Physicochemical and electrochemical properties of Gd3+-doped ZnSe thin films fabricated by single-step electrochemical deposition process

Journal of Solid State Electrochemistry - Gd3+ (gadolinium)-doped ZnSe thin films (1 to 5 mol%) are grown onto indium-doped tin oxide (ITO) glass substrate by single-step electrochemical...     

Pt–Ru nanoparticles supported PAMAM dendrimer functionalized carbon nanofiber composite catalysts and their application to methanol oxidation

Polyamidoamine (PAMAM) dendrimers has been anchored on functionalized carbon nanofibers (CNF) and supported Pt–Ru nanoparticles have been prepared with NaBH₄ as a reducing agent. The samples were characterized by X-ray diffraction, scanning electron microscopy, and transmission electron microscopy (TEM) analysis. It was shown that Pt–Ru particles with small average size (2.6 nm) were uniformly dispersed on PAMAM/CNF composite support and displayed the characteristic diffraction peaks of Pt face-centered cubic structure. The electrocatalytic activities of the prepared-composites (20% Pt–Ru/PAMAM-CNF) were examined by using cyclic voltammetry for oxidation of methanol. The electrocatalytic activity of the CNF-based composite (20% Pt–Ru/PAMAM-CNF) electrode for methanol oxidation showed better performance than that of commercially available Johnson Mathey 20% Pt–Ru/C catalyst. The results imply that CNF-based PAMAM composite electrodes are excellent potential candidates for application in direct methanol fuel cells.     

Quantum chemical calculation,topological analysis,biological evaluation and molecular docking of allo-ocimenol against breast cancer

The main aim of this study is to identify the structural stability of allo-ocimenol and its molecular reactivity against breast cancer-associated proteins to confirm its anti-cancer capability using density function theory and molecular docking analysis. The structural optimization was carried out via the DFT/B3LYP technique with a 6-311++G (d,p) basis set. The molecular geometry and vibrational assignments of the Allo-Ocimenol molecule were analyzed through density functional theory (DFT). Through optimized molecular structure, the vibrational frequencies (FT-IR and FT-Raman) were assigned and related with experimentally observed vibrational frequencies and the UV spectrum was computed and experimentally confirmed. The allo-ocimenol's reactive activity was further analyzed through a computed molecular electrostatic potential surface. Utilizing the HOMO-LUMO energies and molecular electrostatic potential energy gap, the reactivity and molecular stability of the allo-ocimenol molecule was calculated. Mulliken and natural population analyses were used to determine the charge distribution across the allo-ocimenol atoms. The natural bond orbitals were used to demonstrate the bioactivity of the titled molecule. RDG evaluation was used to examine the weak interactions of the allo-ocimenol molecule. ELF and LOL analyses were utilized to investigate the topology of the allo-ocimenol molecule. Thermodynamic evaluation has been utilized to acquire values and asses the thermodynamic parameters that reveal the thermal stability of the title molecule. Allo-Ocimenol's anti-microbial activity was assessed through an in-vitro disc diffusion method, and its tumor inhibitory and pharmacokinetic properties were evaluated through an in-silico approach using molecular docking and ADMET investigation. Zones of clearance were seen in anti-microbial analyses at various concentrations, and the breast cancer target protein NAMPT established the greatest binding potential, with a docking value of −7.4 Kcal mol⁻¹.     

Synthesis and Antiproliferative Activity of Some 1H-Isochromen-1-ones and Their Thio Analogues

A series of 1H-isochromen-1-one derivatives and their thio analogues were synthesized by thionation using Lawesson's reagent for evaluation of their cytotoxic effect on cancer cells. The effect of these derivatives was tested on the growth of human epidermoid carcinoma A431 cell line by MTT [3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide] colorimetric assay. MTT assay revealed that these new compounds are potent inhibitors of cell growth.

Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.     

Electro-catalytic performance of Pt-supported poly (o-phenylenediamine) microrods for methanol oxidation reaction

Poly (o-phenylenediamine) (PoPD) microrods were obtained by interfacial polymerization using ferric chloride as oxidant and without any template or functional dopant. Pt/PoPD nanocatalysts were prepared by the reduction of chloroplatinic acid with sodium borohydride, and the composite catalysts formed were characterized by X-ray diffraction and electrochemical methods. The nanocomposite of Pt/PoPD microrods has been explored for their electro-catalytic performance towards oxidation of methanol. The electro-catalytic activity of Pt/PoPD was found to be much higher (current density 1.96?mA/cm² at 0.70?V) in comparison to Pt/Vulcan electrodes (the current density values of 1.56?mA/cm² at 0.71?V) which may be attributed to the microrod morphology of PoPD that facilitate the effective dispersion of Pt particles and easier access of methanol towards the catalytic sites.