Synthesis of Tapioca Cellulose-based Poly(amidoxime) Ligand for Removal of Heavy Metal Ions

Poly(acrylonitrile)/cellulose block copolymer (PAN-b-cell) was prepared by using a free radical initiating process and then the nitrile functional groups of the PAN blocks of the copolymers were transformed into amidoxime ligands. The resulting poly(amidoxime) ligands could complex with heavy metal ions; for example, the reflectance spectra of the [Cu -ligand]ⁿ⁺ was found to be at the highest absorbance, about 94%, at pH 6. The pH was the key parameter for metal ions sensing by the ligand. The adsorption capacity for copper was very good, 272 mg g^?1, with a fast adsorption rate (t_1/2 = 10 min). The adsorption capacities for other heavy metal ions such as Fe³⁺, Cr³⁺, Co³⁺ and Ni²⁺ were also good, being 242, 219, 201 and 195 mg g^?1, respectively, at pH 6. The heavy metal ions removal efficiency from water was 98% at low concentration. The data proved that the heavy metal ions adsorption onto the polymer ligands were well fitted with the Langmuir isotherm model (R²>0.99), which suggests that the cellulose-based adsorbent surface namely the poly(amidoxime) ligand, was homogenous and a monolayer. The reusability was examined by a sorption/desorption process for six cycles and the extraction efficiency was determined. This new adsorbent could be reused for 6 cycles without any significant loss in its original removal function.     

Influence of Auxiliary Equation on Wave Functions for Time-Dependent Pauli Equation in Presence of Aharonov-Bohm Effect

Invariant operator method for discrete or continuous spectrum eigenvalue and unitary transformation approach are employed to study the two-dimensional time-dependent Pauli equation in presence of the Aharonov-Bohm effect （AB） and external scalar potential. For the spin particles the problem with the magnetic field is that it introduces a singularity into wave equation at the origin. A physical motivation is to replace the zero radius flux tube by one of radius R, with the additional condition that the magnetic field be confined to the surface of the tube, and then taking the limit R → 0 at the end of the computations. We point that the invariant operator must contain the step function θ（r - R）. Consequently, the problem becomes more complicated. In order to avoid this dimculty, we replace the radius R by ρ（t）R, where ρ（t） is a positive time-dependent function. Then at the end of calculations we take the limit R →0. The qualitative properties for the invariant operator spectrum are described separately for the different values of the parameter C appearing in the nonlinear auxiliary equation satisfied by p（t）, i.e., C 〉 0, C = 0, and C 〈0. Following the C＇s values the spectrum of quantum states is discrete （C 〉 0） or continuous （C ≤ 0）.     

Measurement of photo-fission yields and photo-neutron cross-sections in 209Bi with 50 and 65 MeV bremsstrahlung

The photo-fission yields and photo-neutron cross-sections of ( $ \gamma$ , 3n) and ( $ \gamma$ , 4n) on ²⁰⁹Bi induced by 50 and 65MeV bremsstrahlung have been measured by using a recoil catcher and an off-line $ \gamma$ -ray spectrometric technique. The mass-yield distribution of fission products in ²⁰⁹Bi induced by bremsstrahlung photons from the present work and literature data in the energy range 28-85MeV is symmetric around 103 mass units. However, the full width at half maximum of the yields distribution increases from 19 mass units at 28-40MeV to 23 mass units at 85MeV. The ( $ \gamma$ , 3n) reaction cross-section in the 50MeV and the ( $ \gamma$ , 4n) reaction cross-section in the 50 and 65MeV bremsstrahlung-induced reaction of ²⁰⁹Bi were determined for the first time.     

