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Open AccessArticle
Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method
Int. J. Mol. Sci. 2019, 20(14), 3572; https://doi.org/10.3390/ijms20143572 (registering DOI) -
Abstract
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain populations. However, the treatment of coinfection is a [...] Read more.
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain populations. However, the treatment of coinfection is a challenge because of the special considerations needed to ensure hepatic safety and avoid drug–drug interactions. Multitarget inhibitors with less toxicity may provide a promising therapeutic strategy for HIV/HCV coinfection. However, the identification of one molecule that acts on multiple targets simultaneously by experimental evaluation is costly and time-consuming. In silico target prediction tools provide more opportunities for the development of multitarget inhibitors. In this study, by combining Naïve Bayes (NB) and support vector machine (SVM) algorithms with two types of molecular fingerprints, MACCS and extended connectivity fingerprints 6 (ECFP6), 60 classification models were constructed to predict compounds that were active against 11 HIV-1 targets and four HCV targets based on a multiple quantitative structure–activity relationships (multiple QSAR) method. Five-fold cross-validation and test set validation were performed to measure the performance of the 60 classification models. Our results show that the 60 multiple QSAR models appeared to have high classification accuracy in terms of the area under the ROC curve (AUC) values, which ranged from 0.83 to 1 with a mean value of 0.97 for the HIV-1 models and from 0.84 to 1 with a mean value of 0.96 for the HCV models. Furthermore, the 60 models were used to comprehensively predict the potential targets of an additional 46 compounds, including 27 approved HIV-1 drugs, 10 approved HCV drugs and nine selected compounds known to be active against one or more targets of HIV-1 or HCV. Finally, 20 hits, including seven approved HIV-1 drugs, four approved HCV drugs, and nine other compounds, were predicted to be HIV/HCV coinfection multitarget inhibitors. The reported bioactivity data confirmed that seven out of nine compounds actually interacted with HIV-1 and HCV targets simultaneously with diverse binding affinities. The remaining predicted hits and chemical-protein interaction pairs with the potential ability to suppress HIV/HCV coinfection are worthy of further experimental investigation. This investigation shows that the multiple QSAR method is useful in predicting chemical-protein interactions for the discovery of multitarget inhibitors and provides a unique strategy for the treatment of HIV/HCV coinfection. Full article
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Open AccessArticle
Analysis of Chemical Composition and Assessment of Cytotoxic, Antimicrobial, and Antioxidant Activities of the Essential Oil of Meriandra dianthera Growing in Saudi Arabia
Molecules 2019, 24(14), 2647; https://doi.org/10.3390/molecules24142647 (registering DOI) -
Abstract
The essential oil of Meriandra dianthera (Konig ex Roxb.) Benth. (Synonym: Meriandra bengalensis, Lamiaceae) collected from Saudi Arabia was studied utilizing GC and GC/MS. Forty four constituents were identified, representing 96.8% of the total oil. The M. dianthera essential oil (MDEO) was [...] Read more.
The essential oil of Meriandra dianthera (Konig ex Roxb.) Benth. (Synonym: Meriandra bengalensis, Lamiaceae) collected from Saudi Arabia was studied utilizing GC and GC/MS. Forty four constituents were identified, representing 96.8% of the total oil. The M. dianthera essential oil (MDEO) was characterized by a high content of oxygenated monoterpenes (76.2%). Camphor (54.3%) was the major compound in MDEO followed by 1,8-cineole (12.2%) and camphene (10.4%). Moreover, MDEO was assessed for its cytotoxic, antimicrobial, and antioxidant activities. MDEO demonstrated an interesting cytotoxic activity against all cancer cell lines with IC50 values of 83.6 to 91.2 μg/mL, especially against MCF-7 cancer cells. Using labeling with annexin VFITC and/or propidium iodide (PI) dyes and flow cytometer analysis, the apoptosis induction was quantitatively confirmed for MCF-7 cells. The MDEO exhibited a considerable antimicrobial activity against all bacterial and fungal strains with minimum inhibitory concentration (MIC)-values of 0.07 to 1.25 mg/mL. The most sensitive microbial strain was Staphylococcus aureus (MIC: 0.07 mg/mL). Minimum bactericidal concentration (MBC) or minimum fungicidal concentration (MFC) values were determined one time higher than that of MIC’s. Additionally, the MDEO revealed a strong activity for reducing β-carotene bleaching with a total antioxidant value of 72.6% and significant DPPH free radical scavenging activity (78.4%) at the concentration 1000 μg/mL. Full article
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Open AccessArticle
The Effect of Fiber Orientation on Stochastic Reconstruction and Permeability of a Carbon Paper Gas Diffusion Layer
Energies 2019, 12(14), 2808; https://doi.org/10.3390/en12142808 (registering DOI) -
Abstract
By analyzing the three-dimensional digital model of a real carbon paper gas diffusion layer (GDL) reconstructed by X-ray computed tomography (CT), it was found that fibers are not distributed at any angle but within a certain range. The fiber orientation can be represented [...] Read more.
