The isoxazolidines: the effects of steric factor and hydrophobic chain length on the corrosion inhibition of mild steel in acidic medium

Several new isoxazolidines having varying degree of steric environment and hydrophobic chain length, prepared efficiently using single-step nitrone cycloaddition reactions, are tested for corrosion inhibition of mild steel in 1 M and 5 M HCl at 50-70 °C range by gravimetric and electrochemical methods. All compounds have shown very good corrosion inhibition efficiency (IE%) in acidic solution. Steric crowding around the nitrogen centres and hydrophobic chain lengths as well as increase in temperature (in the presence of the inhibitor in the higher concentration range 100-400 ppm) are found to increase the inhibition efficiency of the isoxazolidines. Thermodynamic parameters (ΔG°_ads, ΔH°_ads, ΔS°_ads) for the adsorption process and kinetic parameters for the metal dissolution (or hydrogen evolution) reaction in the presence of one of the isoxazolidines were determined. Experimental results agree with the Temkin adsorption isotherm. The inhibition of corrosion in 1 M HCl, influenced by both physi- and chemi-sorption, was found to be under mixed control, but predominantly under cathodic control.     

缓蚀剂理论与研究方法的进展

本文简要回顾了近年来缓蚀剂研究的进展。重点讨论了吸附型缓蚀剂作用机理和研究方法的进展。缓蚀剂作用方式和分子结构与缓蚀作用的关系是基础研究中最活跃的领域。电化学方法仍然是缓蚀剂研究的主流方法,而暂态方法已愈来愈受重视。与此同时,也指出缓蚀剂研究中还存在一些不平衡现象。     

汽车发动机冷却液中镁合金缓蚀剂的研究

采用XRD、电化学极化曲线、化学浸泡等实验方法，研究了腐蚀性水体系中单种无机盐、复配无机盐缓蚀剂对AZ91D镁合金的缓蚀作用，并用正交优化设计确定了Na2MoO4+Na2SiO3+KMnO4复配无机盐缓蚀剂的优化配方；研究了水-乙二醇（1：1）防冻液基础液体系中缓蚀剂对AZ91D镁合金的缓蚀作用.结果表明，在腐蚀性水中KMnO4、Na3PO4、Na2MoO4和NaF对AZ91D镁合金有一定的缓蚀作用，Na2B4O7不具有缓蚀作用，有可能加速其腐蚀；复配Na3PO4+KMnO4及Na2MoO4+Na2SiO3+KMnO4对AZ91D镁合金腐蚀有缓蚀作用，而Na3PO4+Na2B4O7会加速其腐蚀.在水-乙二醇体系中，Na2S对AZ91D镁合金腐蚀有较好的缓蚀作用；确定了2种适用于水-乙二醇中的有机-无机复合缓蚀剂配方，缓蚀效率分别为98.1％和94.3％.     

Analysis of corrosion resistance behavior of inhibitors in concrete using electrochemical techniques

Reinforced concrete is one of the most durable and cost effective construction materials. However, in high chloride environments, it can suffer from corrosion due to chloride induced breakdown of the normal passive layer protecting the reinforcing steel bars inside concrete. One means of protecting embedded steel reinforcement from chloride induced corrosion is the addition of corrosion inhibiting admixtures. In the present investigation, various inhibitors such as sodium nitrite, zinc oxide, mono ethanol amine, diethanolamine, and triethanol amine have been used in concrete in different percentages. Their effectiveness was then studied using various electrochemical techniques such as rapid chloride ion penetration test, open circuit potential measurement, electrochemical impedance measurement, potentiodynamic polarization measurement, and gravimetric weight loss measurement. The results thus obtained indicate that the addition of inhibitors enhances the corrosion resistance properties.     

Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor

Virtual screening uses computer based methods to discover new ligands on the basis of biological structures. Among all virtual screening methods structure based docking has received considerable attention. In an attempt to identify new ligands as urease inhibitors, structure-based virtual screening (SBVS) of an in-house database of 10,000 organic compounds was carried out. The X-ray crystallographic structure of Bacillus pasteurii (BP) in complex with acetohydroxamic acid (PDB Code 4UBP) was used as a protein structure. As a starting point, ~10,000 compounds of our in-house database were analyzed to check redundancy and the compounds found repeated were removed from the database. Finally 6993 compounds were docked into the active site of BP urease using GOLD and MOE-Dock software. A remarkable feature of this study was the identification of monastrol, a well-known KSP inhibitor already in clinical trials, as a novel urease inhibitor. The hits identified were further evaluated by molecular docking and on examination of the affinity predictions, twenty-seven analogs of monastrol were synthesized by a multicomponent Biginelli reaction followed by their in vitro screening as urease inhibitors. Finally twelve compounds were identified as new urease inhibitors. The excellent in vitro activity suggested that these compounds may serve as viable lead compounds for the treatment of urease related problems.     

反渗透阻垢剂的合成、应用及机理研究进展

投加阻垢剂是解决反渗透(Reverse osmosis,RO)膜结垢问题简单有效的方法。综述了RO系统中阻垢剂的合成应用、阻垢特征、机理及存在问题。含磷类阻垢剂因导致水体磷污染已经基本被其它几类阻垢剂替代,绿色环保类阻垢剂在阻垢效果和可降解性方面均比聚合物类好。但任何阻垢剂单独使用都难于满足(RO)系统阻垢的实际需求,阻垢剂的复配可相互弥补单一阻垢剂的缺陷,同时发挥其协同效应,而阻垢剂的特征改性具有更强的针对性和适用性。因此,阻垢剂的复配和改性是其研究的趋势和重点。     

Evaluation of the combination mode of azoles antifungal inhibitors with CACYP51 and the influence of Site-directed mutation

14α-demethylase (CYP51) is an essential metabolic enzyme for fungal survival and has been considered as an interesting target for the development of new antifungal inhibitors. Azoles antifungal inhibitors in the treatment of fungal diseases are good candidates via the interaction with the target enzyme CYP51 of fungus. In the study, we constructed the homology model for Candida albicans CYP51 (CACYP51) and analyzed the active site. In order to better understand the structural characteristics of azoles inhibitors and combination mode, the common feature pharmacophore model and the molecular docking were performed. The results suggest that the azoles inhibitors consist of three chemical features: the aromatic groups, phenyl groups and the azoles groups. The aromatic groups of inhibitors occupy the upper of active pocket, the phenyl groups and azoles groups occupy the bottom of active pocket. Further validation studies found these amino acid residues Tyr118, His310 and Ser378 play an important role in the substrate binding, and these amino acid residues with site-directed mutation will weaken the combining ability of the inhibitors.