Molecules

18 pages, 15321 KiB

Open AccessArticle

Extraction Optimization of Astragaloside IV by Response Surface Methodology and Evaluation of Its Stability during Sterilization and Storage

by Lin Xu, Kongjiong Wei, Jiaolong Jiang and Lianfu Zhang

Molecules 2021, 26(8), 2400; https://doi.org/10.3390/molecules26082400 - 20 Apr 2021

Cited by 12 | Viewed by 2656

Abstract

Radix Astragali is referred to as a variety of food-medicine herb, and it is commonly applied as Traditional Chinese Medicine (TCM). However, it is extremely difficult to extract its bio-active compounds (astragaloside IV) and apply it in food processing efficiently, which restricts its [...] Read more.

Radix Astragali is referred to as a variety of food-medicine herb, and it is commonly applied as Traditional Chinese Medicine (TCM). However, it is extremely difficult to extract its bio-active compounds (astragaloside IV) and apply it in food processing efficiently, which restricts its practical applications. In this study, the conditions required for the extraction of astragaloside IV were optimized by following the response surface methodology. More specifically, ammonia with a concentration of 24% was used as an extracting solvent, the solid–liquid ratio was 1:10 (w:v); the Radix Astragali was soaked at 25 °C for 120 min in advance and then stirred at 25 °C for 52 min (150 rpm) to extract astragaloside IV. This method promoted the transformation of other astragalosides into astragaloside IV and replaced the traditional approach for extraction, the solvent reflux extraction method. The yield of astragaloside IV reached the range of 2.621 ± 0.019 mg/g. In addition, the stability of astragaloside IV was evaluated by detecting its retention rate during sterilization and 60-day storage. As suggested by the results, the astragaloside IV in acidic, low-acidic, and neutral solutions was maintained above 90% after sterilization (95 °C and 60 min) but below 60% in an alkaline solution. High temperature and short-term sterilization approach is more appropriate for astragaloside IV in an alkaline solution. It was also found out that the astragaloside IV obtained using our method was maintained over 90% when stored at room temperature (25 °C), and there was no significant difference observed to low temperature (4 °C) in solutions regardless of acidity. Full article

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12 pages, 5124 KiB

Open AccessArticle

The Interaction of Human Glutathione Transferase GSTA1-1 with Reactive Dyes

by Mohammed Hamed Alqarni, Ahmed Ibrahim Foudah, Magdy Mohamed Muharram and Nikolaos E. Labrou

Molecules 2021, 26(8), 2399; https://doi.org/10.3390/molecules26082399 - 20 Apr 2021

Cited by 5 | Viewed by 2675

Abstract

Human glutathione transferase A1-1 (hGSTA1-1) contributes to developing resistance to anticancer drugs and, therefore, is promising in terms of drug-design targets for coping with this phenomenon. In the present study, the interaction of anthraquinone and diazo dichlorotriazine dyes (DCTD) with hGSTA1-1 was investigated. [...] Read more.

Human glutathione transferase A1-1 (hGSTA1-1) contributes to developing resistance to anticancer drugs and, therefore, is promising in terms of drug-design targets for coping with this phenomenon. In the present study, the interaction of anthraquinone and diazo dichlorotriazine dyes (DCTD) with hGSTA1-1 was investigated. The anthraquinone dye Procion blue MX-R (PBMX-R) appeared to interact with higher affinity and was selected for further study. The enzyme was specifically and irreversibly inactivated by PBMX-R, following a biphasic pseudo-first-order saturation kinetics, with approximately 1 mol of inhibitor per mol of the dimeric enzyme being incorporated. Molecular modeling and protein chemistry data suggested that the modified residue is the Cys112, which is located at the entrance of the solvent channel at the subunits interface. The results suggest that negative cooperativity exists upon PBMX-R binding, indicating a structural communication between the two subunits. Kinetic inhibition analysis showed that the dye is a competitive inhibitor towards glutathione (GSH) and mixed-type inhibitor towards 1-chloro-2,4-dinitrobenzene (CDNB). The present study results suggest that PBMX-R is a useful probe suitable for assessing by kinetic means the drugability of the enzyme in future drug-design efforts. Full article

(This article belongs to the Special Issue Study on Enzyme Kinetics for Biochemistry)

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18 pages, 2128 KiB

Open AccessArticle

Serotonergic Neurotransmission System Modulator, Vortioxetine, and Dopaminergic D₂/D₃ Receptor Agonist, Ropinirole, Attenuate Fibromyalgia-Like Symptoms in Mice

by Kinga Sałat and Anna Furgała-Wojas

Molecules 2021, 26(8), 2398; https://doi.org/10.3390/molecules26082398 - 20 Apr 2021

Cited by 11 | Viewed by 3838

Abstract

Fibromyalgia is a disease characterized by lowered pain threshold, mood disorders, and decreased muscular strength. It results from a complex dysfunction of the nervous system and due to unknown etiology, its diagnosis, treatment, and prevention are a serious challenge for contemporary medicine. Impaired [...] Read more.

Fibromyalgia is a disease characterized by lowered pain threshold, mood disorders, and decreased muscular strength. It results from a complex dysfunction of the nervous system and due to unknown etiology, its diagnosis, treatment, and prevention are a serious challenge for contemporary medicine. Impaired serotonergic and dopaminergic neurotransmission are regarded as key factors contributing to fibromyalgia. The present research assessed the effect of serotonergic and dopaminergic system modulators (vortioxetine and ropinirole, respectively) on the pain threshold, depressive-like behavior, anxiety, and motor functions of mice with fibromyalgia-like symptoms induced by subcutaneous reserpine (0.25 mg/kg). By depleting serotonin and dopamine in the mouse brain, reserpine induced symptoms of human fibromyalgia. Intraperitoneal administration of vortioxetine and ropinirole at the dose of 10 mg/kg alleviated tactile allodynia. At 5 and 10 mg/kg ropinirole showed antidepressant-like properties, while vortioxetine had anxiolytic-like properties. None of these drugs influenced muscle strength but reserpine reduced locomotor activity of mice. Concluding, in the mouse model of fibromyalgia vortioxetine and ropinirole markedly reduced pain. These drugs affected emotional processes of mice in a distinct manner. Hence, these two repurposed drugs should be considered as potential drug candidates for fibromyalgia. The selection of a specific drug should depend on patient’s key symptoms. Full article

(This article belongs to the Special Issue Neurotransmitter-Related Molecular Modeling Studies)

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16 pages, 3937 KiB

Open AccessArticle

Proteomic and Bioinformatic Investigation of Altered Pathways in Neuroglobin-Deficient Breast Cancer Cells

by Michele Costanzo, Marco Fiocchetti, Paolo Ascenzi, Maria Marino, Marianna Caterino and Margherita Ruoppolo

Molecules 2021, 26(8), 2397; https://doi.org/10.3390/molecules26082397 - 20 Apr 2021

Cited by 21 | Viewed by 2997

Abstract

Neuroglobin (NGB) is a myoglobin-like monomeric globin that is involved in several processes, displaying a pivotal redox-dependent protective role in neuronal and extra-neuronal cells. NGB remarkably exerts its function upon upregulation by NGB inducers, such as 17β-estradiol (E2) and H₂O₂ [...] Read more.

