Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics

Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. In the present study, a ligand-based pharmacophore model was generated from a dataset of well-known active small molecule Hpse inhibitors which were observed to display favorable PK properties. The compounds from the InterBioScreen database of natural (69,034) and synthetic (195,469) molecules were first filtered for their drug-likeness and the pharmacophore model was used to screen the drug-like database. The compounds acquired from screening were subjected to molecular docking with Heparanase, where two molecules used in pharmacophore generation were used as reference. From the docking analysis, 33 compounds displayed higher docking scores than the reference and favorable interactions with the catalytic residues. Complex interactions were further evaluated by molecular dynamics simulations to assess their stability over a period of 50 ns. Furthermore, the binding free energies of the 33 compounds revealed 2 natural and 2 synthetic compounds, with better binding affinities than reference molecules, and were, therefore, deemed as hits. The hit compounds presented from this in silico investigation could act as potent Heparanase inhibitors and further serve as lead scaffolds to develop compounds targeting Heparanase upregulation in cancer.     

Selective Capture and Identification of Methicillin-Resistant Staphylococcus aureus by Combining Aptamer-Modified Magnetic Nanoparticles and Mass Spectrometry

A nucleic acid aptamer that specifically recognizes methicillin-resistant Staphylococcus aureus (MRSA) has been immobilized on magnetic nanoparticles to capture the target bacteria prior to mass spectrometry analysis. After the MRSA species were captured, they were further eluted from the nanoparticles and identified using matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS). The combination of aptamer-based capture/enrichment and MS analysis of microorganisms took advantage of the selectivity of both techniques and should enhance the accuracy of MRSA identification. The capture and elution efficiencies for MRSA were optimized by examining factors such as incubation time, temperature, and elution solvents. The aptamer-modified magnetic nanoparticles showed a capture rate of more than 90% under the optimized condition, whereas the capture rates were less than 11% for non-target bacteria. The as-prepared nanoparticles exhibited only a 5% decrease in the capture rate and a 9% decrease in the elution rate after 10 successive cycles of utilization. Most importantly, the aptamer-modified nanoparticles revealed an excellent selectivity towards MRSA in bacterial mixtures. The capture of MRSA at a concentration of 10² CFU/mL remained at a good percentage of 82% even when the other two species were at 10⁴ times higher concentration (10⁶ CFU/mL). Further, the eluted MRSA bacteria were successfully identified using MALDI mass spectrometry.     

Effect of cutting process on the stress corrosion susceptibility of AISI 304L stainless steel

During manufacturing of a component, cutting, turning, grinding, and milling operations are inevitable and these operations induce surface residual stresses. In this study, it is shown that, depending on the process employed for cutting, residual stresses generated at the cut surfaces can vary widely and they can, in turn, make the cut surfaces of austenitic stainless steel (SS) prone to stress corrosion cracking (SCC). An austenitic SS 304L plate was cut using three different procesess: bandsaw cutting, cutting using the cut-off wheel, and shearing. Surface residual stress measurement using the X-ray diffraction (XRD) technique is carried out close to the cutting edges and on the cross-section. SCC susceptibility studies were carried out as per ASTM G36 in 45% boiling magnesium chloride solution. Optical microscopic examination showed the presence of cracks, and confocal microscopy was used to measure the depth of cracks. The study confirmed that high tensile residual stresses present in the cut surfaces produced by cut-off wheel and shear cutting make the surfaces susceptible to SCC while the surfaces produced by bandsaw cutting are resistant to SCC. Hence, it is shown that there is a definite risk of SCC for product forms of austenitic SS with cut surfaces produced using cutting processes that generate high tensile residual stresses stored for a long period of time in a susceptible environment.     

Adsorption of anionic dye on eco-friendly synthesised reduced graphene oxide anchored with lanthanum aluminate: Isotherms,kinetics and statistical error analysis

In the present study we made an effort to deploy eco-friendly synthesized reduced graphene oxide/Lanthanum Alluminate nanocomposites (RGO-LaAlO₃) and Lanthanum Alluminate (LaAlO₃) as adsorbents to remove dye from the synthetic media. XRD, SEM, BET surface area and EDX have been used to characterize the above-mentioned adsorbents. The impacts of different factors like adsorbent dosage, the concentration of adsorbate and PH on adsorption were studied. The best fit linear and nonlinear equations for the adsorption isotherms and kinetic models had been examined. The sum of the normalized errors and the coefficient of determination were used to determine the best fit model. The experimental data were more aptly fitted for nonlinear forms of isotherms and kinetic equations. Pseudo-second-order and Freundlich isotherm model fits the equilibrium data satisfactorily. Methyl orange (MO) has been used as model dye pollutant and maximum adsorption capacity was found to be 469.7 and 702.2 mg g^?1 for LaAlO₃ and RGO-LaAlO₃, respectively.     

