Identification of potential trypanothione reductase inhibitors among commercially available $$\upbeta $$-carboline derivatives using chemical space,lead-like and drug-like filters,pharmacophore models and molecular docking

American trypanosomiasis or Chagas disease caused by the protozoan Trypanosoma cruzi (T. cruzi) is an important endemic trypanosomiasis in Central and South America. This disease was considered to be a priority in the global plan to combat neglected tropical diseases, 2008–2015, which indicates that there is an urgent need to develop more effective drugs. The development of new chemotherapeutic agents against Chagas disease can be related to an important biochemical feature of T. cruzi: its redox defense system. This system is based on trypanothione (\(N^{1}\),\(N^{8}\)-bis(glutathyonil)spermidine) and trypanothione reductase (TR), which are rather unique to trypanosomes and completely absent in mammalian cells. In this regard, tricyclic compounds have been studied extensively due to their ability to inhibit the T. cruzi TR. However, synthetic derivatives of natural products, such as \(\upbeta \)-carboline derivatives (\(\upbeta \)-CDs), as potential TR inhibitors, has received little attention. This study presents an analysis of the structural and physicochemical properties of commercially available \(\upbeta \)-CDs in relation to compounds tested against T. cruzi in previously reported enzymatic assays and shows that \(\upbeta \)-CDs cover chemical space that has not been considered for the design of TR inhibitors. Moreover, this study presents a ligand-based approach to discover potential TR inhibitors among commercially available \(\upbeta \)-CDs, which could lead to the generation of promising \(\upbeta \)-CD candidates.     

Electric quadrupole interaction measurements in YBa2Cu3O x and related compounds

In this work we present Electric Quadrupole Interaction (EQI) measurements, made by Time Differential Perturbed Angular Correlation (TDPAC), on¹¹¹Cd in YBa₂Cu₃O _x and some related compounds. These studies were intended to determine the relationship between the EQI and the actual probe site. The probes were introduced into the materials as a diluted¹¹¹In-complex or via In(¹¹¹In)₂O₃. Our observations indicated that there is no need to suppose the presence of many probe sites in YBa₂Cu₃O _x to explain the experimental results.     

Advances in surface plasmon resonance-based high throughput biochips

This article reviews our recent advances in surface plasmon resonance (SPR) based biochips. It includes four issues, which are the preparation and characterization of high quality gold film, the preparation and characterization of self-assembled monolayer (SAM), dynamics of DNA adsorption on SAMs, and SPRbased microscopies. Numerous topics related to SPR, such as, the modeling of SPR by transmission matrix, effective medium theory, applications of SPR in biology, and SPR-based novel microscopies, are discussed. A novel electrochemical technique, which is extremely useful for the preparation and characterization of high quality SAMs, is also discussed.     

Nuclear Halo-Like Phenomena and Short-Range Nuclear Correlation

Based on Glauber Multiple Scattering Theory, high-energy proton elastic scattering on halo-like nucleus ^13C is studied in a single nucleon wave function with low angular momentum configurations. A great agreement with experimental data is obtained and the theoretical prediction clearly shows that 13U has a neutron halo-like structure.Then, the origin and nature of nuclear halo phenomena are explained in terms of nuclear short-range correlations. Our conclnsion shows ttiat the origin of nuclear halo-like phenomena originates from short range nuclear correlation.     

The adsorption of toluene on V-Sb oxides. Theoretical aspects

Toluene adsorption reactions on the (1 1 0) surface of VSbO₄ have been analyzed following the changes in the electronic structure of the hydrocarbon molecule and metal cation sites of the oxide using the Just Another Extended Hückel Molecular Orbital Program (JAEHMOP) code. The bonding character of these interactions has also been studied in the same theoretical framework. The calculations indicate that the exothermic hydrocarbon parallel interaction on Sb-V sites results in the weakening of one of the C-H bonds of the methyl fragment. This leads to a H-abstraction that involves the participation of a Sb-cation. Both methyl and phenyl fragments decrease their electronic population and so does the V-cation site. Most of these electrons are transferred to other V atoms in the bulk solid. As a result the LUMO of the toluene-oxide system fully populates. The analysis reveals that methyl-Sb bonding interactions mainly involve C_2px and H_1s orbitals with Sb_5s orbital, while non-bonding phenyl-V interactions involve C_2px orbitals with V_3dx²−y² orbital. This last interaction facilitates the desorption of the benzyl species after H-abstraction.     