Neuroglobin (NGB) is a myoglobin-like monomeric globin that is involved in several processes, displaying a pivotal redox-dependent protective role in neuronal and extra-neuronal cells. NGB remarkably exerts its function upon upregulation by NGB inducers, such as 17β-estradiol (E2) and H₂O₂. However, the molecular bases of NGB’s functions remain undefined, mainly in non-neuronal cancer cells. Human MCF-7 breast cancer cells with a knocked-out (KO) NGB gene obtained using CRISPR/Cas9 technology were analyzed using shotgun label-free quantitative proteomics in comparison with control cells. The differential proteomics experiments were also performed after treatment with E2, H₂O₂, and E2 + H₂O₂. All the runs acquired using liquid chromatography–tandem mass spectrometry were elaborated within the same MaxQuant analysis, leading to the quantification of 1872 proteins in the global proteomic dataset. Then, a differentially regulated protein dataset was obtained for each specific treatment. After the proteomic study, multiple bioinformatics analyses were performed to highlight unbalanced pathways and processes. Here, we report the proteomic and bioinformatic investigations concerning the effects on cellular processes of NGB deficiency and cell treatments. Globally, the main processes that were affected were related to the response to stress, cytoskeleton dynamics, apoptosis, and mitochondria-driven pathways. Full article

(This article belongs to the Special Issue Label-Free Proteome Profiling)

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26 pages, 33199 KiB

Open AccessArticle

Physicochemical and Adsorption Characteristics of Divinylbenzene-co-Triethoxyvinylsilane Microspheres as Materials for the Removal of Organic Compounds

by Alicja Bosacka, Małgorzata Zienkiewicz-Strzalka, Małgorzata Wasilewska, Anna Derylo-Marczewska and Beata Podkościelna

Molecules 2021, 26(8), 2396; https://doi.org/10.3390/molecules26082396 - 20 Apr 2021

Cited by 11 | Viewed by 2784

Abstract

In this work, organic-inorganic materials with spherical shape consisting of divinylbenzene (DVB) and triethoxyvinylsilane (TEVS) were synthesized and investigated by different complementary techniques. The obtained microspheres may be applied as sorbent systems for the purification of organic compounds from water. The hybrid microspheres [...] Read more.

In this work, organic-inorganic materials with spherical shape consisting of divinylbenzene (DVB) and triethoxyvinylsilane (TEVS) were synthesized and investigated by different complementary techniques. The obtained microspheres may be applied as sorbent systems for the purification of organic compounds from water. The hybrid microspheres combine the properties of the constituents depending on the morphologies and interfacial bonding. In this work, the influence of the molar ratio composition of crosslinked monomer (DVB) and silane coupling agent (TEVS) (DVB:TEVS molar ratios: 1:2, 1:1 and 2:1) on the morphology and quality of organic-inorganic materials have been examined. The materials were analysed using small angle X-ray scattering (SAXS) analysis, low-temperature nitrogen sorption, scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) to provide information on their structural and surface properties. Moreover, thermal analysis was performed to characterize the thermal stability of the studied materials and the adsorbent-adsorbate interactions, while adsorption kinetic studies proved the utility of the synthesized adsorbents for water and wastewater treatment. Full article

(This article belongs to the Special Issue 25th Anniversary of Molecules—Recent Advances in Applied Chemistry)

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15 pages, 10003 KiB

Open AccessArticle

Study on the Correlation between the Protein Profile of Lupin Milk and Its Cheese Production Compared with Cow’s Milk

by Nadia Al-Saedi, Manjree Agarwal, Shahidul Islam and Yong-Lin Ren

Molecules 2021, 26(8), 2395; https://doi.org/10.3390/molecules26082395 - 20 Apr 2021

Cited by 4 | Viewed by 3272

Abstract

Australian sweet lupin, the largest legume crop grown in Western Australia, is receiving global attention from the producers of new foods. To understand the effect of protein on cheese yield, lupin milk proteins were separated from the first, second, and third filtrations by [...] Read more.

Australian sweet lupin, the largest legume crop grown in Western Australia, is receiving global attention from the producers of new foods. To understand the effect of protein on cheese yield, lupin milk proteins were separated from the first, second, and third filtrations by cheesecloths. However, proteins from the first and second were analyzed using two-dimensional polyacrylamide gel electrophoresis; then, the isolated proteins associated with cheese production were identified. The research also focused on identifying the optimal method of cheese production based on the coagulation process, temperature, yield, and sensory evaluation. Lupin curds from the two cultivars, Mandelup and PBA Jurien, were produced using vinegar, lemon juice, starter culture, vegetable rennet enzyme as coagulant, as well as curd generated using starter culture and vegetable rennet enzyme. Cow’s milk was used as a control. The results indicated that first-time filtration produced better extraction and higher yield of lupin proteins and cheese than the second filtration. A sensory analysis indicated that lupin cheese produced from PBA Jurien lupin milk using vinegar, 7.80% expressed as acetic acid, and ground in 45 °C water, was the most acceptable. The cheeses were examined for their protein, carbohydrates, fat, ash, and moisture contents. The concentration of protein was approximately 27.3% and 20.6%, respectively, in the cheese from PBA Jurien and Mandelup. These results suggest that lupin milk can adequately supply the proteins needed in human diets and, thus, could be used in the production of many existing products that require animal milk as an input. Full article

(This article belongs to the Section Food Chemistry)

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10 pages, 8412 KiB

Open AccessArticle

Statistics of the Popularity of Chemical Compounds in Relation to the Non-Target Analysis

by Boris L. Milman and Inna K. Zhurkovich

Molecules 2021, 26(8), 2394; https://doi.org/10.3390/molecules26082394 - 20 Apr 2021

Cited by 5 | Viewed by 2675

Abstract

The idea of popularity/abundance of chemical compounds is widely used in non-target chemical analysis involving environmental studies. To have a clear quantitative basis for this idea, frequency distributions of chemical compounds over indicators of their popularity/abundance are obtained and discussed. Popularity indicators are [...] Read more.

The idea of popularity/abundance of chemical compounds is widely used in non-target chemical analysis involving environmental studies. To have a clear quantitative basis for this idea, frequency distributions of chemical compounds over indicators of their popularity/abundance are obtained and discussed. Popularity indicators are the number of information sources, the number of chemical vendors, counts of data records, and other variables assessed from two large databases, namely ChemSpider and PubChem. Distributions are approximated by power functions, special cases of Zipf distributions, which are characteristic of the results of human/social activity. Relatively small group of the most popular compounds has been denoted, conventionally accounting for a few percent (several million) of compounds. These compounds are most often explored in scientific research and are practically used. Accordingly, popular compounds have been taken into account as first analyte candidates for identification in non-target analysis. Full article

(This article belongs to the Special Issue Planet Contamination with Chemical Compounds)

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10 pages, 4256 KiB

Open AccessArticle

Au(100) as a Template for Pentacene Monolayer

by Artur Trembułowicz, Agata Sabik and Miłosz Grodzicki

Molecules 2021, 26(8), 2393; https://doi.org/10.3390/molecules26082393 - 20 Apr 2021

Cited by 4 | Viewed by 3269

Abstract

The surface of quasi-hexagonal reconstructed Au(100) is used as the template for monolayer pentacene (PEN) self-assembly. The system is characterized by means of scanning tunneling microscopy at room temperature and under an ultra-high vacuum. A new modulated pattern of molecules with long molecular [...] Read more.

