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    10 December 2014, Volume 35 Issue 12
    Content
    Cover and Content of Chemical Journal of Chinese Universities Vol.35 No.12(2014)
    2014, 35(12):  0-0. 
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    Volume Contents of Chemical Journal of Chinese Universities to Vol.35(2014)
    2014, 35(12):  0-0. 
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    Articles: Inorganic Chemistry
    Postsynthetic Modification of UMCM-1-NH2 and Fluorescence Recognition for Magnesium
    WANG Shuhua, WANG Pingping, LI Pengfei, ZHANG Ning, CHEN Chao
    2014, 35(12):  2499-2504.  doi:10.7503/cjcu20140692
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    Salicylaldehyde(Sal) was anchored on the pore of UMCM-1-NH2 by postsynthetic modification of metal-organic frameworks(MOFs) to yield a functionalized MOF with Schiff base group(UMCM-1-Sal). The capturing capacities of UMCM-1-Sal for different metal ions(Mg, Zn, Co, Ni, Cd, Fe, Cu) were investigated by solid state fluorescence spectra which indicated that the luminescence of the compounds after capturing some metal ions were enhanced, and exhibited a high Mg2+-specific luminescence enhancement. The results would be helpful for the design and preparation of new fluorescent probes for Magnesium ion.

    Synthesis and Photoelectric Properties of High Quality CuFeS2 Nanocrystals with Tunable Sizes
    ZHANG Zhuolei, LI Dongze, LIU Zhihui, XIE Renguo
    2014, 35(12):  2505-2509.  doi:10.7503/cjcu20140831
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    The mono-dispersed CuFeS2 nanocrystals(NCs) with tunable sizes were synthesized and characte-rized by UV-Vis-NIR absorption spectroscopy, transmission electron microscopy(TEM), X-ray powder diffraction(XRD) and inductively coupled plasma(ICP). It is found that the as-prepared CuFeS2 NCs show photoluminescence in visible region. The photo-responsive properties of CuFeS2 NCs further reveal their suitability as optically active components for optoelectronic devices and the growth in size due to the quantum size effect. All the experimental results indicate that as-prepared CuFeS2 NCs with characteristics of fluorescence has potential application in biomedical imaging and optoelectronic devices.

    Synthesis and Properties of High-oil Absorption Resin Modified with Organic Bentonite
    CHEN Xiaolei, DENG Lichuan, WANG Xiaofeng, GUAN Shuang
    2014, 35(12):  2510-2515.  doi:10.7503/cjcu20140817
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    Cetyl-trimethyl ammonium bromide(CTAB) was used as a surface modifier to prepare hydrophobic organic bentonite. Then hexadecyl methacrylate was used to synthesize oil-absorptive resin with organic bentonite. X-ray diffraction(XRD), Fourier transform infrared spectroscopy(FTIR) and scanning electron microscopy(SEM) were used to characterize the samples. The results show that the layer spacing of bentonite increases from 1.12 nm to 1.87 nm. When the concentrations(mass ratio to the monomer, hexadecyl methacrylate) of divinylbenzene(DVB), benzoyl peroxide(BPO), polyvinyl alcohol(PVA) and organic bentonite were 1.4%, 1.2%, 0.8% and 0.2%, respectively, the oil absorbency of the resin could reach 16.3 g/g.

    Synthesis of Vesicular Silica and Its Application in Volatile Organic Compounds Adsorption
    WANG Hongning, RONG Xiao, HUANG Weiqiu, HAN Lu, WANG Tao, CHEN Ruoyu
    2014, 35(12):  2516-2522.  doi:10.7503/cjcu20140750
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    Vesicular silica was synthesized using tetramethylorthosilicate[Si(OCH3)4, TMOS] as silica source and P123(EO20PO70EO20) as the structure-directing agent in phosphate buffer solution(pH=6). Then, P123 was removed by extraction with ethanol. The synthesized siliceous materials were characterized by scanning electron microscopy(SEM), transmission electron microscopy(TEM) and N2 sorption isotherm. The results indicated that all the samples have a good dispersibility and vesiclar structure with a high specific surface area and a large pore volume. The adsorption and desorption performance of vesicular silica under static(for water vapor, n-hexane and 93# gasoline) and dynamic(for n-hexane) conditions were investigated with commercial silica gel(SG) and activated carbon(AC) as reference. The densities of surface hydroxyl group were determined by Boehm titration, which are linear to the corresponding water vapor adsorption capacities. The synthesized vesicular silica showed higher static adsorption capacity for n-hexane and 93# gasoline with good stability, higher dynamic adsorption capacity and stable breakthrough time under dynamic adsorption conditions.

    Solution-phase Synthesis and Morphology-controlled Mechanism of Flower-like Indium Sulfide Hierarchitectures
    QI Kezhen, WANG Yan, FU Jiaqi, Rengaraj Selvaraj, WANG Guichang
    2014, 35(12):  2523-2528.  doi:10.7503/cjcu20140649
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    Flower-like In2S3 hierarchical nanostructures were successfully prepared via a facile solution-phase route, using In(NO3)3 as processor and C2H5NS as sulfur source. Our experimental results demonstrated that the morphology of the product can be easily modified by tuning the precursor ratio. The molar ratio of In(NO3)3/C2H5NS plays a crucial role in the morphology of In2S3 hierarchitectures. With the ratio increasing from 1:1.5 to 1:6, the flower-like In2S3 crystals exhibited various morphologies and different sizes. X-ray diffraction(XRD) patterns of the flowers revealed the cubic structure of In2S3; morphological studies examined by scanning electron microscope(SEM) and transmission electron microscope(TEM) showed that the synthesized In2S3 nanostructure was flower-like hierarchitecture assembled by nanoflakes. Density functional theory(DFT) calculation results indicate that the adsorption of C2H5NS can affectively and selectively reduce the surface energy of In2S3 facet, stabilize the corresponding crystal facet. The results indicate that there is a synergistic effect between C2H5NS protecting the crystal facet and the nucleation rate for C2H5NS to tune the growth of In2S3 nanoplates. Therefore, the morphology of flower-like In2S3 crystals can be controlled by adjusting the C2H5NS concentration in the mixed solvent.

