Design and synthesis of 2,4-dioxochroman-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: in vitro and in silico studies

2,4-Dioxochroman-pyridinium-phenylacetamide derivatives 7a–n were synthesized and evaluated for their in vitro cholinesterase (ChE) inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). Obtained results demonstrated that, among the synthesized compounds, two compounds, 7j and 7k , were more potent than the standard drug donepezil against BuChE and did not show cytotoxicity and carcinogenicity. Furthermore, through molecular modeling and molecular dynamic studies. we showed that these compounds can be located deep in the gorge cavity of BuChE and that they interacted with catalytic residues, acyl, and cholin-binding pockets of this enzyme. Support information     

A comparative study of turbulence models for non-premixed swirl-stabilized flames

ABSTRACT

The accuracy of turbulent swirl-stabilized flame simulation strongly depends on the choice of turbulence model. In this study, four 3D unsteady turbulence closures, including large eddy simulation, scale-adaptive simulation, and two detached eddy simulation variants, along with four RANS models, including RNG k??, SST k?ω, transition SST, and RSM, are examined for moderate- and high-swirl case studies. It is observed that the scale-adaptive simulation provides the most accurate results for almost all variables and both swirl conditions in the reactive flow. Only the 3D unsteady models predict the vortex breakdown bubble and flame attachment state correctly. However, based on our error analysis, the flow and composition fields predicted by the RANS models are in acceptable agreement with the experimental fields, especially the ones of transition SST when higher swirl number cases or minor species concentration are of interest. Moreover, it is concluded that the viscosity ratio criterion is a better measure of the local LES quality than the turbulent kinetic energy ratio, and the accuracy of a hybrid simulation may be much more dependent on the ability of the model to operate close to the RANS mode where the grid resolution is not sufficient for a resolving simulation than the fraction of the resolved kinetic energy. Finally, the propriety of the base (RANS) model of a DES for the application of interest is important, such that DES with realizable k?? outperforms the commonly used DES with SST k?ω model.     

Simultaneous Determination of Nitrite and Hydrogen Peroxide Using Hemoglobin Modified Pencil Lead Electrode as a Novel Biosensor: Application to the Analysis of Mother’s Milk

In the present paper simultaneous determination of nitrite and hydrogen peroxide using hemoglobin modified pencil lead electrode (Hb/PLE) prepared by a simple and rapid electroless method was described. In the first part of the work the reduction of NO₂ and H₂O₂ at the modified electrode was investigated by cyclic voltammetry. Then under optimal conditions using differential pulse voltammetry, the biosensor could be used for the determination of H₂O₂ at concentration ranging from 5 to 240 M and NO₂ at concentration ranging from 10 to 240 M. The detection limits were 3×10^?6 and 5×10^?6 M, for NO₂ and H₂O₂ respectively. Differential pulse voltammetry also used for the simultaneous determination of NO₂ and H₂O₂. This modified electrode successfully used for the determination of NO₂ and H₂O₂ in tap water and mother’s milk samples.     

A Highly Sensitive Sensor Based on Reduced Graphene Oxide,Carbon Nanotube and a Co(II) Complex Modified Carbon Paste Electrode: Simultaneous Determination of Isoprenaline,Captopril and Tryptophan

This paper describes the development of a reduced graphene oxide (RGO), carbon nanotube (CNT) and Co(II) complex (cobalt(II) bis (benzoylacetone) ethylenediimino) (CBE) modified carbon paste electrode (CPE) for simultaneous determination of isoprenaline (IP), captopril (CAP) and tryptophan (Try). A pair of well‐defined redox peaks of Co(II) complex were obtained through a direct electron transfer between the Co(II) complex and the CPE. The proposed sensor showed very efficient electrocatalytic activity for anodic oxidation of IP in a 0.1 M phosphate buffer solution (pH 7.0). Square wave voltammetry (SWV) exhibited two linear dynamic ranges of 0.125–30.0 µM and 30.0–300.0 µM for IP. The detection limit for IP was found to be 50 nM. The proposed sensor was successfully applied for the determination of IP in real samples such as human blood serum, urine and IP ampoule.     

Kinetic Aspects of Styrene Polymerization with an Acyloxyamine

The present paper evaluates largely unstudied kinetic aspects of styrene polymerization with a (relatively new) acyloxyamine over several temperature levels and contrasts these features with regular styrene polymerization and styrene polymerization with TEMPO. These comparisons show that the system behaves rather like regular thermal polymerization of styrene at temperatures between 120–180°C. However, at higher temperatures (> 180°C), acyloxyamine has an initiator-like contribution, giving the rate of polymerization an extra boost while decreasing molecular weights. This is further corroborated by mathematical modeling for both conversion and molecular weight averages.     

Kinetic spectrophotometric determination of sulfide, using in-cuvette mixing and titration techniques with computerized data acquisition

In-cuvette mixing and titration techniques have been used for the kinetic determination of sulfide based on its inhibition effect on the oxidation of indigo carmine with hexacyanoferrate(III) in the presence of silver. The reaction was monitored spectrophotometrically by measuring the decrease in absorbance of indigo carmine at 612 nm. Both initial rate and fixed-time methods were applied to the in-cuvette technique. Using in-cuvette mixing, sulfide up to 1800 ng was determined and detection limit and relative standard deviation for the determination of 120 ng of sulfide were calculated as 23.0 ng and 1.59%, respectively. On the basis of the titration technique, the upper limit of determination was 25 μg of sulfide and detection limit and average relative standard deviation for the determination of 1 μg of sulfide were 0.025 μg and 4.95%, respectively. The effect of foreign ions on the sulfide determination was studied. The proposed methods were applied to the determination of sulfide in water. Received: 10 March 1999 / Revised: 9 June 1999 / Accepted: 12 June 1999     

Application of artificial neural networks as a technique for interference removal: kinetic-spectrophotometric determination of trace amounts of Se(IV) in the presence of Te(IV)

Artificial neural networks (ANNs) are among the most popular techniques for nonlinear multivariate calibration in complicated mixtures using spectrophotometric data. In this study we propose a computer-based method for removing Te(IV) interference in the determination of Se(IV) using artificial neural networks. In this way, an artificial neural network consisting of three layers of nodes was trained by applying a back-propagation learning rule. The resulting RMSE of prediction for selenium was obtained as 0.108.     

Kinetic-spectrophotometric determination of sulfide by its reaction with resazurin

A sensitive, rapid and selective method for the determination of sulfide based on its reaction with resazurin at pH 7 is described. The method is simple and has the great advantage of being free from interference of other sulfur anions and thus sulfide can be easily determined at trace levels in the presence of other sulfur compounds. The method has been applied to some synthetic samples and a spring water sample. The importance of sulfide compounds in biological processes has been widely demonstrated [1]. However, most of the methods used so far are either not sensitive enough or require complicated and expensive instruments; or are subjected to interferences from other sulfur compounds. Therefore, more sensitive, simple and selective methods are still required.