By analyzing the three-dimensional digital model of a real carbon paper gas diffusion layer (GDL) reconstructed by X-ray computed tomography (CT), it was found that fibers are not distributed at any angle but within a certain range. The fiber orientation can be represented by fiber pitch (i.e., the angle between a single fiber and the in-plane direction). The effect of fiber orientation on stochastic reconstruction and transport properties (permeability) was investigated in this paper to find which fiber pitch range can achieve a better GDL on fluid flow. First, the actual fiber pitch was measured by analyzing SGL-24BA images obtained by X-ray CT. Also, seven different ranges of fiber pitch were randomly chosen to reconstruct GDL. Then, the permeability of these digital models was calculated using the Lattice Bolzmann Method (LBM) and discussed to obtain the fiber pitch range of the optimal permeability. The results show that the mean fiber pitch of SGL-24BA is 2.40° and the individual values are all less than 6°, also, the permeability of the through-plane direction increases gradually as the range of fiber pitch increases, which can be used for the structural design of carbon paper GDL. Full article
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Open AccessArticle
Epitaxial Order Driven by Surface Corrugation: Quinquephenyl Crystals on a Cu(110)-(2×1)O Surface
Crystals 2019, 9(7), 373; https://doi.org/10.3390/cryst9070373 (registering DOI) -
Abstract
A 30 nm thick quinquephenyl (5P) film was grown by molecular beam deposition on a Cu(110)(2×1)O single crystal surface. The thin film morphology was studied by light microscopy and atomic force microscopy and the crystallographic structure of the thin film was investigated by [...] Read more.
A 30 nm thick quinquephenyl (5P) film was grown by molecular beam deposition on a Cu(110)(2×1)O single crystal surface. The thin film morphology was studied by light microscopy and atomic force microscopy and the crystallographic structure of the thin film was investigated by X-ray diffraction methods. The 5P molecules crystallise epitaxially with (201)5P parallel to the substrate surface (110)Cu and with their long molecular axes parallel to [001]Cu. The observed epitaxial alignment cannot be explained by lattice matching calculations. Although a clear minimum in the lattice misfit exists, it is not adapted by the epitaxial growth of 5P crystals. Instead the formation of epitaxially oriented crystallites is determined by atomic corrugations of the substrate surface, such that the initially adsorbed 5P molecules fill with its rod-like shape the periodic grooves of the substrate. Subsequent crystal growth follows the orientation and alignment of the molecules taken within the initial growth stage. Full article
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Open AccessReview
Replication Papers
Publications 2019, 7(3), 53; https://doi.org/10.3390/publications7030053 (registering DOI) -
Abstract
Reproductions and replications of experiments and surveys are important for ensuring the healthy development of modern science. The so-called replication crisis is a problem that needs to be addressed in various ways. In this paper, we propose to make a special category for [...] Read more.