    Electrochemical Preparation of Magnetic Fe3O4 Nanocrystalline and Its Online Coagulation Properties
    LIN Songzhu, CHEN Huanhuan, LI Yihua, JIA Ruokun
    2014, 35(12):  2529-2533.  doi:10.7503/cjcu20140422
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    The online preparation and coagulation of magnetic Fe3O4 nanocrystallines were realized by electrochemical method with iron and carbon fiber as electrode. The product was characterized by X-ray diffraction(XRD) and scanning electron microscope(SEM). The results show that the Fe3O4 nanocrystallines have uniform crystallite size, but with particle size between 30 nm and 100 nm. The coagulation study of high turbidity kaolin suspension was carried out, and the separation between flocculation and water was realized under the action of magnetic field. The results confirm that the electrochemically magnetic coagulation technology can quickly and efficiently get rid of the turbidity without mechanical filtration. Theoretical research results show that the electrochemical method can control the Fe3O4 types of surface charge, thus improve the effect of charge neutralization in water. The process of removing turbidity was due to the combination of charge neutra-lization and precipitation sweep process.

    Analytical Chemistry
    Fluorescent Probe for Bisulfite/Sulfite Imaging in Mitochondria
    JIANG Na, FAN Jiangli, ZHANG Shuai, PENG Xiaojun
    2014, 35(12):  2534-2541.  doi:10.7503/cjcu20140542
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    A new type of pentamethine cyanine dye with bromo group at the central position Cy5-Br was designed and synthesized, and the structure is not reported as far as we know. Cy5-Br can identify SO2 derivatives bisulfite and sulfite with a good linear response. Furthermore, Cy5-Br has low cytotoxic to living cells, can localize in mitochondria, and image its bisulfite and sulfite ions concentration real-time change in living cells by the laser confocal fluorescence microscope.

    Organic Chemistry
    Synthesis of Cholesterol Conjugated Non-native Derived Heptad Repeat Sequence Peptides as Potent HIV-1 Fusion Inhibitors
    ZHANG Sha, SHI Weiguo, WANG Chao, CAI Lifeng, ZHENG Baohua, WANG Kun, FENG Siliang, JIA Qiyan, LIU Keliang
    2014, 35(12):  2542-2546.  doi:10.7503/cjcu20140572
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    As addition of a cholesterol group to nature peptide fusion inhibitor can dramatically increase its antiviral potency, we designed and synthesized a series of cholesterol conjugated artificial peptide with low sequence homologous from HIV-1 gp41 as HIV-1 fusion inhibitors. The cholesterol moiety was introduced into C- or N-terminal of the peptide through a thioether in cysteine side chain and a β-alanine linker to study the effect of cholesterol modification to the activity of non-natural HR sequence and explore new method to overcome the problem of HIV drug resistance. Cell-cell fusion assays showed that the fusion inhibitory activity of the C-terminal cholesterol conjugated peptide was significantly increased, while the activity of N-terminal conjugated peptide was completely lost, consistent with the reported peptide conjugation using native peptide sequence, indicated that the designed non-natural sequences had a similar mechanism of action with natural sequences. This work provided a useful base for further drug optimization and discovery of highly active non-natural peptide sequences.

    Assignment of Removing Fructose in Reducing Terminal of Nostoc Oligosaccharides Based on ESI-CID-MS/MS and Preparation of Full Series of α-1,2-Gluco-oligosaccharide
    ZHANG Hongtao, ZHU Li, ZHAN Xiaobei
    2014, 35(12):  2547-2550.  doi:10.7503/cjcu20140681
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    Carbohydrate microarray has become a powerful tool to explore the structure-function relationship between protein-carbohydrate, but it depends on enough reducing terminal oligosaccharides with aldehyde group. Nostoc oligosaccharides are a kind of oligo(1→2)-α-D-glucopyranosyl-(1→2)-β-D-fructofuranoside. To acquire a full series of α-1,2-gluco-oligosaccharides from oligo(1→2)-α-D-glucopyranosyl-(1→2)-β-D- fructofuranoside, the terminal fructose of four Nostoc oligosaccharides were removed using acid hydrolysis methods under the condition of 0.5 mol/L trifluoroacetic acid(TFA) treated at 95 ℃ for 9 min, respectively. Following hydrolyzed products were separated and purified using high performance liquid chromatography(HPLC), and then electrospray ionization-collision-induce dissociation tandem mass spectrometry(ESI-CID-MS/MS) and matrix assisted laser desorption ionization(MALDI)-MS were used to identify the removing of terminal fructose and sequenced, α-1,2-Glc5, Glc7, Glc8 and Glc9 were acquired. The mixture of Nostoc-Octa and Nostoc-Hexa treated with 0.5 mol/L TFA at 95 ℃ for 45 min were used to acquire low degree of polymerization(DP) of α-1,2-gluco-oligosaccharides, which were separated with P2 column, ESI-MS and MALDI-MS were used to analysis these oligosaccharides, α-1,2-gluco-oligosaccharides with the degree of polymerization 2, 3, 4 and 6 were obtained. Finally, full series of α-1-2-gluco-oligosaccharides from 2 mer to 9 mer were acquired successfully.

