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Open AccessArticle
Novel Cucurbitane Triterpenes from the Tubers of Hemsleya amabilis with Their Cytotoxic Acitivity
Molecules 2019, 24(2), 331; https://doi.org/10.3390/molecules24020331 (registering DOI) -
Abstract
Chemical research of the medicinal plant Hemsleya amabilis (Cucurbitaceae) yielded five new cucurbitane-type triterpenes hemslelis A–E (15) by silica gel column, ODS column, and semi-HPLC techniques. Their structures were determined by spectroscopic analysis and examined alongside existing data from
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Chemical research of the medicinal plant Hemsleya amabilis (Cucurbitaceae) yielded five new cucurbitane-type triterpenes hemslelis A–E (15) by silica gel column, ODS column, and semi-HPLC techniques. Their structures were determined by spectroscopic analysis and examined alongside existing data from prior studies. Compounds 15 were evaluated for their cytotoxic activities against three human tumor cell lines, Hela, HCT-8, and HepG-2, with the IC50 ranging from 5.9 to 33.9 μM compared to Cisplatin. Full article
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Open AccessArticle
Visualization of High-Dimensional Data by Pairwise Fusion Matrices Using t-SNE
Symmetry 2019, 11(1), 107; https://doi.org/10.3390/sym11010107 (registering DOI) -
Abstract
We applied t-distributed stochastic neighbor embedding (t-SNE) to visualize Urdu handwritten numerals (or digits). The data set used consists of 28 × 28 images of handwritten Urdu numerals. The data set was created by inviting authors from different categories of native Urdu speakers.
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We applied t-distributed stochastic neighbor embedding (t-SNE) to visualize Urdu handwritten numerals (or digits). The data set used consists of 28 × 28 images of handwritten Urdu numerals. The data set was created by inviting authors from different categories of native Urdu speakers. One of the challenging and critical issues for the correct visualization of Urdu numerals is shape similarity between some of the digits. This issue was resolved using t-SNE, by exploiting local and global structures of the large data set at different scales. The global structure consists of geometrical features and local structure is the pixel-based information for each class of Urdu digits. We introduce a novel approach that allows the fusion of these two independent spaces using Euclidean pairwise distances in a highly organized and principled way. The fusion matrix embedded with t-SNE helps to locate each data point in a two (or three-) dimensional map in a very different way. Furthermore, our proposed approach focuses on preserving the local structure of the high-dimensional data while mapping to a low-dimensional plane. The visualizations produced by t-SNE outperformed other classical techniques like principal component analysis (PCA) and auto-encoders (AE) on our handwritten Urdu numeral dataset. Full article
Open AccessEditorial
Molecular Modeling in Drug Design
Molecules 2019, 24(2), 321; https://doi.org/10.3390/molecules24020321 (registering DOI) -
Abstract
This Special Issue contains thirteen articles that provide a vivid snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges [...] Full article
Open AccessArticle
Partial Characterization, the Immune Modulation and Anticancer Activities of Sulfated Polysaccharides from Filamentous Microalgae Tribonema sp.
Molecules 2019, 24(2), 322; https://doi.org/10.3390/molecules24020322 (registering DOI) -
Abstract
Recently, Tribonema sp., a kind of filamentous microalgae, has been studied for biofuel production due to its accumulation of triacylglycerols. However, the polysaccharides of Tribonema sp. and their biological activities have rarely been reported. In this paper, we extracted sulfated polysaccharides from Tribonema
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Recently, Tribonema sp., a kind of filamentous microalgae, has been studied for biofuel production due to its accumulation of triacylglycerols. However, the polysaccharides of Tribonema sp. and their biological activities have rarely been reported. In this paper, we extracted sulfated polysaccharides from Tribonema sp. (TSP), characterized their chemical composition and structure, and determined their immunostimulation and anticancer activities on RAW264.7 macrophage cells and HepG2 cells. The results showed that TSP is a sulfated polysaccharide with a Mw of 197 kDa. TSP is a heteropolysaccharide that is composed mainly of galactose. It showed significant immune-modulatory activity by stimulating macrophage cells, such as upregulating interleukin 6 (IL-6), interleukin 10 (IL-10), and tumor necrosis factor α (TNF-α). In addition, TSP also showed significant dose-dependent anticancer activity (with an inhibition rate of up to 66.8% at 250 µg/mL) on HepG2 cells as determined by the 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The cycle analysis indicated that the anticancer activity of TSP is mainly the result of induced cell apoptosis rather than affecting the cell cycle and mitosis of HepG2 cells. These findings suggest that TSP might have potential as an anticancer resource, but further research is needed, especially in vivo experiments, to explore the anticancer mechanism of TSP. Full article
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Open AccessArticle
Development and Validation of an Analytical Method Based on HPLC-ELSD for the Simultaneous Determination of Rosmarinic Acid, Carnosol, Carnosic Acid, Oleanolic Acid and Ursolic Acid in Rosemary
Molecules 2019, 24(2), 323; https://doi.org/10.3390/molecules24020323 (registering DOI) -
Abstract