Reproductions and replications of experiments and surveys are important for ensuring the healthy development of modern science. The so-called replication crisis is a problem that needs to be addressed in various ways. In this paper, we propose to make a special category for replication papers, where the focus should be to verify or falsify the results of previously-published experiments or surveys. We also propose some guidelines for the types and content of replication papers. Full article
Open AccessReview
Carbon Nanofiber-Based Functional Nanomaterials for Sensor Applications
Nanomaterials 2019, 9(7), 1045; https://doi.org/10.3390/nano9071045 (registering DOI) -
Abstract
Carbon nanofibers (CNFs) exhibit great potentials in the fields of materials science, biomedicine, tissue engineering, catalysis, energy, environmental science, and analytical science due to their unique physical and chemical properties. Usually, CNFs with flat, mesoporous, and porous surfaces can be synthesized by chemical [...] Read more.
Carbon nanofibers (CNFs) exhibit great potentials in the fields of materials science, biomedicine, tissue engineering, catalysis, energy, environmental science, and analytical science due to their unique physical and chemical properties. Usually, CNFs with flat, mesoporous, and porous surfaces can be synthesized by chemical vapor deposition and electrospinning techniques with subsequent chemical treatment. Meanwhile, the surfaces of CNFs are easy to modify with various materials to extend the applications of CNF-based hybrid nanomaterials in multiple fields. In this review, we focus on the design, synthesis, and sensor applications of CNF-based functional nanomaterials. The fabrication strategies of CNF-based functional nanomaterials by adding metallic nanoparticles (NPs), metal oxide NPs, alloy, silica, polymers, and others into CNFs are introduced and discussed. In addition, the sensor applications of CNF-based nanomaterials for detecting gas, strain, pressure, small molecule, and biomacromolecules are demonstrated in detail. This work will be beneficial for the readers to understand the strategies for fabricating various CNF-based nanomaterials, and explore new applications in energy, catalysis, and environmental science. Full article
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Open AccessArticle
Triple-Ringed Luminescent Heptanuclear Zn(II) Cluster for Efficient Ag(I) Ion Sensing Materials
Crystals 2019, 9(7), 374; https://doi.org/10.3390/cryst9070374 (registering DOI) -
Abstract
The organic ligands (E)-8-hydroxyquinoline-2-carbaldehyde oxime (H2L1) and furan-2-ylmethanamine (H2L2) were used to react with Zn(NO3)2·6H2O at 140 °C solvothermal for two days to obtain the heptanuclear Zn(II) [...] Read more.
The organic ligands (E)-8-hydroxyquinoline-2-carbaldehyde oxime (H2L1) and furan-2-ylmethanamine (H2L2) were used to react with Zn(NO3)2·6H2O at 140 °C solvothermal for two days to obtain the heptanuclear Zn(II) cluster [Zn7(L1)4(HL1)2(H2L2)(µ2-OH)(µ2-O)(NO3)] (1). The X-ray single crystal diffraction reveals that every five-coordinated Zn(II) ions are surrounded by two N atoms and three O atoms with the N2O3 coordination environment and four-coordinated Zn(II) ion surrounded by one N atom and three O atoms in the NO3 coordinated environment. The photoluminescence of cluster 1 is obvious. Moreover, in the presence of Ag(I) ions, cluster 1 exhibits an efficient recognition ability, and it realizes the recognition of toxic metal ions. Here, we have developed cluster-based sensing materials for the efficient detection of heavy metal ions Ag(I) strategies. Full article
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Open AccessFeature PaperArticle
Aqueous and Enzymatic Extraction of Oil and Protein from Almond Cake: A Comparative Study
Processes 2019, 7(7), 472; https://doi.org/10.3390/pr7070472 (registering DOI) -
Abstract
The almond cake is a protein- and oil-rich by-product of the mechanical expression of almond oil that has the potential to be used as a source of valuable proteins and lipids for food applications. The objectives of this study were to evaluate the [...] Read more.