    Synthesis and Characterization of a Melttin Expressing Recombinant Antibody Targeting Human Laryngeal Cancer
    SUN Lili, WANG Haoran, XU Yiming, FEI Dan, FU Tingting, GUAN Guofang
    2014, 35(12):  2551-2555.  doi:10.7503/cjcu20140421
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    Laryngeal carcinoma is poor prognosis and patients with laryngeal carcinoma usually present late leading to the reduced treatment efficacy and high rate of recurrence. Incidence and mortality rates of laryngeal carcinoma are equivalent, suggesting a failure of current therapies, despite the variety of combined modality approaches which have been introduced to complement surgical treatment. A successful cancer therapeutic should target tumours specifically with limited systemic toxicity. Herein, the recombinant antiEGFR/MEL protein was expressed in Escherichia coli(E. coli), refolded and purified on an immobilized Ni2+-affinity chromatography column. In the protein, anti epidermal growth factor receptor(EGFR) single chain antibody was used to target the EGFR in the laryngeal cancer cell, and the melittin was used to mediate inhibition of cell growth. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis(SDS-PAGE) and Western blotting analysis revealed that antiEGFR/MEL was sufficiently expressed. Confocal microscopy and flow cytometry demonstrated that antiEGFR/MEL bound specifically to Hep-2 cells, as almost no binding to Jurkat cells was observed under identical time and dosage conditions. MTT assay showed that antiEGFR/MEL suppressed the growth of Hep-2 cells effecitively. Collectively, these results suggest that antiEGFR/MEL is biologically active and specific toward EGFR-positive tumor cells and may represent an effective EGFR-targeted cancer therapy.

    Effects of Loops, Flanking Bases and Monovalent Cations on the Structures of G-Quadruplexes
    CHANG Tianjun, LI Gang, ZHAO Kexu, BAN Lin, BIAN Wenxiu, BING Tao, SHANGGUAN Dihua
    2014, 35(12):  2556-2562.  doi:10.7503/cjcu20140408
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    G-rich tandem repeats sequences are able to fold into structures called G-quadruplexes(G4s). G4s have complicated topological structures, which closely depend on the sequences and the solution conditions. In this work, the effects of loops, flanking bases and monovalent cations on the structure of G4s were investigated by gel electrophoresis, circular dichroism spectra and UV-Melting. The results showed that G4 forming sequences with short loops were favorable to form parallel structure in K+ solution, and the parallel G4s without flanking bases were able to further form G4 multimers, but the anti-parallel or mixed parallel/anti-parallel G4s were not. The monovalent cations had an influence on the adopted structures; K+ was more favorable for the formation of parallel G4 and G4 multimers than NH4+ and Na+. The addition of non-guanine bases to the terminals of parallel G4s, or the transformation of the parallel G4s to non-parallel structures by changing the cations, could inhibit the formation of G4 multimers. Furthermore, loop length could affect the thermo-stability of G4s; G4s with short loops had higher thermo-stability. The G4 multimers showed lower thermo-stability than G4 monomer, and their size and amount became smaller with the temperature increase. These results suggest that G4s with short loops and no flanking bases fold into intramolecular parallel structures firstly, and then form multimers through end stacking. The flanking bases and loops located on the G-quartets at 3' or 5' terminal hinder the stacking interactions, and inhibit the multimer assembly. Our results may offer useful clues for the structure and function studies of G4s.

    Synthesis of α-Chloromethyl Ketones by Iron-catalyzed Hydration Reaction of Alkynyl Chlorides
    YI Weiguo, YAN Dong, WU Chao, LAN Lixin
    2014, 35(12):  2563-2566.  doi:10.7503/cjcu20140400
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    α-Chloro-methyl ketones are among the most versatile intermediates in organic synthesis, and their high reactivity makes them prone to react with a large number of nucleophiles to provide a variety of useful compounds. Hydration of alkynes has emerged as a powerful method for synthesizing carbonyl compounds because of its atom efficiency and its environmental advantages. A novel iron-catalyzed hydration reaction of alkynyl chlorides to synthesize α-chloro-methyl ketones was developed. The influences of catalyst, acid, reaction temperature and solvent were investigated, the result indicated that the reaction proceeded smoothly to give the corresponding products in good yields using 5%(molar fraction) FeCl3·6H2O, 20%(molar fraction) MsOH and H2O in 1,2-dichloroethane(DCE) for 3 h at 80 ℃. The structure of α-chloromethyl ketone derivatives was confirmed by IR, 1H NMR, 13C NMR and MS. The reaction method with its advantages of simple procedure, mild reaction conditions and high yield provides a novel valuable approach to α-chloro-methyl ketones.

    Synthesis and Biological Activity of N-substituted Carnosine Amide Derivatives
    ZANG Hao, SUN Jiaming, HUANG Xiaoguang, JI Yang, DAI Tingting, GAO Xiaochen, LI Xiaodong, ZHANG Hui
    2014, 35(12):  2567-2573.  doi:10.7503/cjcu20140395
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    A series of carnosine derivatives were synthesized by modification of primary amino groups of carnosine, eleven target compounds were obtained and characterized by NMR, UV-Vis and HR-MS. Acrolein scavenging activity test results showed that most compounds exhibited some acrolein scavenging activities, especially compound 4k showed the highest acrolein scavenging activity which was stronger than carnosine. Spleen cell proliferation test results showed that most compounds exhibited some spleen cell proliferation activities, compounds 4b, 4d and 4k showed stronger spleen cell proliferation activities than the positive control conA. Hydrogen peroxide injury pre-protection results showed that most compounds exhibited some pre-protection effects, especially compounds 4a, 4j and 4k showed stronger ECV-304 cell pre-protection effects than carnosine. Plasma stability assay results showed that compared with carnosine, eleven compounds had good plasma stability.

