Analysis of repaglinide enantiomers in pharmaceutical formulations by capillary electrophoresis using 2,6-di-o-methyl-β-cyclodextrin as a chiral selector

This study used the general applicability of 2,6-didi-o-methyl-β-cyclodextrin (DM-β-CD) as the chiral selector in capillary electrophoresis for fast and efficient chiral separation of repaglinide enantiomers. A systematic study of the parameters affecting separation was performed with UV detection at 243 nm. The optimum conditions were determined to be 1.25% (w/v) DM-β-CD in 20 mM sodium phosphate (pH 2.5) as the running buffer and separation voltage at 20 kV. DM-β-CD had the best enantiomer resolution properties under the tested conditions, whereas other β-cyclodextrins showed inferior performances or no performance. The proposed method had a linear calibration curve in the concentration range of 12.5-400 μg/mL. The limit of detection was 100 ng/mL. The intra-day and inter-day precisions were 2.8 and 3.2%, respectively. Recoveries of 97.9-100.9% were obtained. The proposed method was fast and convenient, and was determined to be efficient for separating enantiomers and applicable for analyzing repaglinide enantiomers in quality control of pharmaceutical production.     

2-取代酰氨基-5-去氢枞基-1,3,4-噻二唑衍生物的合成及杀菌活性

为了寻找具有更高生物活性的新颖先导化合物,本文以去氢枞酸为原料,设计并合成了11个具有1,3,4-噻二唑骨架的新型去氢枞酸衍生物,通过1H NMR、13C NMR、IR、EI-MS和元素分析确认了目标产物的结构。初步的生物活性测试结果表明,大部分化合物具有一定的杀菌活性,其中,化合物2在浓度为50mg/L时对番茄早疫病菌的抑制率达88.9%。     

Metabolomics: a revolution for novel cancer marker identification

The repertoire of small-molecular-weight substances present in cells, tissue and body fluids are known as the metabolites. The global analysis of metabolites, such as by high-resolution 1H nuclear magnetic resonance spectroscopy and mass spectrometry, is integral to the rapidly expanding field of metabolomics, which is making progress in various diseases. In the area of cancer and metabolic phenotype, the integrated analysis of metabolites may provide a powerful platform for detecting changes related to cancer diagnosis and discovering novel biomarkers. In this review, metabolomics including the technologies in metabolomics research and extracting information from metabolomics datasets are described. Then we discuss the challenges and opportunities in metabolomics for finding metabolic processes in cancer and discovering novel cancer biomarkers. Finally, we assess the clinical applicability of metabolomics.     

Assessment of free energy predictors for ligand binding to a methyllysine histone code reader

Methyllysine histone code readers constitute a new promising group of potential drug targets. For instance, L3MBTL1, a malignant brain tumor (MBT) protein, selectively binds mono- and di-methyllysine epigenetic marks (KMe, KMe(2) ) that eventually results in the negative regulation of multiple genes through the E2F/Rb oncogenic pathway. There is a pressing need in potent and selective small-molecule probes that would enable further target validation and might become therapeutic leads. Such an endeavor would require efficient tools to assess the free energy of protein-ligand binding. However, due to an unparalleled function of the MBT binding pocket (i.e., selective binding to KMe/KMe(2) ) and because of its distinctive structure representing a small aromatic "cage," an accurate assessment of its binding affinity to a ligand appears to be a challenging task. Here, we report a comparative analysis of computationally affordable affinity predictors applied to a set of seven small-molecule ligands interacting with L3MBTL1. The analysis deals with novel ligands and targets, but applies widespread computational approaches and intuitive comparison metrics that makes this study compatible with and incremental to earlier large scale accounts on the efficiency of affinity predictors. Ultimately, this study has revealed three top performers, far ahead of the other techniques, including two scoring functions, PMF04 and PLP, along with a simulation-based method MM-PB/SA. We discuss why some methods may perform better than others on this target class, the limits of their application, as well as how the efficiency of the most CPU-demanding techniques could be optimized.     