The safety, efficacy and stability of natural antioxidants have been the focus of research in the food industry, with the aim of rapidly analyzing and controlling the quality of rosemary and its extracts, a novel analytical method involving high-performance liquid chromatography with evaporative
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The safety, efficacy and stability of natural antioxidants have been the focus of research in the food industry, with the aim of rapidly analyzing and controlling the quality of rosemary and its extracts, a novel analytical method involving high-performance liquid chromatography with evaporative light scattering detection (HPLC-ELSD) was developed for the simultaneous determination of rosmarinic acid, carnosol, carnosic acid, oleanolic acid and ursolic acid in rosemary. Chromatographic separation was conducted with gradient elution mode by using a Zorbax SB-C18 column (4.6 mm × 250 mm, 5 μm) with mobile phases of methanol and 0.6% acetic acid. The drift tube temperature of ELSD was 70 °C, and the pressure of nebulizer nitrogen gas was 40 Psi. The method developed has high sensitivity (with limits of detection from 1.3 to 8.6 μg/mL), acceptable linearity over the tested concentrations (with correlation coefficients from 0.991 to 0.999), good repeatability (with intra- and inter-day CV less than 3.1% for all analytes) and satisfactory accuracy (with recovery between 95.5% and 100.8%). The method has been demonstrated as a powerful tool for the functional ingredients analysis and quality control of rosemary and its extracts in a cost- and time-effective manner. Full article
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Open AccessArticle
Large Pore Mesoporous Silica and Organosilica Nanoparticles for Pepstatin A Delivery in Breast Cancer Cells
Molecules 2019, 24(2), 332; https://doi.org/10.3390/molecules24020332 (registering DOI) -
Abstract
(1) Background: Nanomedicine has recently emerged as a new area of research, particularly to fight cancer. In this field, we were interested in the vectorization of pepstatin A, a peptide which does not cross cell membranes, but which is a potent inhibitor of
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(1) Background: Nanomedicine has recently emerged as a new area of research, particularly to fight cancer. In this field, we were interested in the vectorization of pepstatin A, a peptide which does not cross cell membranes, but which is a potent inhibitor of cathepsin D, an aspartic protease particularly overexpressed in breast cancer. (2) Methods: We studied two kinds of nanoparticles. For pepstatin A delivery, mesoporous silica nanoparticles with large pores (LPMSNs) and hollow organosilica nanoparticles (HOSNPs) obtained through the sol–gel procedure were used. The nanoparticles were loaded with pepstatin A, and then the nanoparticles were incubated with cancer cells. (3) Results: LPMSNs were monodisperse with 100 nm diameter. HOSNPs were more polydisperse with diameters below 100 nm. Good loading capacities were obtained for both types of nanoparticles. The nanoparticles were endocytosed in cancer cells, and HOSNPs led to the best results for cancer cell killing. (4) Conclusions: Mesoporous silica-based nanoparticles with large pores or cavities are promising for nanomedicine applications with peptides. Full article
Open AccessArticle
Research on the Risk Assessment of Qingdao Marine Disaster Based on Flooding
Sustainability 2019, 11(2), 468; https://doi.org/10.3390/su11020468 (registering DOI) -
Abstract
The risk of marine disasters based on flooding is one of the most significant natural disasters in coastal zones. It can be said that flooding in coastal zones has typical sea–land characteristics. Yet, relatively little research has been done in this area. Thus,
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The risk of marine disasters based on flooding is one of the most significant natural disasters in coastal zones. It can be said that flooding in coastal zones has typical sea–land characteristics. Yet, relatively little research has been done in this area. Thus, by using the characteristics of marine disaster risk based on flooding in Qingdao and combining marine science and land science methods, this paper constructs a targeted indicator system for the flooding risk from marine disasters from the perspectives of the disaster natural chain and flooding process. According to the results, the Integrated Risk Index of marine disasters based on flooding in Qingdao is 0.3694, which represents a medium risk level for natural disasters in China’s major coastal areas. The first- and third-level indicators with large contribution rates are almost all natural indicators. This indicates that the natural disaster process and disaster chain greatly affect the flooding disaster risk in Qingdao. However, although natural factors play large roles in the risk of disaster, preventive methods implemented by humans can still have a positive effect on disaster reduction. Therefore, human society should still proceed with understanding disasters from natural processes, change their passive response to active adaptation, and actively strengthen preventive measures to alleviate the adverse impacts of increasingly serious natural disasters. Full article
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Open AccessArticle
Synthesis, In Silico, and In Vitro Evaluation of Long Chain Alkyl Amides from 2-Amino-4-Quinolone Derivatives as Biofilm Inhibitors
Molecules 2019, 24(2), 327; https://doi.org/10.3390/molecules24020327 (registering DOI) -
Abstract
Infection from multidrug resistant bacteria has become a growing health concern worldwide, increasing the need for developing new antibacterial agents. Among the strategies that have been studied, biofilm inhibitors have acquired relevance as a potential source of drugs that could act as a
