Modulating opto-electronic and magnetic responses of Mo- and Zn-adsorbed LiNbO3 (1 1 1) surface for advanced energy harvesting applications: A comprehensive study

This study aimed to comprehensively investigate the optoelectronic and magnetic properties of Mo, Zn/LiNbO₃ (1 1 1) material. The primary objectives were to understand the potential for manipulating the material's magnetism and to elucidate the origin of spin-polarized states and magnetic moments, particularly with respect to the unpaired d orbitals of Nb, Mo, and Zn atoms. To achieve these objectives, we employed the Pardew–Burke–Ernzerhof (PBE) method within the Generalized Gradient Approximation (GGA + U) framework. This computational approach allowed us to examine the optoelectronic and magnetic characteristics of the material in detail. Our research yielded several key findings that enhance our understanding of Mo, Zn/LiNbO₃ (1 1 1) material. We observed a modest improvement in the material's absorption capacity within the visible spectrum, accompanied by a discernible red-shift. Notably, our study involved the calculation of the dielectric function and refractive constant of the material, revealing a strong correlation between absorption trends and the dielectric constant. Furthermore, our investigation uncovered that Mo, Zn/LiNbO₃ (1 1 1) exhibits distinct conduction and valence bands, with p and d orbitals predominantly contributing to each, respectively. The energy gap of the material falls within a range of 0.30–1.04 eV. A particularly significant finding was the narrower band gap of Mo, Zn/LiNbO₃ (1 1 1) material, which can be attributed to the superposition of Mo-d and Zn-p orbit energy levels with O-p orbit energy levels, ultimately forming a covalent bond. Importantly, our research demonstrated the material's heightened optical absorption within the visible spectrum, suggesting its suitability for various photonic and optoelectronic applications. Additionally, we calculated a wide range of optical characteristics, including the dielectric function, absorption coefficient, energy loss, reflectivity, refractive index, extinction coefficient, and optical conductivity, providing a comprehensive assessment of the material's optical properties.     

Easily manufactured TiO2 hollow fibers for quantum dot sensitized solar cells

TiO(2) hollow fibers with high surface area were manufactured by a simple synthesis method, using natural cellulose fibers as template. The effective light scattering properties of the hollow fibers, originating from their micron size, were observed by diffuse reflectance spectroscopy. In spite of the micrometric length of the TiO(2) hollow fibers, the walls were highly porous and high surface area (78.2 m(2) g(-1)) was obtained by the BET method. TiO(2) hollow fibers alone and mixed with other TiO(2) pastes were sensitized with CdSe quantum dots (QDs) by Successive Ionic Layer Adsorption and Reaction (SILAR) and integrated as a photoanode in quantum dot sensitized solar cells (QDSCs). High power conversion efficiency was obtained, 3.24% (V(oc) = 503 mV, J(sc) = 11.92 mA cm(-2), FF = 0.54), and a clear correspondence of the cell performance with the photoanode structure was observed. The unique properties of these fibers: high surface area, effective light scattering, hollow structure to facile electrolyte diffusion and the rather high efficiencies obtained here suggest that hollow fibers can be introduced as promising nanostructures to make highly efficient quantum dot sensitized solar cells.     

Apple – biomorphic synthesis of porous ZnO nanostructures for glucose direct electrochemical biosensor

Biomorphic porous ZnO nanostructures were successfully synthesized via an aqueous sol–gel soaking process using pieces of apple flesh and skin as templates and employed for glucose direct electrochemical biosensor. The structure and morphology of ZnO nanostructures were characterized by X-ray diffraction (XRD) and scanning electron microscope (SEM). By modifying glassy carbon electrode with the biomorphic ZnO nanostructures and Nafion, two glucose biosensors were constructed and their direct electrochemistry of glucose oxidase (GOD) was successfully investigated by cyclic voltammetry (CV). The biomorphic porous ZnO nanostructures using apple skin template (S-ZnO) were more effective in facilitating the electron transfer of immobilized GOD than that of using flesh apple template (F-ZnO). This may be a result of the unique morphology and smaller average crystallite size of the S-ZnO nanostructure. GOD immobilized on Nafion-porous S-ZnO nanostructure composite display direct, reversible, and surface-controlled redox reaction with a detection limit of 10 μM, a response time of 7 s, high sensitivity of 23.4 μA/mM cm² and a fast heterogeneous electron transfer rate with a rate constant (k_s) of 3.9 s^?1. It was found that S-ZnO significantly has improved the direct electron transfer between GOD and glassy carbon electrode with good stability and reproducibility.     

Dioscin-Mediated Autophagy Alleviates MPP+-Induced Neuronal Degeneration: An In Vitro Parkinson’s Disease Model

Autophagy is a cellular homeostatic process by which cells degrade and recycle their malfunctioned contents, and impairment in this process could lead to Parkinson’s disease (PD) pathogenesis. Dioscin, a steroidal saponin, has induced autophagy in several cell lines and animal models. The role of dioscin-mediated autophagy in PD remains to be investigated. Therefore, this study aims to investigate the hypothesis that dioscin-regulated autophagy and autophagy-related (ATG) proteins could protect neuronal cells in PD via reducing apoptosis and enhancing neurogenesis. In this study, the 1-methyl-4-phenylpyridinium ion (MPP⁺) was used to induce neurotoxicity and impair autophagic flux in a human neuroblastoma cell line (SH-SY5Y). The result showed that dioscin pre-treatment counters MPP⁺-mediated autophagic flux impairment and alleviates MPP⁺-induced apoptosis by downregulating activated caspase-3 and BCL2 associated X, apoptosis regulator (Bax) expression while increasing B-cell lymphoma 2 (Bcl-2) expression. In addition, dioscin pre-treatment was found to increase neurotrophic factors and tyrosine hydroxylase expression, suggesting that dioscin could ameliorate MPP⁺-induced degeneration in dopaminergic neurons and benefit the PD model. To conclude, we showed dioscin’s neuroprotective activity in neuronal SH-SY5Y cells might be partly related to its autophagy induction and suppression of the mitochondrial apoptosis pathway.     