    Synthesis, Antifungal Activity and Structure-activity Relationship of 2-Methoxycarbonyl/ethoxycarbonyl-4-fluorophenyl-1,5-benzothiazepines
    FAN Shili, ZHANG Bo, GAO Liye, WANG Lanzhi, BIAN Yanqing, LI Yuan
    2014, 35(12):  2574-2583.  doi:10.7503/cjcu20140353
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    Using A and B as the prototypical structure, eleven 1,5-benzothiazepine derivatives 3a—3k were synthesized and evaluated for their antifungal activity against C. albicans and C. neoformans via the disk diffusion method. The results showed that benzothiazepines 3a, 3b and 3d—3f had good antifungal activity against C. neoformans, compound 3c had moderate activity, and 7-chloro-substituted analogues 3g—3k were weakly active or inactive. In addition, all of the benzothiazepines 3a—3k were almost inactive against C. albicans. Furthermore, compounds 3a, 3b and 3d—3f, which had good antifungal activities, were subjected to further pharmacological evaluation, including determining the dose dependence of the antifungal activity, minimum inhibitory concentration(MIC) and minimum fungicidal concentration(MFC) against C. neoformans. The results showed that the MIC and MFC values for above compounds were much lower than those of fluconazole. In order to examine the structural features responsible for the antifungal activity of compounds 3a—3f, four series of 1,5-benzothiazepine derivatives 4a—4f, 5a—5f, 6a—6f and 7a—7c were synthesized and screened for their antifungal activity. The results demonstrated that the methoxycarbonyl/ethoxycarbonyl group at the 2 position and imine moiety on the seven-membered ring of benzothiazepines 3a—3f was critical to their biological activity. The results also indicated that replacement of sulfur atom in the molecules with nitrogen or oxygen atom led to decrease in activity of this series of compounds.

    Design and Synthesis of Pyridinylisoxazoles and Their Anticancer Activities
    YANG Hongliang, XU Guoxing, BAO Meiying, ZHANG Dapeng, LI Zhiwei, PEI Yazhong
    2014, 35(12):  2584-2592.  doi:10.7503/cjcu20140333
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    Based on the X-ray co-crystal structures of reported allosteric kinase inhibitors bound to their corresponding protein kinases, a pharmacophore model was proposed. To examine the validity of this hypothesis, 21 new pyridinylisoxazole derivatives were designed and synthesized. Their structures were confirmed using 1H NMR, 13C NMR and MS data. Their inhibitory effects against human breast cancer cell(MCF-7) proliferation were evaluated. Preliminary results indicated that some of these pyridinylisoxazole derivatives possess potent anti-proliferative activities, with IC50 data in the micromolar range. The mechanism-of-action of these compounds is under investigation.

    Electronic Structure and Molecular Packing of Regiosymmetric Oligo(3-methylthiophenes)
    ZHOU Bing, LIU Chuanlin, YANG Jiping, CHEN Gong, HUANG Pengcheng
    2014, 35(12):  2593-2597.  doi:10.7503/cjcu20140276
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    The electronic structure and molecular packing of novel oligo(3-methylthiophenes), that is dimer(Br2MT) and tetramer(Br4MT), with highly regiosymmetric structure were synthesized and investigated. The maximum UV absorption band of Br4MT in dilute chloroform solution was found at 331 nm, exhibiting a red shift of 60 nm to that of Br2MT chloroform solution. An increased π-orbital overlap and large Stokes shift were observed in the electronic spectra of Br2MT and Br4MT. As identified by wide-angle X-ray structure analysis, the π-stacking distance in the crystals of the oligo(3-methylthiophenes) gave 0.08 nm lower than that of poly(3-alkylthiophenes). The molecular packing arrangements showed a well-ordered lamellar structure resulting from strongly π-stacking of the thiophene rings. The electronic structure and molecular packing of the regiosymmetric oligo(3-methylthiophenes) were favorable for the enhancement of charge transport properties.

    Physical Chemistry
    Influence of the Surface Species over Co3O4 on the Formaldehyde Catalytic Oxidation Performance
    ZHANG Ye, ZHOU Jiajia, WU Guisheng, MAO Dongsen, LU Guanzhong
    2014, 35(12):  2598-2604.  doi:10.7503/cjcu20140757
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    The Co3O4 catalysts were prepared via precipitation methods, and then were pretreated in N2 or O2 at different temperatures. Based on the study of formaldehyde catalytic oxidation, the catalytic performances were investigated with the detailed surface characterization via temperature programmed desorption(O2/CO2-TPD, HCHO-TPSR), thermogravimetric-differential scanning calorimetry(TG-DSC) and in situ diffuse reflectance infrared fourier transform spectroscopy(in situ DRIFTS). The results presented that Co3O4-N2-200 showed the optimal catalytic performance, because there were rich unsaturated coordination centers of Co3+ and negative oxygen ions with weak bond strength on the surface of Co3O4-N2-200, which was ready to adsorb formaldehyde to form bidentate formate, and then decompose to products via monodentate formate. With increasing pretreatment temperature, the amount of negative oxygen ions decreased, accordingly the catalytic activity for formaldehyde catalytic oxidation decreased due to slow decomposition rate of desorbed bidentate formate.

    Theoretical Studies on the Substrate Binding Mode and Regioselectivity of Human CYP2C9 with S- and R-Warfarin
    WU Yunjian, CUI Yinglu, ZHENG Qingchuan, ZHANG Hongxing
    2014, 35(12):  2605-2611.  doi:10.7503/cjcu20140713
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    Cytochrome P450(CYP)2C9, a member of the 2C subfamily of CYPs, plays important role in the oxidative metabolism of amount of current clinical drugs. CYP2C9 shows the substrate regioselectivity toward Warfarin. The currently available X-ray structure of CYP2C9-S-Warfarin complex(PDB ID: 1OG5) shows a non-productive orientation of the S-Warfarin bound in the active site of CYP2C9. A series of investigations including automatic docking, molecular dynamics(MD) simulation, combined with tunnel analysis and the MM-GB/SA calculation, identified a 6-, 7-hydroxylation state of the substrate binding mode in the re-dock complex structure, as well as the “metastable state” in the crystal structure. In addition, the comparison of the CYP2C9 binding to S- and R-Warfarin shows the structural features relevant to the substrate regioselectivity of CYP2C9. According to 100 ns MD simulations, the key residues that, in the active binding site, particularly Phe cluster residues, are proposed to play indispensable role in the stabilization of substrates. The investigation of CYP2C9-substrate binding modes provides detailed insights into the structural features of human CYP2C9 toward Warfarin at the atomic level, and will be valuable information for drug development.