The almond cake is a protein- and oil-rich by-product of the mechanical expression of almond oil that has the potential to be used as a source of valuable proteins and lipids for food applications. The objectives of this study were to evaluate the individual and combined effects of solids-to-liquid ratio (SLR), reaction time, and enzyme use on oil and protein extraction yields from almond cake. A central composite rotatable design was employed to maximize the overall extractability and distribution of extracted components among the fractions generated by the aqueous (AEP) and enzyme-assisted aqueous extraction process (EAEP). Simultaneous extraction of oil and protein by the AEP was favored by the use of low SLR (1:12.82) and longer reaction times (2 h), where extraction yields of 48.2% and 70% were achieved, respectively. Increased use of enzyme (0.85%) in the EAEP resulted in higher oil (50%) and protein (75%) extraction yields in a shorter reaction time (1 h), compared with the AEP at the same reaction time (41.6% oil and 70% protein extraction). Overall, extraction conditions that favored oil and protein extraction also favored oil yield in the cream and protein yield in the skim. However, increased oil yield in the skim was observed at conditions where higher oil extraction was achieved. In addition to improving oil and protein extractability, the use of enzyme during the extraction resulted in the production of skim fractions with smaller and more soluble peptides at low pH (5.0), highlighting possible uses of the EAEP skim in food applications involving acidic pH. The implications of the use of enzyme during the extraction regarding the de-emulsification of the EAEP cream warrant further investigation. Full article
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Open AccessArticle
Daily Intake of Fermented Milk Containing Lactobacillus casei Shirota (Lcs) Modulates Systemic and Upper Airways Immune/Inflammatory Responses in Marathon Runners
Nutrients 2019, 11(7), 1678; https://doi.org/10.3390/nu11071678 (registering DOI) -
Abstract
Background. Although Lactobacillus casei Shirota (LcS) can benefit the immune status, the effects of LcS in the immune/inflammatory responses of marathon runners has never been evaluated. Therefore, here we evaluated the effect of daily ingestion of fermented milk containing or not LcS in [...] Read more.
Background. Although Lactobacillus casei Shirota (LcS) can benefit the immune status, the effects of LcS in the immune/inflammatory responses of marathon runners has never been evaluated. Therefore, here we evaluated the effect of daily ingestion of fermented milk containing or not LcS in the systemic and upper airway immune/inflammatory responses before and after a marathon. Methods. Forty-two male marathon runners ingested a fermented milk containing 40 billion of LcS/day (LcS group, n = 20) or placebo (unfermented milk, n = 22) during 30 days pre-marathon. Immune/inflammatory parameters in nasal mucosa and serum, as well as concentrations of secretory IgA (SIgA) and antimicrobial peptides in saliva, were evaluated before and after fermented milk ingestion, immediately, 72 h, and 14 d post-marathon. Results. Higher proinflammatory cytokine levels in serum and nasal mucosa, and also lower salivary levels of SIgA and antimicrobial peptides, were found immediately post-marathon in the placebo group compared to other time points and to LcS group. In opposite, higher anti-inflammatory levels and reduced neutrophil infiltration on nasal mucosa were found in the LcS group compared to other time points and to the placebo group. Conclusion. For the first time, it is shown that LcS is able to modulate the systemic and airways immune responses post-marathon. Full article
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Open AccessArticle
Optical Contrast and Raman Spectroscopy Techniques Applied to Few-Layer 2D Hexagonal Boron Nitride
Nanomaterials 2019, 9(7), 1047; https://doi.org/10.3390/nano9071047 (registering DOI) -
Abstract
The successful integration of few-layer thick hexagonal boron nitride (hBN) into devices based on two-dimensional materials requires fast and non-destructive techniques to quantify their thickness. Optical contrast methods and Raman spectroscopy have been widely used to estimate the thickness of two-dimensional semiconductors and [...] Read more.