Experimental investigation of Co and Fe-Doped CuO nanostructured electrode material for remarkable electrochemical performance

The current research work presents a facile and cost–effective co-precipitation method to prepare doped (Co & Fe) CuO and undoped CuO nanostructures without usage of any type of surfactant or capping agents. The structural analysis reveals monoclinic crystal structure of synthesized pure CuO and doped-CuO nanostructures. The effect of different morphologies on the performance of supercapacitors has been found in CV (cyclic voltammetry) and GCD (galvanic charge discharge) investigations. The specific capacitances have been obtained 156 (±5) Fg^?1, 168(±5) Fg^?1 and 186 (±5) Fg^?1 for CuO, Co-doped CuO and Fe-doped CuO electrodes, respectively at scan rate of 5 mVs^?1, while it is found to be 114 (±5) Fg^?1, 136 (±5) Fg^?1 and 170 (±5) Fg^?1 for CuO, Co–CuO and Fe–CuO, respectively at 0.5 Ag^-1 as calculated from the GCD. The super capacitive performance of the Fe–CuO nanorods is mainly attributed to the synergism that evolves between CuO and Fe metal ion. The Fe-doped CuO with its nanorods like morphology provides superior specific capacitance value and excellent cyclic stability among all studied nanostructured electrodes. Consequently, it motivates to the use of Fe-doped CuO nanostructures as electrode material in the next generation energy storage devices.     

Mesoporous electroactive silver doped calcium borosilicates: Structural,antibacterial and myogenic potential relationship of improved bio-ceramics

In this work improved electroactive mesoporous Ag-doped bio-ceramics for medical usages are developed, examining their structural, electrical, in-vitro bioactivity, cell cultures and antibacterial properties against various classical pathogenic bacteria. Ag-containing mesoporous bio-ceramics (MBCs): xmol%Ag₂O - (100-x)[45.8CaO-8.4B₂O₃-45.8SiO₂] where x = 2, 5, 7.5 and 10 were synthesized through a sol-gel method. The small angle X-ray scattering and electron microscopy studies reveal the embedment of silver nanoparticles in the samples. Existence of silver as Ag⁺/Ag⁰ forms in the samples is confirmed by X-ray photoelectron spectroscopy. The N₂ adsorption-desorption analysis evidence the mesoporous structure of the samples. The electrical conductivity of samples increases from 5.4 x 10^?8 S cm^?1 for x = 2 to 1.9 x 10^?6 S cm^?1 for x = 7.5 and then decreases to 0.9 x 10^?6 S cm^?1 for x = 10 at 110 °C. In vitro bioactivity studies revealed that Ag-containing MBCs hold the bone-like hydroxyapatite formation after immersion in human blood plasma like-solution such as Dulbecco's Modi?ed Eagle's Medium. The antibacterial effect of samples against pathogenic bacteria (S. aureus, E. coli, P. monas aeruginosa, and B. cereus) increases with Ag concentration (x = 7.5) and then decreases with Ag content (x = 10). Antibacterial effect is greater for the sample with high electrical conductivity. The cell culture studies evidence not considerable cytotoxic effects for Ag-containing MBCs. Finally, the C2C12 myoblast cell culture studies reveal the significant cell growths and differentiation (myogenesis) for high electrical conducting Ag-containing MBCs.     

Effect of gamma irradiation on structural,morphological and optical properties of thermal spray pyrolysis deposited CuO thin film

This study reports the influences of gamma irradiation (GI) in the range of 20–100 kGy on CuO thin films via thermal spray pyrolysis technique on the glass substrates. The results demonstrate significant influences of GI on the crystallographic, microstructural and optical characteristics of CuO thin films. The obtained XRD results showed that the crystallinity of the films deteriorates by gradually decreasing crystallite size (from 59.13 to 46 nm) as applied gamma doses increases. However, the basic monoclinic crystal structure remains same. The dislocation density and lattice strain increased with the rise of GI absorbed dose due to the creation of defects. The values of number of crystallites per unit surface area increased as dose increased indicating the abundance of crystallization of nano CuO thin films. A UV–Vis–NIR spectrophotometer was utilized to determine the optical properties and obtained results indicated that the optical energy band gap (OBG) energies reduced from 2.00 to 1.72 eV as the doses increased from 0 to 100 kGy. No distinctions of the monoclinic phase of virgin CuO thin film have been perceived under applied absorbed doses, notwithstanding the slight deterioration of the crystallinity and narrowing the OBG.     

Effect of TiO2 Nano-Filler on Electrical Properties of Na+ Ion Conducting PEO/PVDF Based Blended Polymer Electrolyte

Journal of Inorganic and Organometallic Polymers and Materials - Nanocomposite polymer electrolyte (NCPE) films based on a blend of two polymers poly (ethylene oxide) (PEO) and poly (vinylidene...     

Carbon-based TiO2-x heterostructure nanocomposites for enhanced photocatalytic degradation of dye molecules

Application of brown titanium dioxide (TiO_2-x) and its modified composite forms in the photocatalytic decomposition of organic pollutants in the environment is a promising way to provide solutions for environmental redemption. Herein, we report the synthesis of effective and stable TiO_2-x nanoparticles with g-C₃N₄, RGO, and multiwalled carbon nanotubes (CNTs) using a simple hydrothermal method. Among all the as-synthesized samples, excellent photocatalytic degradation activity was observed for RGO-TiO_2-x nanocomposite with high rate constants of 0.075 min^?1_, 0.083 min^?1 and 0.093 min^?1 for methylene blue, rhodamine-B, and rosebengal dyes under UV–Visible light irradiation, respectively. The altered bandgap (1.8 eV) and the large surface area of RGO-TiO_2-x nanocomposite impacts on both absorption of visible light and efficiency of photogenerated charge electron (e^?)/hole (h⁺) pair separation. This resulted in enhanced photocatalytic property of carbon-based TiO_2-x nanocomposites. A systematic study on the influence of different carbon nanostructures on the photocatalytic activity of brown TiO_2-x is carried out.