    Synthesis and Characterization of Graphene Film via Photo-chemical Reduction of Graphene Oxide
    LI Bing, GAO Feng, YANG Guangmin, TIAN Miaomiao, QU Xuesong, ZHANG Xintong
    2014, 35(12):  2612-2615.  doi:10.7503/cjcu20140701
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    Graphene film pattern was prepared by photo-chemical reduction. The thermal stability and photoluminescence(PL) properties of photo-chemical reduction graphene oxide(PRGO) were studied. Thermogravimetric analysis(TGA) results show that the photochemical reduction mainly causes the decrease of oxidation groups in the graphene oxide(GO) sheets, but has little effect on the water content in GO. PL results show that the emission of PRGO is obviously different from those of common-method-made GO when different laser wavelengths are used for excitation. When excited with 514 nm laser, the PL intensity of PRGO was lower than that of GO, accompanied with a red-shift of emission peak. In contrast, when an 830 nm laser is used, the PL intensity of PRGO is slightly higher than that of GO while the PL center positions are similar. The results indicate that the sp2C clusters with different sizes have different photoreduction activity, which is closely related to the unique band structures of GO.

    Direct Syntheses of Cu-Zn-Zr/SBA-15 Mesoporous Catalysts for CO2 Hydrogenation to Methanol
    LI Zhixiong, NA Wei, WANG Hua, GAO Wengui
    2014, 35(12):  2616-2623.  doi:10.7503/cjcu20140684
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    A series of high surface areas and different mental oxide contents of Cu-Zn-Zr/SBA-15 mesoporous catalysts CZZx/SBA-15(x=0.3, 0.4, 0.5, 0.6) was directly synthesized by impregnation method. The catalysts were characterized by N2 adsorption-desorption(BET), X-ray diffraction(XRD), transmission electron microscopy(TEM), H2 temperature-programmed reduction(H2-TPR), CO2 temperature-programmed desorption(CO2-TPD) and N2O titration technique(N2O-RFC). The catalytic activities of these catalysts were determined on the hydrogenation of CO2 to methanol in a fixed-bed reactor. The results showed that CZZx/SBA-15 catalysts possessed a highly ordered mesoporous structure, in which different grain size CuO, ZnO, ZrO2 species dispersed on the surface of SBA-15. A approximate linear relationship between the methanol synthesis activity and the total Cu0 surface area SCu was observed. CZZ0.4/SBA-15 catalyst showed the largest methanol selectivity SCH3OH=54.32%, which increased by 24.85% as compared with CZZ catalyst. However, the methanol synthesis selectivity and yield decreased with the increasing of metal oxide content, which strongly suggested that the surface structure of the CZZx/SBA-15 catalysts played an important role in CO2 hydrogenation to methanol.

    First Principles Calculations on Electronic Structures and Optical Absorption Properties of Non-metal Doped BiOCl
    WANG Yan, ZHANG Xiaochao, ZHAO Lijun, ZHAO Xiaoxia, SHI Baoping, FAN Caimei
    2014, 35(12):  2624-2631.  doi:10.7503/cjcu20140676
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    The band structures, density of states, formation energies and optical properties of different concentration Br and I doped BiOCl systems were investigated via first principles based on the density functional theory. The results show that the incorporation of Br 4p and I 5p orbitals can reduce the energy gap of BiOCl, and then broaden the photo-absorption range. The calculated formation energy indicates that Br-doped BiOCl system has higher stability than I-doped BiOCl at the same doping concentration. For B, C, N, Si, P, S doped BiOCl systems, the impurity energy levels are mainly contributed to the np states of doping elements, which can make the red-shift of photo-absorption band edge into visible light region. Especially, the impurity levels of S-doped BiOCl system located in the top of valence band are difficult to become recombination center of photon-generated carriers, which can result in the reduction of BiOCl band-gap and the red-shift of light-responding scope. The S-doped BiOCl system will be a preferable modification method to improve the photocatalytic activity of BiOCl.

    Preparation of PbO2+nano-WO3 Composite Electrode on Ti Substrate by Composite Electrodeposition and Its Oxygen Evolution Activity
    DAN Yuanyuan, ZHANG Li, CHEN Lizhuang, YUE Huijuan, LIN Haibo, LU Haiyan
    2014, 35(12):  2632-2637.  doi:10.7503/cjcu20140664
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    PbO2+nano-WO3 composite electrode materials were prepared by the composite electrodeposition method on Ti substrate with the intermediate SnO2-Sb2O5 layer. The composition, structure and morphology of the composite electrode materials were investigated by X-ray diffraction(XRD), X-ray photoelectron spectroscopy(XPS), scanning electron microscopy(SEM) analyses and double layer capacitance methode. The results indicate that porosity, roughness and electrochemically effective area of the composite electrode surface are increased because of the embedded nano-WO3. Then, the composite electrodes were used as anodes for oxygen evolution reaction(OER). The activities for the OER of the composites were explained by recording linear scanning voltammograms and Tafel plots. In contrast with the PbO2 electrode without nano-WO3, oxygen evolution onset potentials of the composite electrodes become lower, the overpotentials for oxygen evolution of composite electrodes are decreased, and the OER activities are improved significantly. The overpotential for oxygen evolution at the composite electrode could be lowered by approximately 300 mV compared to that of PbO2 electrode without nano-WO3.