The surface of quasi-hexagonal reconstructed Au(100) is used as the template for monolayer pentacene (PEN) self-assembly. The system is characterized by means of scanning tunneling microscopy at room temperature and under an ultra-high vacuum. A new modulated pattern of molecules with long molecular axes (MA) arranged along hex stripes is found. The characteristic features of the hex reconstruction are preserved herein. The assembly with MA across the hex rows leads to an unmodulated structure, where the molecular layer does not recreate the buckled hex phase. The presence of the molecules partly lifts the reconstruction—i.e., the gold hex phase is transformed into a

(1 \times 1)

phase. The arrangement of PEN on the gold

(1 \times 1)

structure is the same as that of the surrounding molecular domain on the reconstructed surface. The apparent height difference between phases allows for the distinction of the state of the underlying gold surface. Full article

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22 pages, 1721 KiB

Open AccessReview

Treatment of Wastewaters with Zirconium Phosphate Based Materials: A Review on Efficient Systems for the Removal of Heavy Metal and Dye Water Pollutants

by Monica Pica

Molecules 2021, 26(8), 2392; https://doi.org/10.3390/molecules26082392 - 20 Apr 2021

Cited by 33 | Viewed by 4805

Abstract

Layered zirconium phosphate (ZrP) is a versatile material with phosphate (POH ) groups able to exchange inorganic and organic cations or to intercalate basic molecules. The present review deals with the use of this material as a sorbent for heavy metal cations or [...] Read more.

Layered zirconium phosphate (ZrP) is a versatile material with phosphate (POH ) groups able to exchange inorganic and organic cations or to intercalate basic molecules. The present review deals with the use of this material as a sorbent for heavy metal cations or dye molecules in wastewater treatments. The possibility to combine ZrP with polymers or other inorganic materials, in order to have suitable systems for real and large scale applications, was investigated, as well as the combination with photocatalytic materials to obtain hetrogeneous photocatalysts for the capture and photodegradation of organic dye molecules. Full article

(This article belongs to the Special Issue Innovative Materials and Methods for the Removal of Pollutants from the Environment)

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18 pages, 388 KiB

Open AccessReview

Chondroprotection and Molecular Mechanism of Action of Phytonutraceuticals on Osteoarthritis

by Stanislav Sukhikh, Svetlana Noskova, Svetlana Ivanova, Elena Ulrikh, Alexsander Izgaryshev and Olga Babich

Molecules 2021, 26(8), 2391; https://doi.org/10.3390/molecules26082391 - 20 Apr 2021

Cited by 20 | Viewed by 3761

Abstract

Osteoarthritis (OA) is a degenerative joint disease and an important cause of incapacitation. There is a lack of drugs and effective treatments that stop or slow the OA progression. Modern pharmacological treatments, such as analgesics, have analgesic effects but do not affect the [...] Read more.

Osteoarthritis (OA) is a degenerative joint disease and an important cause of incapacitation. There is a lack of drugs and effective treatments that stop or slow the OA progression. Modern pharmacological treatments, such as analgesics, have analgesic effects but do not affect the course of OA. Long-term use of these drugs can lead to serious side effects. Given the OA nature, it is likely that lifelong treatment will be required to stop or slow its progression. Therefore, there is an urgent need for disease-modifying OA treatments that are also safe for clinical use over long periods. Phytonutraceuticals are herbal products that provide a therapeutic effect, including disease prevention, which not only have favorable safety characteristics but may have an alleviating effect on the OA and its symptoms. An estimated 47% of OA patients use alternative drugs, including phytonutraceuticals. The review studies the efficacy and action mechanism of widely used phytonutraceuticals, analyzes the available experimental and clinical data on the effect of some phytonutraceuticals (phytoflavonoids, polyphenols, and bioflavonoids) on OA, and examines the known molecular effect and the possibility of their use for chondroprotection. Full article

(This article belongs to the Special Issue Biological Activity and Pharmacological Application of Natural Substances in the Treatment and Prevention of Autoimmune Diseases and Infections)

9 pages, 2431 KiB

Open AccessArticle

Synthesis and Spectrophotometric Analysis of Microcapsules Containing Immortelle Essential Oil

by Iva Brlek, Anja Ludaš and Ana Sutlović

Molecules 2021, 26(8), 2390; https://doi.org/10.3390/molecules26082390 - 20 Apr 2021

Cited by 6 | Viewed by 3111

Abstract

In this study, microcapsules were prepared by solvent evaporation technique using ethyl cellulose component as wall and essential oil as core material. The synthesis of microcapsules was carried out using different oil masses. The analysis of the microcapsules was carried out using field [...] Read more.

In this study, microcapsules were prepared by solvent evaporation technique using ethyl cellulose component as wall and essential oil as core material. The synthesis of microcapsules was carried out using different oil masses. The analysis of the microcapsules was carried out using field emission scanning electron microscope (FE-SEM) and UV spectrophotometric analysis using absorption spectrophotometer. The obtained results confirm the regular spherical shape and size of the synthesized microcapsules. The qualitative and quantitative spectrophotometric analysis of the microencapsulated immortelle oil was measured at the wavelength of 265 nm. The calibration diagram was used to calculate the unknown concentrations of the microencapsulated oil. The obtained results confirm the application of the presented method as relevant for the possible determination of microencapsulated oil on textile materials. Full article

(This article belongs to the Special Issue Chemical Modification of Textiles and Fibrous Polymers)

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18 pages, 3867 KiB

Open AccessArticle

Analgesic and Anticancer Activity of Benzoxazole Clubbed 2-Pyrrolidinones as Novel Inhibitors of Monoacylglycerol Lipase

by Obaid Afzal, Abdulmalik Saleh Alfawaz Altamimi, Mir Mohammad Shahroz, Hemant Kumar Sharma, Yassine Riadi and Md Quamrul Hassan

Molecules 2021, 26(8), 2389; https://doi.org/10.3390/molecules26082389 - 20 Apr 2021

Cited by 11 | Viewed by 3029

Abstract

Ten benzoxazole clubbed 2-pyrrolidinones (11–20) as human monoacylglycerol lipase inhibitors were designed on the criteria fulfilling the structural requirements and on the basis of previously reported inhibitors. The designed, synthesized, and characterized compounds (11–20) were [...] Read more.

Ten benzoxazole clubbed 2-pyrrolidinones (11–20) as human monoacylglycerol lipase inhibitors were designed on the criteria fulfilling the structural requirements and on the basis of previously reported inhibitors. The designed, synthesized, and characterized compounds (11–20) were screened against monoacylglycerol lipase (MAGL) in order to find potential inhibitors. Compounds 19 (4-NO₂ derivative) and 20 (4-SO₂NH₂ derivative), with an IC₅₀ value of 8.4 and 7.6 nM, were found most active, respectively. Both of them showed micromolar potency (IC₅₀ value above 50 µM) against a close analogue, fatty acid amide hydrolase (FAAH), therefore considered as selective inhibitors of MAGL. Molecular docking studies of compounds 19 and 20 revealed that carbonyl of 2-pyrrolidinone moiety sited at the oxyanion hole of catalytic site of the enzyme stabilized with three hydrogen bonds (~2 Å) with Ala51, Met123, and Ser122, the amino acid residues responsible for the catalytic function of the enzyme. Remarkably, the physiochemical and pharmacokinetic properties of compounds 19 and 20, computed by QikProp, were found to be in the qualifying range as per the proposed guideline for good orally bioactive CNS drugs. In formalin-induced nociception test, compound 20 reduced the pain response in acute and late stages in a dose-dependent manner. They significantly demonstrated the reduction in pain response, having better potency than the positive control gabapentin (GBP), at 30 mg/kg dose. Compounds 19 and 20 were submitted to NCI, USA, for anticancer activity screening. Compounds 19 (NSC: 778839) and 20 (NSC: 778842) were found to have good anticancer activity on SNB-75 cell line of CNS cancer, exhibiting 35.49 and 31.88% growth inhibition (% GI), respectively. Full article

