(E)-2-Benzylidenebenzocyclanones: Part VII. Investigation of the conjugation reaction of two cytotoxic cyclic chalcone analogues with glutathione: an HPLC–MS study

Abstract  

The non-enzyme-catalyzed reaction of reduced glutathione (GSH) with two tumor cell cytotoxic cyclic chalcone analogues was investigated by reversed-phase high-performance liquid chromatography (RP-HPLC). HPLC analysis of the reaction mixtures indicated the formation of two diastereomeric chalcone–GSH adducts in each case, whose structural assignments were supported by MALDI-TOF-MS and HPLC–MS with electrospray ionization (ESI) measurements. Such reactivity accounts for the previously observed effect of the two cyclic chalcone analogues on the in vivo cellular thiol level of Jurkat T cells.     

X-ray CT in the detection of palm weevils

Early detection of the red palm weevils (RPW) is a major challenge in agriculture among all kinds of palm trees due to the nature of the insect and the difficulty to trace them through their life stages associated with the tree life. Many methods have been applied for the weevil detection such as X-ray diffraction techniques, fluoroscopy and ultrasound. On the other hand, the idea of tomography has been used for other purposes such as the determination of the age of the tree and for applied environmental studies. Such technology can also reveal the weevil in principle. In this study, we explore the use of X-ray CT for weevil detection with the Monte Carlo method. A model of the stem of a palm tree is developed for simulations. MCNPX is chosen to carry out the simulations for the radiography tally in the code. The tally records the 2D data of the X-ray beams irradiating the tree model. An iterative reconstruction method for cone beam CT is applied to obtain the 3D slices of the tree model. We are exploring the minimum number of projection angles and the detectability of the weevil. We shall also report the sensitivity of weevil detection using X-ray CT with a large set of simulations with different weevil sizes and tree diameters.     

A ruthenium(II) hydride carbonyl complex with 4-phenylpyrimidine as co-ligand

The reaction of [RuHCl(CO)(PPh₃)₃] with 4-phenylpyrimidine gave a new ruthenium(II) complex, namely [RuHCl(CO)(PPh₃)₂(pyrim-4-Ph)]. The complex has been studied by IR and UV?Cvis spectroscopy and by X-ray crystallography. The molecular orbitals of the complex have been calculated by density functional theory. The spin-allowed singlet?Csinglet electronic transitions of the complex have been calculated by time-dependent DFT, and the UV?Cvis spectrum of the compound has been discussed on this basis. The emission properties of the complex were also studied.     

Uncertainty quantification in a chemical system using error estimate-based mesh adaption

This paper describes a rigorous a posteriori error analysis for the stochastic solution of non-linear uncertain chemical models. The dual-based a posteriori stochastic error analysis extends the methodology developed in the deterministic finite elements context to stochastic discretization frameworks. It requires the resolution of two additional (dual) problems to yield the local error estimate. The stochastic error estimate can then be used to adapt the stochastic discretization. Different anisotropic refinement strategies are proposed, leading to a cost-efficient tool suitable for multi-dimensional problems of moderate stochastic dimension. The adaptive strategies allow both for refinement and coarsening of the stochastic discretization, as needed to satisfy a prescribed error tolerance. The adaptive strategies were successfully tested on a model for the hydrogen oxidation in supercritical conditions having 8 random parameters. The proposed methodologies are however general enough to be also applicable for a wide class of models such as uncertain fluid flows.     

Research on the price game model for four oligarchs with different decision rules and its chaos control

Based on the actual competition in the Chinese property insurance market, the repeated price game model for four oligarchs with different decision rules is built. On the basis of analyzing the stabilities of eight fixed points about the four-dimensional dynamic system, the Nash equilibrium and its local stable region are discussed mainly. Then the complexity of the four-dimensional discrete dynamic system and its evolutionary process are studied. Finally, the delay feedback control method is used to control the chaos. Numerical simulation results have shown that the influence which the change of price adjustment speed has on the movement of dynamic system has a sensitive dependence on the initial conditions, and there is a strong connection between the profit of each oligarch and the price adjustment speed or the control parameters, and the corresponding economic explanation to those phenomena will have important reference values to the realistic problems.     