    Molecular Simulations of Bio-compatible Metal-organic Frameworks for Drug Carrier Application
    QIAO Zhiwei, LI Libo, ZHOU Jian
    2014, 35(12):  2638-2644.  doi:10.7503/cjcu20140652
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    Adsorption and delivery of new haloalkane anesthetics——isoflurane by metal-organic frameworks(MOFs) as drug carriers were studied with the grand canonical Monte Carlo(GCMC) method. Five bio-compatible MOFs with metal centers of Fe, Mg or Ti were studied. Simulation results demonstrate that the loading of isoflurane increases with the pore volume of MOFs. In the atmospheric pressure(105 Pa), Fe-MIL-101 has the highest loading, which is twice as the mass of itself. According to radial distribution function(RDF) and configuration snapshot analysis, the main driving forces for isoflurane loading are hydrogen bonding and metal-drug interactions. It is shown that the adsorption energies of Fe-MIL-53 and Mg-MOF-74 are constant when drug loading changes, which may lead to a long-time stable release for anesthetics, and might be suitable for long time operation or postoperative pain relief; Ti-KUMOF-1, Fe-MIL-100 and Fe-MIL-10 tend to release a large amount of drugs quickly, which may be suitable for immediate anesthesia of emergency.

    Theoretical Studies on the Effect of Fapy-G on Base Pair Hydrogen Bond Complexes
    LIU Cui, ZHANG Qianhui, GONG Lidong, LU Linan, YANG Zhongzhi
    2014, 35(12):  2645-2653.  doi:10.7503/cjcu20140510
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    One of the primary oxidative DNA damage is 2,6-diamino-4-hydroxy-5-formamido pyrimidine, named Fapy-guanine(Fapy-G), which is the product of guanine oxidized at C8. The properties of 20 oxidative base pairs which contains Fapy-G were investigated via quantum chemistry methods. All model molecular structures were optimized with B3LYP/6-31+G* method and the frequency calculations were carried out to confirm that all the structures obtains were geometrically stable. The energies were determined at the MP2/aug-cc-pVDZ level with BSSE corrections. The calculation results show that N7, N9 became hydrogen bond donor from accepter. Natural atomic charge of N7, N9 and O6 get more negative. The ability of O6 as H-bond donor enhanced. The bond lengths of C5—N7 and N7—C8 were increased by 0.0045 and 0.0063 nm, C4—N9 was decreased by 0.0015 nm. Compared with bases monomers, natural atomic charge of proton acceptors in hydrogen bond complexes increased by 0.05 e averagely, which is 8% of the original charge; natural atomic charges for proton donors have a decrease of 0.02 e, which is 4% of the original charge. Compared with Fapy-G, when the N atom in Fapy-G six-membered ring was formed H-bond, the ring breathing and N-para-C vibrational frequencies were blue shifts. The vibrational frequencies were related to H-bond red shifts in all the base pairs. NH…N is stronger than NH…O in all the base pairs and in NH…N the hydrogen bond energy of donor N atom in six-membered ring are bigger than donor N atom in NH2 or open-ring. When Fapy-G pairs with base A, the binding energy region order is 1>2>4>3. When Fapy-G pairs with base T(R), the binding energy region order is 3=4>1>2. In water solvent, the binding energies of Fapy-G pairs with base C reduced to 41.84—58.58 kJ/mol, and the order of the binding energy was changed.

    Research on in situ Hydrogenation of o-Cresol over Ni/CMK-3 Catalysts
    LI Yanbin, XU Ying, MA Longlong, ZHANG Qi, WANG Tiejun, CHEN Guanyi, ZHANG Limin
    2014, 35(12):  2654-2661.  doi:10.7503/cjcu20140464
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    In situ hydrogenation was studied by means of Ni loading, temperature, initial pressure, and reaction time over Ni/CMK-3 catalysts. The catalysts were characterized by X-ray diffraction(XRD), H2 temperature programmed reduction(H2-TPR) and N2 adsorption-desorption isotherms. The results revealed that the optimal conditions were confirmed as follow: Ni loading of 20%(mass fraction), reaction temperature of 230 ℃, initial pressure of 0.1 MPa, reaction time of 9 h for in situ hydrogenation. The maximum conversion of o-cresol in optimal condition was determined as 47.56%. Compared with the effect of hydrogen donor solvents, formic acid was the best of four kinds of solvents. The comparsion of cresol isomers, recyclability of Ni/CMK-3 were also discussed.

    Electrochemical Behavior of Pr(Ⅲ) in the LiCl-KCl Melt on a Ni Electrode
    LI Mei, LI Wei, HAN Wei, ZHANG Milin, YAN Yongde
    2014, 35(12):  2662-2667.  doi:10.7503/cjcu20140405
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    The electrochemical behavior of Pr(Ⅲ) on a Ni electrode in the LiCl-KCl melt and the alloying mechanism of Pr-Ni alloys were investigated by cyclic voltammetry, square wave voltammetry, chronopoten-tiometry and open-circuit chronopotentiometry. Cyclic voltammetry and square wave voltammetry experiments indicate that the reduction of Pr(Ⅲ) ions into Pr metal occur in a single step with three electrons exchanged. Compared with the cyclic voltammograms on an inert Mo electrode, four reduction peaks are observed, which indicates the under-potential deposition of Pr(Ⅲ) on the reactive Ni electrode due to the formation of Pr-Ni intermetallic compounds. The Pr-Ni alloys obtained by potentiostatic electrolysis were characterized by X-ray diffraction(XRD) and scanning electron micrograph-energy dispersive spectrometry(SEM-EDS). The results show that only one Pr-Ni intermetallic compound, i.e. PrNi2, PrNi3, Pr2Ni7 or PrNi5, is obtained at each potential, respectively. This process can also be used for other electrochemical formation of lanthanide-Ni alloys.