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Infection from multidrug resistant bacteria has become a growing health concern worldwide, increasing the need for developing new antibacterial agents. Among the strategies that have been studied, biofilm inhibitors have acquired relevance as a potential source of drugs that could act as a complement for current and new antibacterial therapies. Based on the structure of 2-alkyl-3-hydroxy-4-quinolone and N-acylhomoserine lactone, molecules that act as mediators of quorum sensing and biofilm formation in Pseudomonas aeruginosa, we designed, prepared, and evaluated the biofilm inhibition properties of long chain amide derivatives of 2-amino-4-quinolone in Staphylococcus aureus and P. aeruginosa. All compounds had higher biofilm inhibition activity in P. aeruginosa than in S. aureus. Particularly, compounds with an alkyl chain of 12 carbons exhibited the highest inhibition of biofilm formation. Docking scores and molecular dynamics simulations of the complexes of the tested compounds within the active sites of proteins related to quorum sensing had good correlation with the experimental results, suggesting the diminution of biofilm formation induced by these compounds could be related to the inhibition of these proteins. Full article
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Open AccessArticle
Implementation Schemes for Electric Bus Fleets at Depots with Optimized Energy Procurements in Virtual Power Plant Operations
World Electr. Veh. J. 2019, 10(1), 5; https://doi.org/10.3390/wevj10010005 (registering DOI) -
Abstract
For the purpose of utilizing electric bus fleets in metropolitan areas and with regard to providing active energy management at depots, a profound understanding of the transactions between the market entities involved in the charging process is given. The paper examines sophisticated charging
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For the purpose of utilizing electric bus fleets in metropolitan areas and with regard to providing active energy management at depots, a profound understanding of the transactions between the market entities involved in the charging process is given. The paper examines sophisticated charging strategies with energy procurements in joint market operation. Here, operation procedures and characteristics of a depot including the physical layout and utilization of appropriate charging infrastructure are investigated. A comprehensive model framework for a virtual power plant (VPP) is formulated and developed to integrate electric bus fleets in the power plant portfolio, enabling the provision of power system services. The proposed methodology is verified in numerical analysis by providing optimized dispatch schedules in day-ahead and intraday market operations. Full article
Open AccessReview
Modulation of the Endocannabinoid System Following Central Nervous System Injury
Int. J. Mol. Sci. 2019, 20(2), 388; https://doi.org/10.3390/ijms20020388 (registering DOI) -
Abstract
Central nervous system (CNS) injury, such as stroke or trauma, is known to increase susceptibility to various infections that adversely affect patient outcomes (CNS injury-induced immunodepression—CIDS). The endocannabinoid system (ECS) has been shown to have immunoregulatory properties. Therefore, the ECS might represent a
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Central nervous system (CNS) injury, such as stroke or trauma, is known to increase susceptibility to various infections that adversely affect patient outcomes (CNS injury-induced immunodepression—CIDS). The endocannabinoid system (ECS) has been shown to have immunoregulatory properties. Therefore, the ECS might represent a druggable target to overcome CIDS. Evidence suggests that cannabinoid type 2 receptor (CB2R) activation can be protective during the early pro-inflammatory phase after CNS injury, as it limits neuro-inflammation and, therefore, attenuates CIDS severity. In the later phase post CNS injury, CB2R inhibition is suggested as a promising pharmacologic strategy to restore immune function in order to prevent infection. Full article
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Open AccessArticle
Place vs. Node Transit: Planning Policies Revisited
Sustainability 2019, 11(2), 477; https://doi.org/10.3390/su11020477 (registering DOI) -
Abstract
A core contemporary planning approach is the promotion of transit-oriented developments (TODs) and in recent times cities have committed substantial financial investment to encourage sustainable precincts around public transport. Evaluation of the success of TODs is key for continuing the planning efforts. A
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A core contemporary planning approach is the promotion of transit-oriented developments (TODs) and in recent times cities have committed substantial financial investment to encourage sustainable precincts around public transport. Evaluation of the success of TODs is key for continuing the planning efforts. A frequently applied framework for characterizing TODs draws on Bertolini’s Node-Place (N-P) model, enriched through application in various contexts. We offer here an extension to the N-P model, using a case study in a low-density city, Perth, Western Australia. A typology of railway stations is developed using 43 indicators and then linear models are applied to ascertain the association between patronage and station precinct features. The results show that various types of measures are required to increase public transport ridership for the four clusters that emerged from the analysis. Density alone does not lead to increased use of public transport; it must be associated with city-wide accessibility, as well as access/egress to and from the station. Full article
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