用XRD和TPR技术考察制备方法和灼烧温度对钙钛矿型结构形成以及性质的影响

本文用柠檬酸络合物分解法、碳酸盐共沉淀分解法、硝酸盐直接分解法和陶瓷法合成了轻、重稀土钙钛矿型氧化物LnMnO_3(Ln=Sm.Er).用X-射线衍射(XRD)和程序升温还原(TPR)技术考察了制备方法和灼烧温度对钙钛矿型结构形成的影响.实验结果表明,用柠檬酸络合物分解法可以在较低的温度下得到单一相的钙钛矿氧化物,而陶瓷法的灼烧温度比其他方法所需的温度要高得多。不同方法得到的产物SmMmO_3对CO氧化反应的活性为:柠檬酸法～碳酸盐法～硝酸盐法>陶瓷法。实验表明,TPR技术在某些体系中可作为灵敏的物相分析辅助手段,它可在制备或反应过程中原位观察体系结构的变化,实验中观察到,稀土氧化物能促进某些过渡金属氧化物在稀土氧化物表面分散,能阻止它们形成晶态.本文还讨论了钙钛矿型氧化物的形成机理,提出了过渡金属氧化物的扩散是形成钙钛矿结构反应速率的决定步骤观点。     

关于图的一种新分解

Alavi等人在[1]中定义了图的一种新分解,即升分解,并提出猜想:     

SO_2和NO_2在γ-Al_2O_3(110)表面吸附的第一性原理计算

采用基于平面波基组的Vienna Ab-initio Simulations Package (VASP)程序研究了SO_2和NO_2在γ-Al_2O_3(110)表面和羟基化γ-Al_2O_3(110)表面的吸附,获得了SO_2和NO_2吸附的不同构型和结构参数.对吸附能,电荷转移,差分电荷密度和投影态密度等进行分析和讨论.对比发现,在γ-Al_2O_3(110)表面SO_2的吸附能力强于NO_2.SO_2或NO_2在非羟基化γ-Al_2O_3(110)表面吸附时O原子的2p轨道和Al原子的3s3p轨道作用形成O-Al键,且SO_2吸附时键结强度高于NO_2.NO_2吸附时费米能级以下有部分反键态,削弱了与γ-Al_2O_3(110)表面相互作用.在羟基化γ-Al_2O_3(110)表面SO_2或NO_2的吸附能力会低于非羟基化表面,但是SO_2的吸附能力依旧强于NO_2.计算结果说明SO_2与γ-Al_2O_3(110)表面的相互作用强于NO_2.以上研究,将有助于理解SO_2和NO_2在γ-Al_2O_3的反应性,为进一步研究它们的非均相转化和在灰霾形成中的促进作用奠定基础.     

Nogo-B诱导oxLDL降解与肝癌基因激活

本文基于Hill动力学与Michaelis-Menten方程,建立理论模型研究内质网定位的蛋白Nogo-B诱导调节氧化修饰低密度脂蛋白(oxidized low density lipoprotein(oxLDL))降解与肝癌基因激活.理论模型考虑oxLDL*(降解的oxLDL)-Nogo-B-Yes-associated protein (YAP)通路,研究发现,oxLDL的降解,促进了大量的Lysopho-sphatidic acid (LPA)产生,之后便会提高Hippo信号通路YAP活性,激活了癌基因的表达;经过约5小时Nogo-B表达上调,Nogo-B决定着Nogo-B与Autophagy-related 5 gene(ATG5)的复合体NA,NA调控oxLDL的降解,未降解的oxLDL会诱导Nogo-B表达上调,激活了oxLDL*-Nogo-B-YAP通路,理论结果符合实验结果,并揭示非酒精性脂肪肝病诱发的肝癌的致病机理,可以为设计阻断肝炎向肝癌转变的通路治疗方案提供理论依据.