    Thermodynamic Modeling of the LiF-CrF3 Binary System
    YIN Huiqin, WANG Kun, LIU Wenguan, XIE Leidong, HAN Han, WANG Wenfeng
    2014, 35(12):  2668-2673.  doi:10.7503/cjcu20140396
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    This paper presents a comprehensive thermodynamic modeling of the LiF-CrF3 system. The intermediate phase Li3CrF6 was described by the stoichiometric compounds model and a comparative treatment of liquid phase was performed with the subregular solution model and associate solution model, respectively. All the model parameters were optimized by the experimental and first-principle predicted data within the framework of calculation of phase diagrams(CALPHAD) method. The final calculated results show that the asso-ciate solution model can better describe the experimental phase equilibrium data than subregular solution model in the liquid phase.

    Specificity of π-π Interactions in α/β Protein Folding
    WANG Qin, LI Xiaoqin, MA Shuai
    2014, 35(12):  2674-2679.  doi:10.7503/cjcu20140389
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    Protein folding study is one of the main ways to investigate structural stability and mechanism of proteins. π-π Interaction has been focused much attention on its role in the stability of protein structure and functions. In this paper, two typical protein folds of α/β protein were selected for the research, π-π interactions of 205 low similarity protein samples were statistically analyzed. The results showed that the distribution density of π-π interactions in (α/β)8-barrel fold was higher than those of classical Rossmann fold and the difference was more significant in the critical local area, aromatic amino acids easily form π-π interactions in (α/β)8-barrel, the three π-π interaction combinations corresponding to Trp appearing in (α/β)8-barrel were significantly higher than classic Rossmann and (α/β)8-barrel fold had greater ability to form complex π-network than classical Rossmann fold. In a word, π-π interactions in different folding types of α/β protein exist specificity. π-π Interaction effects the stability of (α/β)8-barrel stronger than the classical Rossmann.

    Electrocatalytic Oxidation of Dopamine at Graphene Modified Glass Carbon Electrode
    DANG Guoju, WANG Miao, WANG Zhaoqing, LI Haiyan, ZHANG Quansheng
    2014, 35(12):  2680-2687.  doi:10.7503/cjcu20140277
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    The graphene oxide(GO) bonded on glass carbon electrode(GCE) using 3-mercaptopropyol trimethoxysilane(METMS) as molecular bridge were electrochemically reduced to reduced graphene oxide(rGO) to form graphene modified glass carbon electrode(rGO-METMS-GCE). GO-METMS-GCE and rGO-METMS-GCE were characterized by SEM, FTIR, Raman spectroscopy and AFM. The electrochemical performances of rGO-METMS-GCE were studied by cyclic voltammetry(CV) and differential voltammetry(DPV). The results show that the electrocatalytic oxidation current of dopamine(DA) on rGO-METMS-GCE is about 4 times that on bare GCE. The oxidation and reduction potential difference(ΔEp) of rGO-METMS-GCE is 66 mV, lower than that of bare GCE(202 mV). The rGO-METMS-GCE has remarkable electrocatalytic activity toward dopa mine oxidation and the redox reversibility of dopamine on the rGO-METMS-GCE is improved greatly.

    Preparation of (PtAuPt)HN/GC and Its Electrocatalytic Performance for Formic Acid Oxidation
    SHANG Zhongjin, YAN Liangliang, RAO Guishi, XIONG Ting, TIAN Wei, LIN Xuan, ZHONG Qiling, REN Bin
    2014, 35(12):  2688-2693.  doi:10.7503/cjcu20140188
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    Se@Pt@Au@Pt multilayer core-shell nanoparticles were synthesized in bulk using selenium colloids as template. After removing the selenium template by chemical method, Pt-Au-Pt hollow nanospheres[(PtAuPt-Se)HN], which containing a small amount of residual selenium, were synthesized and used to modify GC electrode. After the residual selenium were removed from (PtAuPt-Se)HN/GC by electrochemical method, (PtAuPt)HN/GC was obtained. Scanning electron microscopy(SEM), transmission electron microscopy(TEM), energy dispersive X-ray spectrocopy(EDS) and X-ray diffraction(XRD) were used to characterize their surface morphologies, structures and compositions. The electrocatalytic oxidation activity of (PtAuPt)HN/GC and Pt/C/GC were measured by using formic acid as a probe molecule. Cyclic voltammogram(CV) reveals that the current density of the formic acid oxidation on (PtAuPt)HN/GC was four times as large as that of the latter when the potential was 0.35 V. The potential of (PtAuPt)HN/GC was shifted negatively about 340 mV compared to the Pt/C/GC when the current density was 0.30 mA/cm2. The chronoamperometry of (PtAuPt)HN/GC and Pt/C/GC was 0.06 and 0.02 mA/cm2 respectively after 600 s. The results show that the electrocatalytic activity of (PtAuPt)HN for formic acid oxidation was significantly higher than that of Pt/C.

    Synthesis and Optic Properties of Sulfide/Silica Nanocomposite Material
    XU Linxu, CUI Fang, WANG Hao, YAO Tongjie, CUI Tieyu
    2014, 35(12):  2694-2697.  doi:10.7503/cjcu20140683
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    In conventional methods to preparation silica, it is inevitably to use the acid or basic catalysts, which have a destructive effect on molecules or particles that are sensitive to pH. These methods have significant limitations in the preparation of the silica composites materials. Therefore, it is still a great challenge to find a mild way to synthesize silica. In this paper, we used synthesized of alanine cadmium as a precursor of the nanoparcitles, taking advantage of the amine group in the alanine cadmium molecule as catalyst to catalyze siloxane hydrolysis and condensation without added acid or basic catalysts, meanwhile, the alanine cadmium was introduced to the silica. Then the CdS nanoparcitles were prepared by in situ the way of vulcanization. The characterization of the material through Fourier transform infrared spectroscopy, proton nuclear magnetic resonance, ultraviolet-visible spectrum, fluorescence microscopy and transmission electron microscopy shows that the nanocomposites material with the CdS particle uniformly distribution in silica are synthesized. The material has excellent fluorescence properties.