(This article belongs to the Special Issue Novel Antinociceptive Agent against Persistent Pain)

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17 pages, 7783 KiB

Open AccessFeature PaperArticle

High-Temperature Oxidation Resistance of PDC Coatings in Synthetic Air and Water Vapor Atmospheres

by Milan Parchovianský, Ivana Parchovianská, Peter Švančárek, David Medveď, Mateus Lenz-Leite, Günter Motz and Dušan Galusek

Molecules 2021, 26(8), 2388; https://doi.org/10.3390/molecules26082388 - 20 Apr 2021

Cited by 9 | Viewed by 2817

Abstract

This work is aimed at the development and investigation of the oxidation behavior of ferritic stainless-steel grade AISI 441 and polymer-derived ceramic (PDC) protective coatings. Double-layer coatings of a PDC bond coat below a PDC top coat with glass and ceramic passive fillers’ [...] Read more.

This work is aimed at the development and investigation of the oxidation behavior of ferritic stainless-steel grade AISI 441 and polymer-derived ceramic (PDC) protective coatings. Double-layer coatings of a PDC bond coat below a PDC top coat with glass and ceramic passive fillers’ oxidative resistance were studied at temperatures up to 1000 °C in a flow-through atmosphere of synthetic air and in air saturated with water vapor. Investigation of the oxide products formed at the surface of the samples in synthetic air and water vapor atmospheres, at different temperatures (900, 950, 1000 °C) and exposure times (24, 96 h) was carried out on both uncoated steel and steel coated with selected coatings by scanning electron microscopy (SEM) and X-Ray diffraction (XRD). The Fe, Cr₂O₃, TiO₂, and spinel (Mn,Cr)₃O₄ phases were identified by XRD on oxidized steel substrates in both atmospheres. In the cases of the coated samples, m- ZrO₂, c- ZrO₂, YAG, and crystalline phases (Ba(AlSiO₄)₂–hexacelsian, celsian) were identified. Scratch tests performed on both coating compositions revealed strong adhesion after pyrolysis as well as after oxidation tests in both atmospheres. After testing in the water vapor atmosphere, Cr ions diffused through the bond coat, but no delamination of the coatings was observed. Full article

(This article belongs to the Special Issue Recent Advances in Polymer-Derived Ceramics and Ceramic Nanocomposites)

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12 pages, 5020 KiB

Open AccessArticle

Genome-Wide Analysis of PL7 Alginate Lyases in the Genus Zobellia

by Nadezhda Chernysheva, Evgeniya Bystritskaya, Galina Likhatskaya, Olga Nedashkovskaya and Marina Isaeva

Molecules 2021, 26(8), 2387; https://doi.org/10.3390/molecules26082387 - 20 Apr 2021

Cited by 8 | Viewed by 2662

Abstract

We carried out a detailed investigation of PL7 alginate lyases across the Zobellia genus. The main findings were obtained using the methods of comparative genomics and spatial structure modeling, as well as a phylogenomic approach. Initially, in order to elucidate the alginolytic potential [...] Read more.

We carried out a detailed investigation of PL7 alginate lyases across the Zobellia genus. The main findings were obtained using the methods of comparative genomics and spatial structure modeling, as well as a phylogenomic approach. Initially, in order to elucidate the alginolytic potential of Zobellia, we calculated the content of polysaccharide lyase (PL) genes in each genome. The genus-specific PLs were PL1, PL6, PL7 (the most abundant), PL14, PL17, and PL40. We revealed that PL7 belongs to subfamilies 3, 5, and 6. They may be involved in local and horizontal gene transfer and gene duplication processes. Most likely, an individual evolution of PL7 genes promotes the genetic variability of the Alginate Utilization System across Zobellia. Apparently, the PL7 alginate lyases may acquire a sub-functionalization due to diversification between in-paralogs. Full article

(This article belongs to the Special Issue Dedicated to the 55th Anniversary of G.B. Elyakov Pacific Institute of Bioorganic Chemistry of the Far Eastern Branch of the Russian Academy of Sciences)

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13 pages, 2013 KiB

Open AccessArticle

Pyrolysis Kinetics and Flammability Evaluation of Rigid Polyurethane with Different Isocyanate Content

by Lin Jiang, Filippo Berto and Dan Zhang

Molecules 2021, 26(8), 2386; https://doi.org/10.3390/molecules26082386 - 20 Apr 2021

Cited by 5 | Viewed by 2315

Abstract

Polyurethane (PU) is a typical product of the reaction between isocyanate and polyol, whose ratio would greatly influence material properties. In this paper, to investigate the influence of isocyanate on PU thermal stability and flammability, three kinds of rigid polyurethanes (RPUs) with different [...] Read more.

Polyurethane (PU) is a typical product of the reaction between isocyanate and polyol, whose ratio would greatly influence material properties. In this paper, to investigate the influence of isocyanate on PU thermal stability and flammability, three kinds of rigid polyurethanes (RPUs) with different isocyanate ratio (1.05, 1.1, and 2.0) were manufactured in a laboratory and employed to have a series of TG (thermogravimetry), DSC (differential scanning calorimetry), and cone calorimetry tests. Kissinger’s method was used to calculate the activation energy and judge their stabilities. However, for such a complex degradation which consists of five reactions, it does not make sense by Kissinger method to obtain only two peak active energies. Considering complexity of PU degradation in air, genetic algorithm (GA) was employed to calculate kinetic triplets of five sub-reactions. The effects of isocyanate contents on each sub-reaction stability were obtained and then analyzed. By cone calorimeter testing, we found that great differences in heat release rate data. However, DSC analysis showed a complete opposite changed trend. Such difference is caused by DSC and calorimeter’s sample morphology, the former using grinded polyurethane powders but the latter polyurethane foam block. Full article

(This article belongs to the Special Issue Recent Advances in Flame-Retardant Polymers and Composites)

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12 pages, 1595 KiB

Open AccessArticle

Pomegranate By-Products as Natural Preservative to Prolong the Shelf Life of Breaded Cod Stick

by Olimpia Panza, Amalia Conte and Matteo Alessandro Del Nobile

Molecules 2021, 26(8), 2385; https://doi.org/10.3390/molecules26082385 - 20 Apr 2021

Cited by 23 | Viewed by 3480

Abstract

This work evaluated the efficacy of pomegranate byproducts, specifically peel powder, as valid preservatives for food quality. Ready-to-cook cod sticks breaded with pomegranate peel powder were prepared. Shelf-life tests were conducted on breaded cod sticks during refrigerated storage (17 days) at 4 °C, [...] Read more.