多思路巧妙测量阻尼常数及计时仪器的开发

本文从物理实验测量和计时仪器开发两个方面同时入手,从运动学角度出发,分别选用U形和条形遮光片,且灵活利用通用计数器的各个功能,综合提炼出7种实验方案测量阻尼常数,其测量值在1.31～1.53之间,实验结果重复性和一致性较好.同时开发新的计时仪器,直接应用于本实验,使测量过程变得简单易行.     

冬小麦不同生育时期叶面积指数反演方法

针对当前作物叶面积指数遥感反演过程中,在不同生育时期采用相同的植被指数进行反演存在叶面积指数反演精度较低的问题。以冬小麦为研究对象,选取了对冬小麦覆盖度响应程度不同的六种宽带和四种窄带共10种植被指数,分析比较了在冬小麦整个生育期选用当前广泛使用的归一化植被指数(NDVI)反演冬小麦的LAI和在冬小麦不同生长阶段选用不同的植被指数反演冬小麦LAI的结果差异。在冬小麦整个生育期内使用NDVI反演小麦LAI得到的LAI反演值和真实值之间的R2=0.558 5,RMSE=0.320 9。改进的比值植被指数(mSR)适合于反演冬小麦生长前期(拔节期之前)的LAI,得到的LAI反演值和真实值之间的相关系数r=0.728 7,均方根误差RMSE=0.297 1;比值植被指数(SR)适于反演冬小麦生长中期(拔节到抽穗前),得到的LAI反演值和真实值之间的R2=0.654 6,RMSE=0.306 1;NDVI适于反演冬小麦生长后期(抽穗到成熟期)的LAI,得到的LAI反演值和真实值之间的R2=0.679 4,均方根误差RMSE=0.316 4。 研究表明：在冬小麦的不同生育时期,根据地表作物覆盖度的变化和反射率的变化,选择不同的植被指数建立冬小麦LAI的反演模型获得的反演精度均高于在冬小麦整个生育期使用NDVI获得的反演结果。说明在冬小麦的不同生育时期选择不同的植被指数构建LAI的分段反演模型可以改善冬小麦LAI的反演精度。     

光谱法研究葛根素与牛血清白蛋白的相互作用

采用紫外、同步荧光和圆二色光谱法研究了葛根素（PUE）与牛血清白蛋白（BSA）的相互作用.紫外光谱表明,BSA在230nm和278nm处的吸收峰,随着葛根素浓度的增加而减小.同步荧光光谱表明,葛根素引起BSA中色氨酸残基所处微环境的疏水性降低.圆二色光谱表明,BSA在208nm和222nm处的负峰随着葛根素浓度的增加而增强,BSA中α-螺旋含量也随之增加.这表明葛根素与BSA的相互作用,可使蛋白质分子的疏水作用增强,导致BSA的肽链结构收缩,蛋白质的构象发生变化.     

Oscillation of coercivity between positive and negative in MnxGe1-x：H ferromagnetic semiconductor films

Amorphous MnxGe1-x :H ferromagnetic semiconductor films prepared in mixed Ar with 20% H2 by magnetron cosputtering show global ferromagnetism with positive coercivity at low temperatures. With increasing temperature, the coercivity of MnxGe1-x :H films first changes from positive to negative, and then back to positive again, which was not found in the corresponding MnxGe1-x and other ferromagnetic semiconductors before. For Mn0.4Ge0.6 :H film, the inverted Hall loop is also observed at 30 K, which is consistent with the negative coercivity. The negative coercivity is explained by the antiferromagnetic exchange coupling between the H-rich ferromagnetic regions separated by the H-poor non-ferromagnetic spacers. Hydrogenation is a useful method to tune the magnetic properties of MnxGe1-x films for the application in spintronics.