Russian Journal of Applied Chemistry - In the current study, XRD peak profile analysis, optical and catalytic properties of pure ZnO–NiO and CdS doped ZnO-NiO nanocomposites were... 相似文献
Obesity is the worst health risk worldwide, which is linked to a number of diseases. Pancreatic lipase is considered as an affective cause of obesity and can be a major target for controlling the obesity. The present study was designed to find out best phytochemicals against pancreatic lipase through molecular docking combined with molecular dynamics (MD) simulation. For this purpose, a total of 3770 phytochemicals were docked against pancreatic lipase and ranked them on the basis of binding affinity. Finally, 10 molecules (Kushenol K, Rosmarinic acid, Reserpic acid, Munjistin, Leachianone G, Cephamycin C, Arctigenin, 3-O-acetylpadmatin, Geniposide and Obtusin) were selected that showed strong bonding with the pancreatic lipase. MD simulations were performed on top five compounds using AMBER16. The simulated complexes revealed stability and ligands remained inside the binding pocket. This study concluded that these finalised molecules can be used as drug candidate to control obesity. 相似文献
The oxidation of benzyl alcohol in the liquid phase was studied over manganese oxide catalyst using molecular oxygen as an oxidant. Manganese oxide was prepared by a mechanochemical process in solid state and was characterized by chemical and physical techniques. The catalytic performance of manganese oxide was explored by carrying out the oxidation of benzyl alcohol at 323–373 K temperature and 34–101 kPa partial pressure of oxygen. Benzaldehyde and benzoic acid were identified as the reaction products. Typical batch reactor kinetic data were obtained and fitted to the Langmuir–Hinshelwood, Eley–Rideal, and Mars–van Krevelene models of heterogeneously catalyzed reactions. The Langmuir–Hinshelwood model was found to give a better fit. Adsorption of benzyl alcohol at the surface of the catalyst followed the Langmuir adsorption isotherm. The heat of adsorption for benzyl alcohol was determined as –18.14 kJ mol?1. The adsorption of oxygen followed the Temkin adsorption isotherm. The maximum heat of adsorption for oxygen was –31.12 kJ mol?1. The value of activation energy was 71.18 kJ mol?1, which was apparently free from the influence of the heat of adsorption of both benzyl alcohol and oxygen. 相似文献
We have discovered that a wide range of 3-alkynyl-hydroxyalkanamine derivatives undergo 5-endo-dig cyclisations when exposed to silver nitrate supported on silica gel. Subsequent in situ dehydration of the resulting and sometimes isolable hydroxy-dihydropyrroles leads to pyrroles in essentially quantitative yields using this recoverable and reusable heterogeneous catalyst. 相似文献
In Part I of this series, we presented a new theoretical approach for computing the effective permeability of porous media that are under deformation by a hydrostatic pressure P. Beginning with the initial pore-size distribution (PSD) of a porous medium before deformation and given the Young’s modulus and Poisson’s ratio of its grains, the model used an extension of the Hertz–Mindlin theory of contact between grains to compute the new PSD that results from applying the pressure P to the medium and utilized the updated PSD in the effective-medium approximation (EMA) to estimate the effective permeability. In the present paper, we extend the theory in order to compute the electrical conductivity of the same porous media that are saturated by brine. We account for the possible contribution of surface conduction, in order to estimate the electrical conductivity of brine-saturated porous media. We then utilize the theory to update the PSD and, hence, the pore-conductance distribution, which is then used in the EMA to predict the pressure dependence of the electrical conductivity. Comparison between the predictions and experimental data for twenty-six sandstones indicates agreement between the two that ranges from excellent to good.