This work evaluated the efficacy of pomegranate byproducts, specifically peel powder, as valid preservatives for food quality. Ready-to-cook cod sticks breaded with pomegranate peel powder were prepared. Shelf-life tests were conducted on breaded cod sticks during refrigerated storage (17 days) at 4 °C, monitoring the pH, microbiological and sensory quality. In addition, the nutritional quality of both the breaded and control samples was assessed. The results highlighted that active samples showed higher phenol and flavonoid content and higher antioxidant activity compared to the control fish, suggesting that pomegranate peel powder was responsible for a significant increase in cod stick nutritional quality. Furthermore, the cod stick active breading led to a delay in microbial growth without affecting the sensory properties; rather, it helped slow down the sensory attribute decline during the refrigerated storage. The data suggest that using pomegranate byproducts in breaded cod stick was effective in prolonging its shelf life, as well as improving its nutritional quality. Therefore, pomegranate peel powder can be considered as a potential resource as natural food preservative. Full article

(This article belongs to the Special Issue Phytochemicals from Fruit and Vegetable By-Products and Wastes and Their Re-use)

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21 pages, 1733 KiB

Open AccessArticle

Phytochemical Analysis, Pharmacological and Safety Evaluations of Halophytic Plant, Salsola cyclophylla

by Hamdoon A. Mohammed, Mohsen S. Al-Omar, Salman A. A. Mohammed, Ahmad H. Alhowail, Hussein M. Eldeeb, Mohammed S. M. Sajid, Essam M. Abd-Elmoniem, Osama A. Alghulayqeh, Yasser I. Kandil and Riaz A. Khan

Molecules 2021, 26(8), 2384; https://doi.org/10.3390/molecules26082384 - 20 Apr 2021

Cited by 21 | Viewed by 3221

Abstract

Salsola cyclophylla, an edible halophyte, is traditionally used for inflammation and pain. To confirm the claimed anti-inflammatory and analgesic properties, a detailed study on respective pharmacological actions was undertaken. The activities are contemplated to arise from its phytoconstituents. The LC-MS analysis of [...] Read more.

Salsola cyclophylla, an edible halophyte, is traditionally used for inflammation and pain. To confirm the claimed anti-inflammatory and analgesic properties, a detailed study on respective pharmacological actions was undertaken. The activities are contemplated to arise from its phytoconstituents. The LC-MS analysis of S. cyclophylla 95% aqueous-ethanolic extract revealed the presence of 52 compounds belonging to phenols, flavonoids, coumarins, and aliphatics class. A high concentration of Mn, Fe, and Zn was detected by atomic absorption spectroscopic analysis. The ethyl acetate extract showed the highest flavonoid contents (5.94 ± 0.04 mg/g, Quercetin Equivalents) and Fe2⁺-chelation (52%) potential with DPPH radicals-quenching IC₅₀ at 1.35 ± 0.16 mg/mL, while the aqueous ethanolic extract exhibited maximum phenolics contents (136.08 ± 0.12 mg/g, gallic acid equivalents) with DPPH scavenging potential at IC₅₀ 0.615 ± 0.06 mg/mL. Aqueous ethanolic extract and standard quercetin DPPH radicals scavenging’s were equal potent at 10 mg/mL concentrations. The aqueous ethanolic extract showed highest analgesic effect with pain reduction rates 89.86% (p = 0.03), 87.50% (p < 0.01), and 99.66% (p = 0.0004) after 60, 90, and 120 min, respectively. Additionally, aqueous ethanolic extract exhibited the highest anti-inflammation capacity at 41.07% (p < 0.0001), 34.51% (p < 0.0001), and 24.82% (p < 0.0001) after 2, 3, and 6 h of extract’s administration, respectively. The phytochemical constituents, significant anti-oxidant potential, remarkable analgesic, and anti-inflammatory bioactivities of extracts supported the traditionally claimed anti-inflammatory and analgesic plant activities. Full article

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

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14 pages, 5131 KiB

Open AccessArticle

An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor

by Negin Forouzesh and Nikita Mishra

Molecules 2021, 26(8), 2383; https://doi.org/10.3390/molecules26082383 - 20 Apr 2021

Cited by 61 | Viewed by 8845

Abstract

The binding free energy calculation of protein–ligand complexes is necessary for research into virus–host interactions and the relevant applications in drug discovery. However, many current computational methods of such calculations are either inefficient or inaccurate in practice. Utilizing implicit solvent models in the [...] Read more.

The binding free energy calculation of protein–ligand complexes is necessary for research into virus–host interactions and the relevant applications in drug discovery. However, many current computational methods of such calculations are either inefficient or inaccurate in practice. Utilizing implicit solvent models in the molecular mechanics generalized Born surface area (MM/GBSA) framework allows for efficient calculations without significant loss of accuracy. Here, GBNSR6, a new flavor of the generalized Born model, is employed in the MM/GBSA framework for measuring the binding affinity between SARS-CoV-2 spike protein and the human ACE2 receptor. A computational protocol is developed based on the widely studied Ras–Raf complex, which has similar binding free energy to SARS-CoV-2/ACE2. Two options for representing the dielectric boundary of the complexes are evaluated: one based on the standard Bondi radii and the other based on a newly developed set of atomic radii (OPT1), optimized specifically for protein–ligand binding. Predictions based on the two radii sets provide upper and lower bounds on the experimental references:

- 14.7 (Δ G_{b i n d} B o n d i) < - 10.6 (Δ G_{b i n d} E x p .) < - 4.1 (Δ G_{b i n d} O P T 1)

kcal/mol. The consensus estimates of the two bounds show quantitative agreement with the experiment values. This work also presents a novel truncation method and computational strategies for efficient entropy calculations with normal mode analysis. Interestingly, it is observed that a significant decrease in the number of snapshots does not affect the accuracy of entropy calculation, while it does lower computation time appreciably. The proposed MM/GBSA protocol can be used to study the binding mechanism of new variants of SARS-CoV-2, as well as other relevant structures. Full article

(This article belongs to the Special Issue Selected Papers from Computational Structural Bioinformatics Workshop 2020 (CSBW-2020))

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37 pages, 2220 KiB

Open AccessReview

Elucidating Role of Reactive Oxygen Species (ROS) in Cisplatin Chemotherapy: A Focus on Molecular Pathways and Possible Therapeutic Strategies

by Sepideh Mirzaei, Kiavash Hushmandi, Amirhossein Zabolian, Hossein Saleki, Seyed Mohammad Reza Torabi, Adnan Ranjbar, SeyedHesam SeyedSaleh, Seyed Omid Sharifzadeh, Haroon Khan, Milad Ashrafizadeh, Ali Zarrabi and Kwang-seok Ahn

Molecules 2021, 26(8), 2382; https://doi.org/10.3390/molecules26082382 - 19 Apr 2021

Cited by 77 | Viewed by 7972

Abstract

The failure of chemotherapy is a major challenge nowadays, and in order to ensure effective treatment of cancer patients, it is of great importance to reveal the molecular pathways and mechanisms involved in chemoresistance. Cisplatin (CP) is a platinum-containing drug with anti-tumor activity [...] Read more.