Pharmacophore-Based Virtual Screening,Quantum Mechanics Calculations,and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD

Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with an unusually high fatality rate. The N-terminal domain (NTD) of receptor-binding S1 subunit of coronavirus spike (S) proteins can recognize a variety of host protein and mediates entry into human host cells. Blocking the entry by targeting the S1-NTD of the virus can facilitate the development of effective antiviral drug candidates against the pathogen. Therefore, the study has been designed to identify effective antiviral drug candidates against the MERS-CoV by targeting S1-NTD. Initially, a structure-based pharmacophore model (SBPM) to the active site (AS) cavity of the S1-NTD has been generated, followed by pharmacophore-based virtual screening of 11,295 natural compounds. Hits generated through the pharmacophore-based virtual screening have re-ranked by molecular docking and further evaluated through the ADMET properties. The compounds with the best ADME and toxicity properties have been retrieved, and a quantum mechanical (QM) based density-functional theory (DFT) has been performed to optimize the geometry of the selected compounds. Three optimized natural compounds, namely Taiwanhomoflavone B (Amb23604132), 2,3-Dihydrohinokiflavone (Amb23604659), and Sophoricoside (Amb1153724), have exhibited substantial docking energy >−9.00 kcal/mol, where analysis of frontier molecular orbital (FMO) theory found the low chemical reactivity correspondence to the bioactivity of the compounds. Molecular dynamics (MD) simulation confirmed the stability of the selected natural compound to the binding site of the protein. Additionally, molecular mechanics generalized born surface area (MM/GBSA) predicted the good value of binding free energies (ΔG bind) of the compounds to the desired protein. Convincingly, all the results support the potentiality of the selected compounds as natural antiviral candidates against the MERS-CoV S1-NTD.     

Design,synthesis, in silico and biological evaluation of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazine carboxamides

A series of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazinecarboxamide derivatives has been successfully designed and synthesized to evaluate their potential as carbonic anhydrase (CA) inhibitors. The inhibitory potential of synthesized compounds against human CAI and CAII was evaluated. Compounds 3a–n exhibited \(\hbox {IC}_{50}\) values between \(1.89{-}415.1\,\upmu \hbox {M}\) against CAI and \(0.62{-}66.9\,\upmu \hbox {M}\) against CAII. Compound 3g was the most active inhibitor, with an \(\hbox {IC}_{50}\) value of \(0.62\,\upmu \hbox {M}\) against CAII. Molecular docking studies of compound 3g with CAII showed this compound fits nicely in the active site of CAII and it interacts with the zinc ion (\(\hbox {Zn}^{2+}\)) along with three histidine residues in the active site. Molecular dynamics simulation studies of compound 3g complexed with CAII also showed essential interactions which were maintained up to 40 ns of simulation. In vivo sub-acute toxicity study using 3g (300 mg/kg) was found non-toxic in adult Wistar rats.     

Safety assessments of subcutaneous doses of aragonite calcium carbonate nanocrystals in rats

Calcium carbonate nanoparticles have shown promising potentials in the delivery of drugs and metabolites. There is however, a paucity of information on the safety of their intentional or accidental over exposures to biological systems and general health safety. To this end, this study aims at documenting information on the safety of subcutaneous doses of biogenic nanocrystals of aragonite polymorph of calcium carbonate derived from cockle shells (ANC) in Sprague-Dawley (SD) rats. ANC was synthesized using the top-down method, characterized using the transmission electron microscopy and field emission scanning electron microscope and its acute and repeated dose 28-day trial toxicities were evaluated in SD rats. The results showed that the homogenous 30 ± 5 nm-sized spherical pure aragonite nanocrystals were not associated with mortality in the rats. Severe clinical signs and gross and histopathological lesions, indicating organ toxicities, were recorded in the acute toxicity (29,500 mg/m²) group and the high dose (5900 mg/m²) group of the repeated dose 28-day trial. However, the medium- (590 mg/m² body weight) and low (59 mg/m²)-dose groups showed moderate to mild lesions. The relatively mild lesions observed in the low toxicity dosage group marked the safety margin of ANC in SD rats. It was concluded from this study that the toxicity of CaCO₃ was dependent on the particulate size (30 ± 5 nm) and concentration and the route of administration used.     

