosa) and cytogenotoxic (on Lactuca sativa) activities. The ICs were obtained using 2-hydroxypropyl-β-cyclodextrin (HPβCD) and they were prepared to avoid or reduce the volatility and degradation of GAU EO and β-CAR. The ICs obtained showed a complexation efficiency of 91.5 and 83.9% for GAU EO and β-CAR, respectively. The IC of GAU EO at a concentration of 3000 µg mL−1 displayed a significant effect against weed species B. pilosa and L. multiflorum. However, the β-CAR IC at a concentration of 3000 µg mL−1 was effective only on L. multiflorum. In addition, the cytogenotoxic activity evaluation revealed that there was a reduction in the mitotic index and an increase in chromosomal abnormalities. The produced ICs were able to protect the EO and β-CAR from volatility and degradation, with a high thermal stability, and they also enabled the solubilization of the EO and β-CAR in water without the addition of an organic solvent. Therefore, it is possible to indicate the obtained products as potential candidates for commercial exploration since the ICs allow the complexed EO to exhibit a more stable chemical constitution than pure EO under storage conditions. Full article
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10 pages, 1162 KiB  
Communication
Copper (II) Ions Induced Self-Disproportionation of Enantiomers in Capillary Electrophoresis for the Quantification of Atenolol Enantiomers
by Shaoqiang Hu
Molecules 2023, 28(15), 5908; https://doi.org/10.3390/molecules28155908 - 6 Aug 2023
Cited by 2 | Viewed by 991
Abstract
Despite the fact that the self-disproportionation of enantiomers (SDE) has been found for several decades and has been widely used in crystallization, sublimation and chromatography for the purification or separation of nonracemic compounds, the phenomenon of SDE in capillary electrophoresis (CE) has never [...] Read more.
Despite the fact that the self-disproportionation of enantiomers (SDE) has been found for several decades and has been widely used in crystallization, sublimation and chromatography for the purification or separation of nonracemic compounds, the phenomenon of SDE in capillary electrophoresis (CE) has never been reported up to now. Here, a new approach to separate enantiomers in CE based on SDE was demonstrated by introducing copper (II) ions into the separation media. The enantiomers of atenolol interact with copper ions to produce positively charged complexes with different electrophoretic mobilities from the single molecules. The dynamic equilibrium between homo- or heterochiral complexes (associates) and single molecules of atenolol enantiomers supports the manifestation of SDE. Different mobilities of the single molecules and associates, and different distribution of two enantiomers between the single molecules and associates caused by their different concentrations, produce a net difference in electrodriven migration velocities of the two enantiomers. The relative movement of two enantiomers causes a zone depleted in one enantiomer at the rear end of sample segment, giving a trapezoidal CE curve with a step at the end. Quantification of enantiomers is achieved according to the step height. The analysis does not rely on the use of enantiomerically pure chiral selector and the result agrees with that obtained by conventional chiral CE using a chiral selector. Full article
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20 pages, 3202 KiB  
Article
Identification and Quantitation of the Bioactive Components in Wasted Aralia elata Leaves Extract with Endothelial Protective Activity
by Dan Gao, Chong-Woon Cho, Zemin Yang, Xiwen Li and Jong-Seong Kang
Molecules 2023, 28(15), 5907; https://doi.org/10.3390/molecules28155907 - 6 Aug 2023
Cited by 1 | Viewed by 1434
Abstract
Aralia elata, a renowned medicinal plant with a rich history in traditional medicine, has gained attention for its potential therapeutic applications. However, the leaves of this plant have been largely overlooked and discarded due to limited knowledge of their biological activity and [...] Read more.