The failure of chemotherapy is a major challenge nowadays, and in order to ensure effective treatment of cancer patients, it is of great importance to reveal the molecular pathways and mechanisms involved in chemoresistance. Cisplatin (CP) is a platinum-containing drug with anti-tumor activity against different cancers in both pre-clinical and clinical studies. However, drug resistance has restricted its potential in the treatment of cancer patients. CP can promote levels of free radicals, particularly reactive oxygen species (ROS) to induce cell death. Due to the double-edged sword role of ROS in cancer as a pro-survival or pro-death mechanism, ROS can result in CP resistance. In the present review, association of ROS with CP sensitivity/resistance is discussed, and in particular, how molecular pathways, both upstream and downstream targets, can affect the response of cancer cells to CP chemotherapy. Furthermore, anti-tumor compounds, such as curcumin, emodin, chloroquine that regulate ROS and related molecular pathways in increasing CP sensitivity are described. Nanoparticles can provide co-delivery of CP with anti-tumor agents and by mediating photodynamic therapy, and induce ROS overgeneration to trigger CP sensitivity. Genetic tools, such as small interfering RNA (siRNA) can down-regulate molecular pathways such as HIF-1α and Nrf2 to promote ROS levels, leading to CP sensitivity. Considering the relationship between ROS and CP chemotherapy, and translating these findings to clinic can pave the way for effective treatment of cancer patients. Full article

(This article belongs to the Special Issue Feature Review Papers in Chemical Biology)

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17 pages, 2445 KiB

Open AccessArticle

Impact of the Type of Crosslinking Agents on the Properties of Modified Sodium Alginate/Poly(vinyl Alcohol) Hydrogels

by Katarzyna Bialik-Wąs, Ewelina Królicka and Dagmara Malina

Molecules 2021, 26(8), 2381; https://doi.org/10.3390/molecules26082381 - 19 Apr 2021

Cited by 40 | Viewed by 5606

Abstract

Here, we report on studies on the influence of different crosslinking methods (ionic and chemical) on the physicochemical (swelling ability and degradation in simulated body fluids), structural (FT-IR spectra analysis) and morphological (SEM analysis) properties of SA/PVA hydrogels containing active substances of natural [...] Read more.

Here, we report on studies on the influence of different crosslinking methods (ionic and chemical) on the physicochemical (swelling ability and degradation in simulated body fluids), structural (FT-IR spectra analysis) and morphological (SEM analysis) properties of SA/PVA hydrogels containing active substances of natural origin. First, an aqueous extract of Echinacea purpurea was prepared using a Soxhlet apparatus. Next, a series of modified SA/PVA-based hydrogels were obtained through the chemical crosslinking method using poly(ethylene glycol) diacrylate (PEGDA, M_n = 700 g/mol) as a crosslinking agent and, additionally, the ionic reaction in the presence of a 5% w/v calcium chloride solution. The compositions of SA/PVA/E. purpurea-based hydrogels contained a polymer of natural origin—sodium alginate (SA, 1.5% solution)—and a synthetic polymer—poly(vinyl alcohol) (PVA, M_n = 72,000 g/mol, 10% solution)—in the ratio 2:1, and different amounts of the aqueous extract of E. purpurea—5, 10, 15 or 20% (v/v). Additionally, the release behavior of echinacoside from the polymeric matrix was evaluated in phosphate-buffered saline (PBS) at 37 °C. The results indicate that the type of the crosslinking method has a direct impact on the release profile. Consequently, it is possible to design a system that delivers an active substance in a way that depends on the application. Full article

(This article belongs to the Section Materials Chemistry)

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27 pages, 6393 KiB

Open AccessReview

Nanoparticles as Drug Delivery Systems of RNAi in Cancer Therapy

by Diedie Li, Chengzhi Gao, Meiyan Kuang, Minhao Xu, Ben Wang, Yi Luo, Lesheng Teng and Jing Xie

Molecules 2021, 26(8), 2380; https://doi.org/10.3390/molecules26082380 - 19 Apr 2021

Cited by 24 | Viewed by 5055

Abstract

RNA interference (RNAi) can mediate gene-silencing by knocking down the expression of a target gene via cellular machinery with much higher efficiency in contrast to other antisense-based approaches which represents an emerging therapeutic strategy for combating cancer. Distinct characters of nanoparticles, such as [...] Read more.

RNA interference (RNAi) can mediate gene-silencing by knocking down the expression of a target gene via cellular machinery with much higher efficiency in contrast to other antisense-based approaches which represents an emerging therapeutic strategy for combating cancer. Distinct characters of nanoparticles, such as distinctive size, are fundamental for the efficient delivery of RNAi therapeutics, allowing for higher targeting and safety. In this review, we present the mechanism of RNAi and briefly describe the hurdles and concerns of RNAi as a cancer treatment approach in systemic delivery. Furthermore, the current nanovectors for effective tumor delivery of RNAi therapeutics are classified, and the characteristics of different nanocarriers are summarized. Full article

(This article belongs to the Section Medicinal Chemistry)

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12 pages, 1475 KiB

Open AccessArticle

Influence of the Storage of Cistus ladanifer L. Bales from Mechanised Harvesting on the Essential Oil Yield and Qualitative Composition

by Irene Mediavilla, María Amparo Blázquez, Alex Ruiz and Luis Saúl Esteban

Molecules 2021, 26(8), 2379; https://doi.org/10.3390/molecules26082379 - 19 Apr 2021

Cited by 14 | Viewed by 3882

Abstract

Cistus ladanifer is a Mediterranean native plant from which valuable products, such as essential oil, are obtained. Manual harvesting of the plants in wild shrublands is usual during short periods of time. Their mechanised harvesting could increase the volume of harvested plants and [...] Read more.

Cistus ladanifer is a Mediterranean native plant from which valuable products, such as essential oil, are obtained. Manual harvesting of the plants in wild shrublands is usual during short periods of time. Their mechanised harvesting could increase the volume of harvested plants and prevent fires, further storage of the plants collected being necessary. The objective of this work is to study the influence of the storage period of mechanically harvested bales on the essential oil yield and qualitative composition. The harvesting trials were carried out with an adapted commercial harvester baler and the storage of the bales was performed indoors during 1–7 days, 15–30 days and 100–120 days. Afterwards, the bales were crushed (30 mm) and distilled in a 30 litre stainless steel still with saturated steam (0.5 bar). The essential oil components were identified by GC-MS and quantified by GC-FID. The storage of mechanically harvested Cistus ladanifer does not decrease the oil yield of steam distillation on a pilot scale. However, it leads to differences in the quantitative composition of the essential oils, decreasing the total monoterpene compounds content and increasing that of oxygenated sesquiterpenes, especially when the biomass is stored for 100–120 days, without affecting its qualitative composition. Full article

(This article belongs to the Special Issue Essential Oils in Weed Control and Food Preservation II)

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14 pages, 2069 KiB

Open AccessArticle

Synthesis of 3,4-Bis(Butylselanyl)Selenophenes and 4-Alkoxyselenophenes Promoted by Oxone^®

by Paola S. Hellwig, Jonatan S. Guedes, Angelita M. Barcellos, Gelson Perin and Eder J. Lenardão

Molecules 2021, 26(8), 2378; https://doi.org/10.3390/molecules26082378 - 19 Apr 2021

Cited by 5 | Viewed by 2716

Abstract

We describe herein an alternative transition-metal-free procedure to access 3,4-bis(butylselanyl)selenophenes and the so far unprecedented 3-(butylselanyl)-4-alkoxyselenophenes. The protocol involves the 5-endo-dig electrophilic cyclization of 1,3-diynes promoted by electrophilic organoselenium species, generated in situ through the oxidative cleavage of the Se-Se bond [...] Read more.