    Polymer Chemistry
    Preparation of Styrene-isoprene-styrene Thermoplastic Elastomer by Three Times Feeding Method of Reactive Extrusion
    SHAN Dong, YANG Long, WANG Jiming, ZHENG Anna
    2014, 35(12):  2698-2705.  doi:10.7503/cjcu20140776
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    Styrene/isoprene/styrene(SIS) triblock thermoplastic elastomer was polymerized by three times feeding method using a co-rotating intermeshing twin screw extruder as the reactor and n-butyllithium as the initiator. 1H NMR spectra show that the polyisoprene block of the copolymer is mainly composed of 1,4-polyisoprene structure. The molecule chains of the copolymers were degraded using hydrogen peroxide catalyzed by osmium tetroxide, the segments of polystyrene after oxidization were characterized by gel permeation chromatography(GPC) cooperating with the multi-angle laser light scattering(MALLS) instrument. It was found that the copolymers consisted of polystyrene-polyisoprene-polystyrene(PS-PI-PS) three blocks. Cooperated with the survey of dynamic mechanical analysis(DMA) and transmission electron microscope(TEM) photographs, it was confirmed that styrene/isoprene/styrene(SIS) had two phase separation structure. Tensile testing showed the relationship between tensile strength of the copolymer with styrene content.

    Performance of PBS-based Copolymer Containing Different Ether Bond and Its Enzymatic Degradation by Molecular Simulation
    ZHANG Min, JING Jingjing, LI Chengtao, WANG Hui, MA Xiaoyan
    2014, 35(12):  2706-2712.  doi:10.7503/cjcu20140722
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    Poly(butylene succinate-co-thiodiglycol succinate)[P(BS-co-TDGS)] and poly(butylene succinate-co-diglycol succinate)[P(BS-co-DEGS)] were synthesized by incorporating thioether group and ether oxygen group to the main chain of poly(butylene succinate)(PBS). Their thermal properties and crystallinity were compared by thermography analysis(TG) and X-ray diffraction(XRD). The degradation and their differences were studied in aqueous media with Candida antarctica lipase N435(CALB) as a catalyst. The possible state of aggregation of copolymers and the combination between N435 lipase and substrate were also studied by molecular simulation. The results verify that the crystallinity and thermal stability of P(BS-co-TDGS) decrease. In addition, molecular docking simulation results show that the binding energy of N435 enzyme and diethylene glyol succinic-diethylene glyol(DEGS-DEG) was larger. That is, the docking of substrate P(BS-co-DEGS) containing ester bond such as thiodiglycol succinate with the active site of N435 lipase was more stable.

    Preparation and Properties of Composite Filtration Membranes Containing Energy-storage Nanofibers
    WANG Haixia, LIU Minqiao, CUI Jianping, SHI Haifeng, Qi Lu, WANG Dujin
    2014, 35(12):  2713-2719.  doi:10.7503/cjcu20140619
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    Two type of composite membranes(NFCM) containing poly(stearyl methacrylate)(PSMA)/poly(ethylene terephthalate)(PET) nanofiber supporting layer, prepared by coaxial electrospinning technology, and poly(vinylidene fluoride)(PVDF) substrate, were prepared using water or ethanol as the coagulation solution. NFCM has the low pressure and high water flux against the bulk PVDF membrane at the same condition. The morphological structure, the pure water flux and the rejection of NFCM show the strong dependence upon the solvent-treated process. The water flux of NFCM@EtOH is in the range from 100 to 1400 L/(m2·h); while for NFCM@H2O, its water flux only is between 40 and 220 L/(m2·h), indicating that EtOH shows the greatly influence on the surface porosity of membrane. The tensile strength of membrane changes from 0.925 MPa of the original PVDF to 4.28 MPa of NFCM, demonstrating that the incorporated nanofibers can effectively improve the mechanical property of PVDF membrane. Obvious thermal behaviour and the temperature buffering ability appear in NFCM, and it exhibits an active response when temperature is below 50 ℃. The slowdown amplitude of water flux with temperature is observed in NFCM as compared with the control. The prepared NFCM containing PSMA/PET nanofiber as the supporting layer provides a way to obtain the high-performance composite membrane with the high water flux.

    Tribological Properties of PTFE/PEI and Graphite/PEI Blends
    MA Yanqiong, TAN Zhongyang, LI Yujie, WANG Daming, DANG Guodong, CHEN Chunhai
    2014, 35(12):  2720-2724.  doi:10.7503/cjcu20140416
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    The tribological performances of polyetherimide(PEI) composite materials filled with polytetrafluoroethylene(PTFE) and graphite were evaluated on UMT-2 friction and wear tester, respectively. The microstructures of worn surfaces, cross-sections of the PEI composite were examined with scanning electron microscope(SEM), and wear mechanism was analyzed. The result showed that PEI composite filled with PTFE and graphite were improved significantly on friction and wear properties. The friction coefficient is reduced to below 0.3(the friction coefficient of pure PEI is 0.41), the wear rate is reduced by 3 orders of magnitude. When filled with 10%PTFE in composites PTFE system, the friction coefficient of the composites is lowest, and the friction coefficient of the graphite counterpart is lowest in 15% graphite content. The lowest friction coefficient is 0.23 and 0.27. For the wear rate, PEI composite materials filled with PTFE and graphite are both decreased with the content increasing respectively. Consequently, compared with the PEI composite materials filled with graphite, the PEI composite materials filled with PTFE has more excellent tribological performance and mechanical behavior. The mechanical behavior of two kinds of the PEI composites was also measured, such as tensile strength, bending strength, impact strength and Rockwell hardness. The results show that, when the mass fraction of 5%—15%, which is the best tribological performance improvement in addition, comprehensive mechanical properties of blends of materials is still good.