Aralia elata, a renowned medicinal plant with a rich history in traditional medicine, has gained attention for its potential therapeutic applications. However, the leaves of this plant have been largely overlooked and discarded due to limited knowledge of their biological activity and chemical composition. To bridge this gap, a comprehensive study was conducted to explore the therapeutic potential of the 70% ethanol extract derived from Aralia elata leaves (LAE) for the treatment of cardiovascular disease (CVD). Initially, the cytotoxic effects of LAE on human umbilical vein endothelial cells (HUVECs) were assessed, revealing no toxicity within concentrations up to 5 μg/mL. This suggests that LAE could serve as a safe raw material for the development of health supplements and drugs aimed at promoting cardiovascular well-being. Furthermore, the study found that LAE extract demonstrated anti-inflammatory properties in HUVECs by modulating the PI3K/Akt and MAPK signaling pathways. These findings are particularly significant as inflammation plays a crucial role in the progression of CVD. Moreover, LAE extract exhibited the ability to suppress the expression of adhesion molecules VCAM-1 and ICAM-1, which are pivotal in leukocyte migration to inflamed blood vessels observed in various pathological conditions. In conjunction with the investigation on therapeutic potential, the study also established an optimal HPLC–PDA–ESI–MS/MS method to identify and confirm the chemical constituents present in 24 samples collected from distinct regions in South Korea. Tentative identification revealed the presence of 14 saponins and nine phenolic compounds, while further analysis using PCA and PLS-DA allowed for the differentiation of samples based on their geographical origins. Notably, specific compounds such as chlorogenic acid, isochlorogenic acid A, and quercitrin emerged as marker compounds responsible for distinguishing samples from different regions. Overall, by unraveling its endothelial protective activity and identifying key chemical constituents, this research not only offers valuable insights for the development of novel treatments but also underscores the importance of utilizing and preserving natural resources efficiently. Full article
(This article belongs to the Special Issue Biological Activities of Traditional Medicinal Plants)
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10 pages, 1630 KiB  
Communication
Russian Doll-like 3d–4f Cluster Wheels with Slow Relaxation of Magnetization
by Lan Liu, Panpan Yang, Zhihui Qiu, Kai Wang, Dongcheng Liu, Yuning Liang, Huancheng Hu, Huahong Zou, Fupei Liang and Zilu Chen
Molecules 2023, 28(15), 5906; https://doi.org/10.3390/molecules28155906 - 6 Aug 2023
Viewed by 1158
Abstract
The solvothermal reactions of LnCl3·6H2O and MCl2·6H2O (M = Co, Ni) with 2,2′-diphenol (H2L1) and 5,7-dichloro-8-hydroxyquinoline (HL2) gave three 3d–4f heterometallic wheel-like nano-clusters [Ln7M6(L1 [...] Read more.
The solvothermal reactions of LnCl3·6H2O and MCl2·6H2O (M = Co, Ni) with 2,2′-diphenol (H2L1) and 5,7-dichloro-8-hydroxyquinoline (HL2) gave three 3d–4f heterometallic wheel-like nano-clusters [Ln7M6(L1)6(L2)6(µ3-OH)6(OCH3)6Cl(CH3CN)6]Cl2·xH2O (Ln = Dy, M = Co, x = 3 for 1; Ln = Dy, M = Ni, x = 0 for 2; Ln = Tb, M = Ni, x = 0 for 3) with similar cluster structure. The innermost Ln(III) ion is encapsulated in a planar Ln6 ring which is further embedded in a chair-conformation M6 ring, constructing a Russian doll-like 3d–4f cluster wheel Ln(III)⸦Ln6⸦M6. 2 and 3 show obvious slow magnetic relaxation behavior with negligible opening of the magnetic hysteresis loop. Such a Russian doll-like 3d–4f cluster wheel with the lanthanide disc isolated by transition metallo-ring is rarely reported. Full article
(This article belongs to the Special Issue Recent Advances in Coordination Chemistry of Metal Complexes)
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31 pages, 7359 KiB  
Review
Exploring Nanocarriers as Treatment Modalities for Skin Cancer
by Mohammad Adnan, Md. Habban Akhter, Obaid Afzal, Abdulmalik S. A. Altamimi, Irfan Ahmad, Manal A. Alossaimi, Mariusz Jaremko, Abdul-Hamid Emwas, Tanweer Haider and Md. Faheem Haider
Molecules 2023, 28(15), 5905; https://doi.org/10.3390/molecules28155905 - 5 Aug 2023
Cited by 10 | Viewed by 3594
Abstract
Cancer is a progressive disease of multi-factorial origin that has risen worldwide, probably due to changes in lifestyle, food intake, and environmental changes as some of the reasons. Skin cancer can be classified into melanomas from melanocytes and nonmelanoma skin cancer (NMSC) from [...] Read more.