We describe herein an alternative transition-metal-free procedure to access 3,4-bis(butylselanyl)selenophenes and the so far unprecedented 3-(butylselanyl)-4-alkoxyselenophenes. The protocol involves the 5-endo-dig electrophilic cyclization of 1,3-diynes promoted by electrophilic organoselenium species, generated in situ through the oxidative cleavage of the Se-Se bond of dibutyl diselenide using Oxone^® as a green oxidant. The selective formation of the title products was achieved by controlling the solvent identity and the amount of dibutyl diselenide. By using 4.0 equiv of dibutyl diselenide and acetonitrile as solvent at 80 °C, four examples of 3,4-bis(butylselanyl)selenophenes were obtained in moderate to good yields (40–78%). When 3.0 equiv of dibutyl diselenide were used, in the presence of aliphatic alcohols as solvent/nucleophiles under reflux, 10 3-(butylselanyl)-4-alkoxyselenophenes were selectively obtained in low to good yields (15–80%). Full article

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

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16 pages, 1934 KiB

Open AccessReview

Phytochemicals and Bioactivities of Zingiber cassumunar Roxb

by Ah-Reum Han, Hyunyoung Kim, Donglan Piao, Chan-Hun Jung and Eun Kyoung Seo

Molecules 2021, 26(8), 2377; https://doi.org/10.3390/molecules26082377 - 19 Apr 2021

Cited by 32 | Viewed by 7376

Abstract

Zingiber cassumunar Roxb. (Zingiberaceae), is an important medicinal plant known as “Plai (Phlai)” in Thailand, “Bangle” in Indonesia, and “Bulei” in China. Traditionally, this plant has been used to treat inflammation, pain, and respiratory problems. The rhizomes are the primary part of the [...] Read more.

Zingiber cassumunar Roxb. (Zingiberaceae), is an important medicinal plant known as “Plai (Phlai)” in Thailand, “Bangle” in Indonesia, and “Bulei” in China. Traditionally, this plant has been used to treat inflammation, pain, and respiratory problems. The rhizomes are the primary part of the plant that has been used for medicinal purposes due to their constituents with therapeutic properties, including phenylbutenoids, curcuminoids, and essential oils. Since the 1970s, many studies have been conducted on the phytochemicals and bioactivities of Z. cassumunar to establish fundamental scientific evidence that supports its use in traditional medicine. The accumulated biological studies on the extracts, solvent fractions, and constituents of Z. cassumunar have described their diverse medicinal properties, including antioxidant, anti-inflammatory, anticancer, neuroprotective/neurotrophic, cosmeceutical, and antifungal/antimicrobial bioactivities. In this review, we summarize information on the phytochemicals of Z. cassumunar and the bioactivities of its extracts and constituents. Full article

(This article belongs to the Special Issue Bioactive Compounds from Roots, Stems, Leaves, Flowers, Fruits, and Seeds)

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16 pages, 2077 KiB

Open AccessArticle

Thermodynamic Evaluation of the Interactions between Anticancer Pt(II) Complexes and Model Proteins

by Chiara Pelosi, Francesca Saitta, Caterina Zerino, Giovanni Canil, Tarita Biver, Alessandro Pratesi, Celia Duce, Dimitrios Fessas, Chiara Gabbiani and Maria Rosaria Tiné

Molecules 2021, 26(8), 2376; https://doi.org/10.3390/molecules26082376 - 19 Apr 2021

Cited by 8 | Viewed by 2606

Abstract

In this work, we have analysed the binding of the Pt(II) complexes ([PtCl(4′-phenyl-2,2′:6′,2″-terpyridine)](CF₃SO₃) (1), [PtI(4′-phenyl-2,2′:6′,2″-terpyridine)](CF₃SO₃) (2) and [PtCl(1,3-di(2-pyridyl)benzene) (3)] with selected model proteins (hen egg-white lysozyme, HEWL, and ribonuclease [...] Read more.

In this work, we have analysed the binding of the Pt(II) complexes ([PtCl(4′-phenyl-2,2′:6′,2″-terpyridine)](CF₃SO₃) (1), [PtI(4′-phenyl-2,2′:6′,2″-terpyridine)](CF₃SO₃) (2) and [PtCl(1,3-di(2-pyridyl)benzene) (3)] with selected model proteins (hen egg-white lysozyme, HEWL, and ribonuclease A, RNase A). Platinum coordination compounds are intensively studied to develop improved anticancer agents. In this regard, a critical issue is the possible role of Pt-protein interactions in their mechanisms of action. Multiple techniques such as differential scanning calorimetry (DSC), electrospray ionization mass spectrometry (ESI-MS) and UV-Vis absorbance titrations were used to enlighten the details of the binding to the different biosubstrates. On the one hand, it may be concluded that the affinity of 3 for the proteins is low. On the other hand, 1 and 2 strongly bind them, but with major binding mode differences when switching from HEWL to RNase A. Both 1 and 2 bind to HEWL with a non-specific (DSC) and non-covalent (ESI-MS) binding mode, dominated by a 1:1 binding stoichiometry (UV-Vis). ESI-MS data indicate a protein-driven chloride loss that does not convert into a covalent bond, likely due to the unfavourable complexes’ geometries and steric hindrance. This result, together with the significant changes of the absorbance profiles of the complex upon interaction, suggest an electrostatic binding mode supported by some stacking interaction of the aromatic ligand. Very differently, in the case of RNase A, slow formation of covalent adducts occurs (DSC, ESI-MS). The reactivity is higher for the iodo-compound 2, in agreement with iodine lability higher than chlorine. Full article

(This article belongs to the Special Issue Thermodynamics and Complex Systems in Analytical Chemistry: Theme Issue Honoring Professor Giuseppe Arena on the Occasion of His Retirement)

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13 pages, 3914 KiB

Open AccessArticle

Heavy Metals in Acrylic Color Paints Intended for the School Children Use: A Potential Threat to the Children of Early Age

by Mohammad Rizwan Khan, Naushad Ahmad, Mohamed Ouladsmane and Mohammad Azam

Molecules 2021, 26(8), 2375; https://doi.org/10.3390/molecules26082375 - 19 Apr 2021

Cited by 16 | Viewed by 4210

Abstract

Heavy metals are the harmful elements, regarded as carcinogens. Nevertheless, owing to their physical and chemical properties, they are still used in the production of several commercial products. Utilization of such products increases the chance for the exposure of heavy metals, some of [...] Read more.

Heavy metals are the harmful elements, regarded as carcinogens. Nevertheless, owing to their physical and chemical properties, they are still used in the production of several commercial products. Utilization of such products increases the chance for the exposure of heavy metals, some of them are categorized as probable human carcinogens (Group 1) by the International Agency for Research on Cancer. Exposure of heavy metals to school children at early age can result severe life time health issues and high chance of emerging cancer. Thus, we have performed study relating to the presence of heavy metals in acrylic color paints commonly used by the school children. Acrylic paints of different colors were assayed for seven potential heavy metals manganese (Mn), cobalt (Co), nickel (Ni), zinc (Zn), arsenic (As), cadmium (Cd) and lead (Pb) using microwave digestion and iCAPQ inductively coupled plasma mass spectrometry (ICP-MS) system. The optimized method including paints digestion reagents nitric acid (HNO₃, 65%, 5 mL) and hydrofluoric acid (HF, 40%, 2 mL) have offered excellent method performance with recovery values ranged between 99.33% and 105.67%. The elements were identified in all of the analyzed samples with concentrations ranged from 0.05 to 372.59 µg/g. Cd constitutes the lower percentage (0.05%), whereas Zn constitutes high ratio contribution which was tremendously high (68.33%). Besides, the paints contamination was also color specific, with considerably total heavy metal concentrations found in brunt umber (526.57 µg/g) while scarlet color (12.62 µg/g) contained lower amounts. The outcomes of our investigation highlight the necessity for guidelines addressing the heavy metals in acrylic color paints intended for the school children usage. Full article

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15 pages, 4773 KiB

Open AccessArticle

Quinazoline Derivatives Designed as Efflux Pump Inhibitors: Molecular Modeling and Spectroscopic Studies

by Ana-Maria Udrea, Andra Dinache, Jean-Marie Pagès and Ruxandra Angela Pirvulescu

Molecules 2021, 26(8), 2374; https://doi.org/10.3390/molecules26082374 - 19 Apr 2021

Cited by 22 | Viewed by 2636

Abstract

Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs. [...] Read more.

Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs. In silico approach investigates the pharmacodynamic and pharmacokinetic profile of BG1189 and BG1190 quinazolines. Molecular docking and predicted ADMET features suggest that BG1189 and BG1190 may represent attractive candidates as antimicrobial drugs. UV-Vis absorption spectroscopy was employed to study the time stability of quinazoline solutions in water or in dimethyl sulfoxide (DMSO), in constant environmental conditions, and to determine the influence of usual storage temperature, normal room lighting and laser radiation (photostability) on samples stability. The effects of irradiation on BG1189 and BG1190 molecules were also assessed through Fourier-transform infrared (FTIR) spectroscopy. FTIR spectra showed that laser radiation breaks some chemical bonds affecting the substituents and the quinazoline radical of the compounds. Full article

(This article belongs to the Special Issue Laser/Optical Spectroscopy: Development and Applications)

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15 pages, 3753 KiB

Open AccessEditor’s ChoiceArticle

New Bioconjugated Technetium and Rhenium Folates Synthesized by Transmetallation Reaction with Zinc Derivatives

by Jordi Borràs, Julie Foster, Roxana Kashani, Laura Meléndez-Alafort, Jane Sosabowski, Joan Suades and Ramon Barnadas-Rodríguez

Molecules 2021, 26(8), 2373; https://doi.org/10.3390/molecules26082373 - 19 Apr 2021

Cited by 3 | Viewed by 2608

Abstract

The zinc dithiocarbamates functionalized with folic acid 2_Zn and 3_Zn were synthesized with a simple straightforward method, using an appropriated folic acid derivative and a functionalized zinc dithiocarbamate (1_Zn). Zinc complexes 2_Zn and 3_Zn show very [...] Read more.

The zinc dithiocarbamates functionalized with folic acid 2_Zn and 3_Zn were synthesized with a simple straightforward method, using an appropriated folic acid derivative and a functionalized zinc dithiocarbamate (1_Zn). Zinc complexes 2_Zn and 3_Zn show very low solubilities in water, making them useful for preparing Tc-99m radiopharmaceuticals with a potentially high molar activity. Thus, the transmetallation reaction in water medium between the zinc complexes 2_Zn or 3_Zn and the cation fac-[^99mTc(H₂O)₃(CO)₃]⁺, in the presence of the monodentate ligand TPPTS, leads to the formation of the 2 + 1 complexes fac-[^99mTc(CO)₃(SS)(P)] bioconjugated to folic acid (2_Tc and 3_Tc). In spite of the low solubility of 2_Zn and 3_Zn in water, the reaction yield is higher than 95%, and the excess zinc reagent is easily removed by centrifugation. The Tc-99m complexes were characterized by comparing their HPLC with those of the homologous rhenium complexes (2_Re and 3_Re) previously synthesized and characterized by standard methods. Preliminary in vivo studies with 2_Tc and 3_Tc indicate low specific binding to folate receptors. In summary, Tc-99m folates 2_Tc and 3_Tc were prepared in high yields, using a one-pot transmetallation reaction with low soluble zinc dithiocarbamates (>1 ppm), at moderate temperature, without needing a subsequent purification step. Full article

(This article belongs to the Special Issue Technetium and Rhenium in Chemistry and Their Advanced Applications)

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12 pages, 14191 KiB

Open AccessArticle

Fully Automated Synthesis of Novel TSPO PET Imaging Ligand [¹⁸F]Fluoroethyltemazepam

by Dario Fiorenza, Emanuele Nicolai, Carlo Cavaliere, Ferdinando Fiorino, Giovanna Esposito and Marco Salvatore

Molecules 2021, 26(8), 2372; https://doi.org/10.3390/molecules26082372 - 19 Apr 2021

Cited by 5 | Viewed by 3100

Abstract

Introduction: Benzodiazepines, including temazepam are described as TSPO antagonists. In fact, TSPO was initially described as a peripheral benzodiazepine receptor (PBR) with a secondary binding site for diazepam. TSPO is a potential imaging target of neuroinflammation because there is an amplification of the [...] Read more.

Introduction: Benzodiazepines, including temazepam are described as TSPO antagonists. In fact, TSPO was initially described as a peripheral benzodiazepine receptor (PBR) with a secondary binding site for diazepam. TSPO is a potential imaging target of neuroinflammation because there is an amplification of the expression of this receptor. Objectives: Herein, we developed a novel fluorinated benzodiazepine ligand, [¹⁸F]Fluoroethyltemazepam ([¹⁸F]F-FETEM), for positron emission tomography (PET) imaging of translocator protein (18 kDa). Methods: [¹⁸F]F-FETEM was radiolabelled with an automated synthesizer via a one-pot procedure. We conducted a [¹⁸F]F-aliphatic nucleophilic substitution of a tosylated precursor followed by purification on C18 and Alumina N SPE cartridges. Quality control tests was also carried out. Results: We obtained 2.0–3.0% decay-uncorrected radiochemical activity yield (3.7% decay-corrected) within the whole synthesis time about 33 min. The radiochemical purity of [¹⁸F]F-FETEM was over 90% by TLC analysis. Conclusions: This automated procedure may be used as basis for future production of [¹⁸F]F-FETEM for preclinical PET imaging studies. Full article

(This article belongs to the Special Issue Radiopharmaceuticals for PET Imaging - Issue B)

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20 pages, 3103 KiB

Open AccessArticle

Valorization of Apple Peels through the Study of the Effects on the Amyloid Aggregation Process of κ-Casein

by Valeria Guarrasi, Giacoma Cinzia Rappa, Maria Assunta Costa, Fabio Librizzi, Marco Raimondo, Vita Di Stefano, Maria Antonietta Germanà and Silvia Vilasi

Molecules 2021, 26(8), 2371; https://doi.org/10.3390/molecules26082371 - 19 Apr 2021

Cited by 4 | Viewed by 2572

Abstract

Waste valorization represents one of the main social challenges when promoting a circular economy and environmental sustainability. Here, we evaluated the effect of the polyphenols extracted from apple peels, normally disposed of as waste, on the amyloid aggregation process of κ-casein from bovine [...] Read more.

Waste valorization represents one of the main social challenges when promoting a circular economy and environmental sustainability. Here, we evaluated the effect of the polyphenols extracted from apple peels, normally disposed of as waste, on the amyloid aggregation process of κ-casein from bovine milk, a well-used amyloidogenic model system. The effect of the apple peel extract on protein aggregation was examined using a thioflavin T fluorescence assay, Congo red binding assay, circular dichroism, light scattering, and atomic force microscopy. We found that the phenolic extract from the peel of apples of the cultivar “Fuji”, cultivated in Sicily (Caltavuturo, Italy), inhibited κ-casein fibril formation in a dose-dependent way. In particular, we found that the extract significantly reduced the protein aggregation rate and inhibited the secondary structure reorganization that accompanies κ-casein amyloid formation. Protein-aggregated species resulting from the incubation of κ-casein in the presence of polyphenols under amyloid aggregation conditions were reduced in number and different in morphology. Full article

(This article belongs to the Special Issue Discovery of Bioactive Ingredients from Natural Products)

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