Au-Pt bimetallic nanoparticles formation via viologen-mediated reduction on polymeric nanospheres

Poly(vinylbenzyl chloride) nanospheres prepared via emulsion polymerization were surface functionalized with viologen moieties. Several methods were investigated to achieve the desired high surface concentration of viologen moieties with minimal aggregation of the nanospheres. The viologen-functionalized nanospheres were used for photoinduced reduction of gold ions and platinum ions, either individually, simultaneously or sequentially, to result in the formation of well-distributed Au-Pt nanoparticles of a few nanometers on the surface of the nanospheres. UV-visible absorption spectroscopy and XPS analyses of these bimetallic nanoparticles were carried out. The reaction time and the sequence of the reduction process play an important role in determining the composition of the bimetallic nanoparticles. High-resolution transmission electron microscopy analysis reveals the highly crystalline nature of the bimetallic nanoparticles.     

Explicit construction of high-pass filter sequence for orthogonal multiwavelets

For the construction of multiwavelets, there are no unified, explicit formulas as that in the scalar case available so far. In this paper, by studying the relationship between length 3 and length 4 filter sequences of orthogonal multiwavelets based on the result of Chui for the construction of length 3 orthogonal multiwavelets, a set of explicit formulas is given for the construction of length 4 high-pass filter sequence. Examples demonstrate that our proposed approach not only provides explicit formulas for the construction of length 4 high-pass filter sequence with multiplicity r, but also yields a set of new low-pass and high-pass filter sequences with length 3 and multiplicity 2r.     

藏药矾石化学成分与结构分析

采用X射线荧光(XRF)、等离子体发射光谱(ICP-OES)和X射线衍射(XRD)等方法对不同来源藏药矾石的化学成分和结构组成进行分析。XRF和ICP-OES分析表明,藏药矾石主要元素为Ca,O和C,还含有少量Mg,Al,Na,Si,K,Ag,Ba,Fe,Mn,S,Sr,Zn等元素。XRD结构分析表明,其体系中主要存在三方晶系(MgxCa1-x)CO3(空间群为R-3c)或三方晶系CaCO3(空间群为R-3c),此外还含有少量的斜方晶系CaCO3(空间群为Pmcn)和六方晶系SiO2(空间群为P3221)等物相。通过X射线荧光、等离子体发射光谱和X射线衍射等分析,获得了藏药矾石元素成分和结构组成数据,为其物质基础的揭示和质量标准的制定提供了科学依据。     

估算大气重力波参数的垂直扰动廓线获取新方法

重力波是大气中最基本的动力过程, 估算大气重力波参数是大气动力学理论研究的重要内容之一. 针对常用曲线拟合方法获取大气垂直扰动廓线存在的固有缺陷, 本文提出了估算大气重力波参数时垂直扰动廓线获取新方法. 基于小波变换中的影响锥曲线性质, 以影响锥曲线最大值作为区分背景场和扰动场的临界值, 利用10阶ButterWorth高通滤波器对小于临界值的信号进行滤波得到扰动场. 对实际大气过程高时空分辨率模拟纬向风和经向风垂直廓 线的Morlet小波和Fourier功率谱分析表明, 本文方法获得的扰动廓线中不再包含强背景场信息, 且不会引入虚假波信号, 克服了常用多阶曲线拟合方法的缺陷, 利用该方法可以估算出合理的大气重力波参数.     

Molecular trajectory algorithm for random walks on percolation systems at criticality in two and three dimensions

Random walk simulations based on a molecular trajectory algorithm are performed on critical percolation clusters. The analysis of corrections to scaling is carried out. It has been found that the fractal dimension of the random walk on the incipient infinite cluster is d_w=2.873±0.008 in two dimensions and 3.78 ± 0.02 in three dimensions. If instead the diffusion is averaged over all clusters at the threshold not subject to the infinite restriction, the corresponding critical exponent k is found to be k=0.3307±0.0014 for two-dimensional space and 0.199 ± 0.002 for three-dimensional space. Moreover, in our simulations the asymptotic behaviors of local critical exponents are reached much earlier than in other numerical methods.     

Coherent phonon generation and detection in ultrathin SrTiO3 grown directly on silicon

Time‐resolved two color pump‐probe polarization spectroscopy was performed at room temperature on SrTiO₃ films grown directly on Si with film thickness varying from 2 nm to 7.8 nm. An E‐symmetry mode with a characteristic frequency of 0.2 THz is impulsively generated and measured in these coherently strained tetragonal phase SrTiO₃ thin films. A superimposed exponentially decaying signal observed indicates the possible relaxational hopping of Ti ion between double potential wells. The dependence of the coherent phonon signal on pump and probe laser polarization helps to identify the symmetry of the phonon modes.