Cancer is a progressive disease of multi-factorial origin that has risen worldwide, probably due to changes in lifestyle, food intake, and environmental changes as some of the reasons. Skin cancer can be classified into melanomas from melanocytes and nonmelanoma skin cancer (NMSC) from the epidermally-derived cell. Together it constitutes about 95% of skin cancer. Basal cell carcinoma (BCC) and cutaneous squamous cell carcinoma (CSCC) are creditworthy of 99% of NMSC due to the limited accessibility of conventional formulations in skin cancer cells of having multiple obstacles in treatment reply to this therapeutic regime. Despite this, it often encounters erratic bioavailability and absorption to the target. Nanoparticles developed through nanotechnology platforms could be the better topical skin cancer therapy option. To improve the topical delivery, the nano-sized delivery system is appropriate as it fuses with the cutaneous layer and fluidized membrane; thus, the deeper penetration of therapeutics could be possible to reach the target spot. This review briefly outlooks the various nanoparticle preparations, i.e., liposomes, niosomes, ethosomes, transferosomes, transethosomes, nanoemulsions, and nanoparticles technologies tested into skin cancer and impede their progress tend to concentrate in the skin layers. Nanocarriers have proved that they can considerably boost medication bioavailability, lowering the frequency of dosage and reducing the toxicity associated with high doses of the medication. Full article
(This article belongs to the Special Issue Nanoparticle-Based Drug Delivery Systems)
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31 pages, 1723 KiB  
Review
Tectorigenin: A Review of Its Sources, Pharmacology, Toxicity, and Pharmacokinetics
by Juan Rong, Fei Fu, Chenxia Han, Yaling Wu, Qing Xia and Dan Du
Molecules 2023, 28(15), 5904; https://doi.org/10.3390/molecules28155904 - 5 Aug 2023
Cited by 6 | Viewed by 2741
Abstract
Tectorigenin is a well-known natural flavonoid aglycone and an active component that exists in numerous plants. Growing evidence suggests that tectorigenin has multiple pharmacological effects, such as anticancer, antidiabetic, hepatoprotective, anti-inflammatory, antioxidative, antimicrobial, cardioprotective, and neuroprotective. These pharmacological properties provide the basis for [...] Read more.
Tectorigenin is a well-known natural flavonoid aglycone and an active component that exists in numerous plants. Growing evidence suggests that tectorigenin has multiple pharmacological effects, such as anticancer, antidiabetic, hepatoprotective, anti-inflammatory, antioxidative, antimicrobial, cardioprotective, and neuroprotective. These pharmacological properties provide the basis for the treatment of many kinds of illnesses, including several types of cancer, diabetes, hepatic fibrosis, osteoarthritis, Alzheimer’s disease, etc. The purpose of this paper is to provide a comprehensive summary and review of the sources, extraction and synthesis, pharmacological effects, toxicity, pharmacokinetics, and delivery strategy aspects of tectorigenin. Tectorigenin may exert certain cytotoxicity, which is related to the administration time and concentration. Pharmacokinetic studies have demonstrated that the main metabolic pathways in rats for tectorigenin are glucuronidation, sulfation, demethylation and methoxylation, but that it exhibits poor bioavailability. From our perspective, further research on tectorigenin should cover: exploring the pharmacological targets and mechanisms of action; finding an appropriate concentration to balance pharmacological effects and toxicity; attempting diversified delivery strategies to improve the bioavailability; and structural modification to obtain tectorigenin derivatives with higher pharmacological activity. Full article
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