Multi‐responses optimization of simultaneous adsorption of methylene blue and malachite green dyes in binary aqueous system onto Ni:FeO(OH)‐NWs‐AC using experimental design: derivative spectrophotometry method

In this research, response surface methodology (RSM) approach using Central Composite Design (CCD) coupled by derivative spectrophotometry method was applied to develop mathematical model and optimize process parameters for simultaneous adsorption of methylene blue (MB) and malachite green (MG) from aqueous solution using Ni:FeO(OH) ‐ NWs‐AC. The optimal conditions to adsorption of MB and MG in binary mixture solution from aqueous solution were found at pH 8.0, MB concentration 20 mg L^‐1, MG concentration 20 mg L^‐1, adsorbent dosage 0.033 g and contact time 40 min. At these conditions, high adsorption efficiency (99.39% and 100.0% for MB and MG, respectively) was achieved. Among experimental equilibrium, Langmuir isotherm model fitted well with maximum monolayer adsorption capacity of 28.6 and 29.8 mg g^‐1 for MB and MG, respectively. The adsorption kinetic data followed pseudo second‐order kinetics for MB and MG dyes.     

Structure-based virtual screening to identify inhibitors against Staphylococcus aureus MurD enzyme

Structural Chemistry - The MurD enzyme of Staphylococcus aureus is an attractive drug target as it is essential and ubiquitous in bacteria but absent in mammalian cells. In the present study, we...     

Determination of Furosemide by Simple Diazotization Method in Pharmaceutical Preparations

A simple and rapid spectrophotometric method has been investigated for the determination of furosemide. The method is based upon simple diazotization reaction. The absorbance was measured at 480 nm. The method is optimized for acidity, amount of reagents required and heating time. The range of linearity was 0.4–10 μg mL^?1 of furosemide with molar absorptivity of 1.0 × 10⁴ l mol^?1 cm^?1. Standard deviation, coefficient of variance, limit of detection and limit of quantification were calculated using authentic standard of furosemide and were found to ± 0.0013,12.7%, 0.16 ppm and 0.52 ppm, respectively. The method was applied to various pharmaceutical preparations containing furosemide. The results of the investigated method for furosemide were compared with available official literature method. The results obtained by the proposed method agree well with the standard established method.     

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae,Daphnia and fish

ABSTRACT

We report new consensus models estimating acute toxicity for algae, Daphnia and fish endpoints. We assembled a large collection of 3680 public unique compounds annotated by, at least, one experimental value for the given endpoint. Support Vector Machine models were internally and externally validated following the OECD principles. Reasonable predictive performances were achieved (RMSE_ext = 0.56–0.78) which are in line with those of state-of-the-art models. The known structural alerts are compared with analysis of the atomic contributions to these models obtained using the ISIDA/ColorAtom utility. A benchmarking against existing tools has been carried out on a set of compounds considered more representative and relevant for the chemical space of the current chemical industry. Our model scored one of the best accuracy and data coverage.

Nevertheless, industrial data performances were noticeably lower than those on public data, indicating that existing models fail to meet the industrial needs. Thus, final models were updated with the inclusion of new industrial compounds, extending the applicability domain and relevance for application in an industrial context. Generated models and collected public data are made freely available.     

Asymmetric radical polymerization and copolymerization of N‐(1‐phenyldibenzosuberyl)methacrylamide and its derivative leading to optically active helical polymers

N‐(1‐Phenyldibenzosuberyl)methacrylamide (PDBSMAM) and its derivative N‐[(4‐butylphenyl)dibenzosuberyl]methacrylamide (BuPDBSMAM) were synthesized and polymerized in the presence of (+)‐ and (?)‐menthols at different temperatures. The tacticity of the polymers was estimated to be nearly 100% isotactic from the ¹H NMR spectra of polymethacrylamides derived in D₂SO₄. Poly(PDBSMAM) was not soluble in the common organic solvents, and its circular dichroism spectrum in the solid state was similar to that of the optically active poly(1‐phenyldibenzosuberyl methacrylate) (poly(PDBSMA)) with a prevailing one‐handed helicity, indicating that the poly(PDBSMAM) also has a similar helicity. Poly(BuPDBSMAM) was optically active and soluble in THF and chloroform. Its optical activity was much higher than that of the poly[N‐(triphenylmethayl)methacrylamide], suggesting that one‐handed helicity may be more efficiently induced on the poly(BuPDBSMAM). The copolymerization of BuPDBSMAM with a small amount of optically active N‐[(R)‐(+)‐1‐(1‐naphthyl)ethyl]methacrylamide, particularly in the presence of (?)‐menthol, produced a polymer with a high optical activity. The prevailing helicity may also be efficiently induced. The chiroptical properties of the obtained polymers were studied in detail. The chiral recognition by the polymers was also evaluated. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 1304–1315, 2007