The successful integration of few-layer thick hexagonal boron nitride (hBN) into devices based on two-dimensional materials requires fast and non-destructive techniques to quantify their thickness. Optical contrast methods and Raman spectroscopy have been widely used to estimate the thickness of two-dimensional semiconductors and semi-metals. However, they have so far not been applied to two-dimensional insulators. In this work, we demonstrate the ability of optical contrast techniques to estimate the thickness of few-layer hBN on SiO2/Si substrates, which was also measured by atomic force microscopy. Optical contrast of hBN on SiO2/Si substrates exhibits a linear trend with the number of hBN monolayers in the few-layer thickness range. We also used bandpass filters (500–650 nm) to improve the effectiveness of the optical contrast methods for thickness estimations. We also investigated the thickness dependence of the high frequency in-plane E2g phonon mode of atomically thin hBN on SiO2/Si substrates by micro-Raman spectroscopy, which exhibits a weak thickness-dependence attributable to the in-plane vibration character of this mode. Ab initio calculations of the Raman active phonon modes of atomically thin free-standing crystals support these results, even if the substrate can reduce the frequency shift of the E2g phonon mode by reducing the hBN thickness. Therefore, the optical contrast method arises as the most suitable and fast technique to estimate the thickness of hBN nanosheets. Full article
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Open AccessArticle
Identification of Catalposide Metabolites in Human Liver and Intestinal Preparations and Characterization of the Relevant Sulfotransferase, UDP-glucuronosyltransferase, and Carboxylesterase Enzymes
Pharmaceutics 2019, 11(7), 355; https://doi.org/10.3390/pharmaceutics11070355 (registering DOI) -
Abstract
Catalposide, an active component of Veronica species such as Catalpa ovata and Pseudolysimachion lingifolium, exhibits anti-inflammatory, antinociceptic, anti-oxidant, hepatoprotective, and cytostatic activities. We characterized the in vitro metabolic pathways of catalposide to predict its pharmacokinetics. Catalposide was metabolized to catalposide sulfate (M1), [...] Read more.
Catalposide, an active component of Veronica species such as Catalpa ovata and Pseudolysimachion lingifolium, exhibits anti-inflammatory, antinociceptic, anti-oxidant, hepatoprotective, and cytostatic activities. We characterized the in vitro metabolic pathways of catalposide to predict its pharmacokinetics. Catalposide was metabolized to catalposide sulfate (M1), 4-hydroxybenzoic acid (M2), 4-hydroxybenzoic acid glucuronide (M3), and catalposide glucuronide (M4) by human hepatocytes, liver S9 fractions, and intestinal microsomes. M1 formation from catalposide was catalyzed by sulfotransferases (SULTs) 1C4, SULT1A1*1, SULT1A1*2, and SULT1E1. Catalposide glucuronidation to M4 was catalyzed by gastrointestine-specific UDP-glucuronosyltransferases (UGTs) 1A8 and UGT1A10; M4 was not detected after incubation of catalposide with human liver preparations. Hydrolysis of catalposide to M2 was catalyzed by carboxylesterases (CESs) 1 and 2, and M2 was further metabolized to M3 by UGT1A6 and UGT1A9 enzymes. Catalposide was also metabolized in extrahepatic tissues; genetic polymorphisms of the carboxylesterase (CES), UDP-glucuronosyltransferase (UGT), and sulfotransferase (SULT) enzymes responsible for catalposide metabolism may cause inter-individual variability in terms of catalposide pharmacokinetics. Full article
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Open AccessArticle
Design for Novel Hot-Work Die Steel by Thermodynamic Calculation and Microstructural Examination
Metals 2019, 9(7), 805; https://doi.org/10.3390/met9070805 (registering DOI) -
Abstract
In this paper, a new type of hot-work die steel with excellent high-temperature mechanical properties at 700 °C was designed based on the traditional 25Cr3Mo3NiNb steel with the help of Thermo-calc software. The effects of C, Cr, Mo, W and V on the [...] Read more.
In this paper, a new type of hot-work die steel with excellent high-temperature mechanical properties at 700 °C was designed based on the traditional 25Cr3Mo3NiNb steel with the help of Thermo-calc software. The effects of C, Cr, Mo, W and V on the types and mass fractions of carbides were studied. Phase diagram calculation revealed that with the increase of V and W contents and the decrease of Cr content, the precipitation temperature and the mass fraction of M23C6 carbides decreased. Meanwhile, the mass fraction of MC carbides increased as the Mo content decreased. Based on the thermodynamic calculation, new material 25Cr3Mo2NiWVNb steel was designed. Compared to the 25Cr3Mo3NiNb steel, more finely dispersed MC and M2C carbides with high thermal stability, as well as fewer M23C6 carbides with low thermal stability, were precipitated in the new steel. The high-temperature tensile showed that the new steel showed high thermal stability and strength even at 700 °C. The high-temperature strengthening effect might be ascribed to the fine and stable nano-scale MC and M2C carbides which precipitated during tempering. Full article
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