Mechanical and thermodynamical stability of BiVO_4 polymorphs using first-principles study

First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different polymorphs of BiVO_4 are performed using Bender-type plane/wave ultrasoft pseudopotentials within the generalized gradient approximation(GGA) in the frame of density functional theory(DFT). The calculated structural and electronic properties are consistent with the previous theoretical and experimental results. The electronic structures reveal that m-BiVO_4, opBiVO_4, and st-BiVO_4 have indirect band gaps, on the other hand, zt-BiVO_4 has a direct band gap. From the DOS and Mulliken's charge analysis, it is observed that only m-BiVO_4 has 6s~2Bi lone pair. Bond population analysis indicates that st-BiVO_4 shows a more ionic nature and a similar result is obtained from the elastic properties. From the elastic properties, it is observed that st-BiVO_4 is more mechanically stable than the others. st-BiVO_4 is more ductile and useful for high electro-optical and electro-mechanical coupling devices. Our calculated thermodynamic properties confirm the similar characteristics found from electronic and elastic properties. m-BiVO_4 is useful as photocatalysts, solid state electrolyte,and electrode and other polymorphs are applicable in electronic device fabrications.     

Optical modelling of P3HT:PC<Subscript>71</Subscript>BM semi-transparent organic solar cell

The optical properties of a novel semi-transparent organic solar cell were investigated both experimentally and by transfer matrix modelling to maximize photocurrent generation. The effect of multilayer anode thickness and illumination direction was studied. Bottom illumination was shown to provide enhanced exciton generation and increased photocurrent. Changing the multilayer anode thickness also influenced the device reflectance and photocurrent generation.     

Fabrication and characterization of jute fabrics reinforced polypropylene-based composites: effects of ionizing radiation and disaccharide (sucrose)

Composites were prepared successfully by compression molding technique using jute fabrics (reinforcing agent) and polypropylene (matrix). Jute fabrics were treated with disaccharide (sucrose) solution and composites were fabricated with the treated fabric and polypropylene. The fiber content of the prepared composites was 40% by weight. It was found that the sucrose (2% solution) decreased the tensile strength (TS) and elongation at break about 6% and 37%, respectively, but tensile modulus and impact strength improved about 27% and 32%, respectively. When gamma radiation was applied through the untreated and treated composites the mechanical properties were improved much higher in non-treated Jute/PP-based composites than that of sucrose treated composites. For 5.0?kGy gamma dose the highest mechanical properties were observed for non-treated composites. At 5.0?kGy gamma dose the improvement of TS was 14% and 2% for non-treated and sucrose treated composites, respectively. The water uptake property of the sucrose treated composites was performed up to 10 days and composites absorbed 18% water. The functional groups of the both composites were analyzed by Fourier transform infrared spectroscopy machine. The scanning electron microscopic images of the both composites were taken for the surface and fiber adhesion analysis.     

A Fluorine-19 Magnetic Resonance Probe,Shiga-Y5, Downregulates Thioredoxin-Interacting Protein Expression in the Brain of a Mouse Model of Alzheimer’s Disease

Thioredoxin-interacting protein (TXNIP) is involved in multiple disease-associated functions related to oxidative stress, especially by inhibiting the anti-oxidant- and thiol-reducing activity of thioredoxin (TXN). Shiga-Y5 (SY5), a fluorine-19 magnetic resonance probe for detecting amyloid-β deposition in the brain, previously showed therapeutic effects in a mouse model of Alzheimer’s disease; however, the mechanism of action of SY5 remains unclear. SY5 passes the blood–brain barrier and then undergoes hydrolysis to produce a derivative, Shiga-Y6 (SY6), which is a TXNIP-negative regulator. Therefore, this study investigates the therapeutic role of SY5 as the prodrug of SY6 in the thioredoxin system in the brain of a mouse model of Alzheimer’s disease. The intraperitoneal injection of SY5 significantly inhibited TXNIP mRNA (p = 0.0072) and protein expression (p = 0.0143) induced in the brain of APP/PS1 mice. In contrast, the levels of TXN mRNA (p = 0.0285) and protein (p = 0.0039) in the brain of APP/PS1 mice were increased after the injection of SY5. The ratio of TXN to TXNIP, which was decreased (p = 0.0131) in the brain of APP/PS1 mice, was significantly increased (p = 0.0072) after the injection of SY5. These results suggest that SY5 acts as a prodrug of SY6 in targeting the thioredoxin system and could be a potential therapeutic compound in oxidative stress-related diseases in the brain.