Prediction of the binding site of 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine in acetylcholinesterase by docking studies with the SYSDOC program

Summary In the preceding paper we reported on a docking study with the SYSDOC program for predicting the binding sites of huperzine A in acetylcholinesterase (AChE) [Pang, Y.-P. and Kozikowski, A.P., J. Comput.-Aided Mol. Design, 8 (1994) 669]. Here we present a prediction of the binding sites of 1-benzyl-4-[(5,6-dimethoxy-1-indanon-2-yl)methyl]piperidine (E2020) in AChE by the same method. E2020 is one of the most potent and selective reversible inhibitors of AChE, and this molecule has puzzled researchers, partly due to its flexible structure, in understanding how it binds to AChE. Based on the results of docking 1320 different conformers of E2020 into 69 different conformers of AChE and on the pharmacological data reported for E2020 and its analogs, we predict that both the R- and the S-isomer of E2020 span the whole binding cavity of AChE, with the ammonium group interacting mainly with Trp⁸⁴, Phe³³⁰ and Asp⁷², the phenyl group interacting mainly with Trp⁸⁴ and Phe³³⁰, and the indanone moiety interacting mainly with Tyr⁷⁰ and Trp²⁷⁹. The topography of the calculated E2020 binding sites provides insights into understanding the high potency of E2020 in the inhibition of AChE and provides hints as to possible structural modifications for identifying improved AChE inhibitors as potential therapeutics for the palliative treatment of Alzheimer's disease.     

Capacity factors and peak widths in the gradient elution reversed phase separation of high molar mass polystyrenes

Summary A simplex method for determining the constantsS andk _o from the equation lnk’=lnk _o−S ϕ (was developed and applied to the reversed phase separation of high molar mass polystyrenes using gradients of any curvature. Experimental retention times described using the equation had a standard deviation of 1.1%. The inclusion of a quadratic term in the equation was found to be unwarranted. BothS and lnk _o varied linearly with ln molar mass. The logarithm of peak width of an eluting polystyrene peak was found to be a linear function of the mobile phase composition at elution. The slope was equal toS.     

低温和低压下水热合成Na4Zr2(SiO4)3

以ZrOCl_2·8H_2O,Na_2SiO_3·9H_2O和NaOH为原料,在250℃约100bar的条件下,水热晶化合成出Na_4Zr_2(SiO_4)_3,并生长相应的单晶。讨论了水热反应及其条件.产物借助于XRD,Raman,~(29)Si MAS NMR以及阻抗谱技术进行了研究.结果表明产物具有与其他方法制备的Na_4Zr_2(SiO_4)_3相同的性质.     

Ar原子电离能谱和Ar3p电子动量谱研究

电子动量谱学（ElectronMomentumSPectroscoP则是近．二十年来发展起来的一种新兴的探测原子、分子和固体结构的手段，它不仅能够获得轨道结合能的信息，而且能够能壳分辨地得到轨道电子的动量分布（即动量表象中的波函数模方）；同时它还是研究电子关联的最有效的实验手段．其     

二道沟金矿床中的稀土元素地球化学特征

通过对未蚀变流纹岩，蚀变流纹岩和金矿石中稀土元素组成及分布模式的研究，表明岩浆热液与以大气降水为来源的地下水相混合后形成的成矿热液中稀土元素具有富集ＬＲＥ、稀土元素总量低以及Ｅｕ具有明显负异常的特征。     

Comparative resin kinetics using in situ fluorescence measurements

The aminolysis of a novel activated ester resin was utilized for kinetic study via continuous in situ fluorescence measurements. A variety of resin compositions (polystyrene, JandaJel, ArgoPore, TentaGel, NovaGel, and PEGA) and solvents (dimethylformamide, acetonitrile, tetrahydrofuran, 1,2-dichlorethane, and toluene) were tested to compare their effects on the reaction rate. A linear relationship between the reaction rate and (solvent polarity x swelling of resin) was elucidated for the aminolysis reaction.     

SYNTHESIS OF MESOPOROUS POLY(STYRENE-co-MALEIC ANHYDRIDE)/SILICA HYBRID MATERIALS VIA A NONSURFACTANT-TEMPLATED SOL-GEL PROCESS*

Mesoporous poly (styrene-co-maleic anhydride)/silica hybrid materials have been prepared. The synthesis wasachieved by the HCl-catalyzed sol-gel reactions of tetraethyl orthosilicate (TEOS) and styrene-maleic anhydride copolymerin the presence of 3-aminopropyl triethoxysilane (APTES) as a coupling agent and citric acid as a nonsurfactant template orpore-forming agent, followed by ethanol extraction. Characterization results from nitrogen sorption isotherms and powder X-ray diffraction indicate that polymer-modified mesoporous materials with large specific surface areas (e.g. 900 m~2/g) andpore volumes (e.g. 0.6 cm~3/g) could be prepared. As the citric acid concentration is increased, the specific surface areas, porevolumes and pore diameters of the hybrid materials increase.     

The evolution of morphology of ordered porous TiO2 films fabricated from sol-gel method assisted ZnO nanorod template

Ordered porous TiO₂ films, including TiO₂ nanotube arrays, are fabricated by a sol-gel dip-coating approach via ZnO nanorod templates obtained from aqueous solution approach. The results indicate that the morphologies of ordered porous TiO₂ films have been great affected by the sol-gel dip-coating cycle number. Open-ended TiO₂ nanotube arrays can be obtained in optimum dip-coating cycle numbers. The TiO₂ nanotubes with the inner diameter matching well with the diameters of ZnO nanorods, are well assembled and separate each other. When the cycle number is less than this optimum value, no intact porous TiO₂ film can be obtained. As the cycle number is larger than this optimum value, an ordered porous TiO₂ film with many throughout holes is formed. The evolutive mechanism of ordered porous TiO₂ films is proposed.     

Impact of prefractionation using Gradiflow on two-dimensional gel electrophoresis and protein identification by matrix assisted laser desorption/ionization-time of flight-mass spectrometry

Prefractionation of protein samples prior to two-dimensional electrophoresis (2-DE) has the potential to increase the dynamic detection range for proteomic analysis. We evaluated a membrane-based electrophoretic separation technique (Gradiflow) for its ability to fractionate an exoproteome sample from the filamentous fungus Trichoderma reesei. The sample was separated on the basis of size and charge. Buffer optimization was found to be necessary for successful size fractionation. Fractionation by charge was used to resolve the sample into four fractions that were subjected to analysis by two-dimensional electrophoresis (2-DE). Enhanced detection of low-abundance proteins with selective removal of high-abundance species was achieved. Fractionated and unfractionated samples were examined for differences in the ability to identify proteins following 2-DE using trypsin in-gel digestion followed by peptide mass fingerprinting using matrix assisted laser desorption/ionization-time of flight-mass spectrometry (MALDI-TOF-MS). Fractionated samples showed marked improvement in protein identification ability and sequence coverage. This study demonstrates the utility of the Gradiflow for fractionation, resulting in an enhancement of resolution and characterization of a moderately complex proteome.