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Chinese Journal of Structural Chemistry 2015年第6期34卷 965-972页

作者： YAN Wei-Hong SHEN Ming-Le JI E-Yu HUANG Ya-Ping LIU Xue-Guo Nanyang Key laboratory of industrial microbiology School of Biology and Chemical Engineering Nanyang Institute of Technology

Three complexes [AMP][Ni（mnt）2]·CH3CN （1, AMP = 1-（9-anthrylmethyl）pyri- dinium）, [DPI]2[Ni（nmt）2]I （2, DPI = diphenyliodonium） and [DD][Ni（mnt）2]2·2H2O （3, DD = dimethylenediamine） have been prepared and characterized by elemental analyses and IR spectroscopy. X-ray diffraction studies show that three complexes crystallize in the same triclinic space group Pi, and anionic accumulations are formed in a column shape. The results show that different counter-cations could induce versatile anionic stacks. The structures of three complexes exhibit rich hydrogen bonding interactions. In addition, UV-VIS properties of them are also investigated.

关键词： maleonitriledithiolate syntheses crystal structure

A Three-dimensional Ba(Ⅱ) Coordination Polymer Based on H_4AQTC(Anthraquinone-1,4,5,8-tetracarboxylic Acid): Quinone Oxygen Atoms Participate in Coordination

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Chinese Journal of Structural Chemistry 2015年第1期34卷 133-139页

作者：闫卫红杨丽斌申明乐姬鄂豫 Nanyang Key laboratory of industrial microbiology School of Biology and Chemistry EngineeringNanyang Institute of Technology

A novel coordination polymer [Ba2（AQTC）（H2O）3]n（1, H4 AQTC = anthraquinone-1,4,5,8-tetracarboxylic acid） has been prepared under hydrothermal conditions and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectroscopy and thermogravimetric analysis. Two quinone oxygen atoms and all carboxylate oxygen atoms of AQTC4- are involved in coordination. Two equivalent barium ions are mainly linked by carboxylate oxygen atoms into a dimer. Neighbouring dimers are further connected by the AQTC4- ligand through carboxylate oxygen atom, leading to a 1-D chain structure. Every two adjacent chains are mainly further connected by face carboxylate oxygen atoms and water molecule, generating a two-dimensional layer structure. Such 2-D layer structures are connected with O（6） and O（6C） atoms from water molecules to form a 3-D structure. In addition, luminescent properties of 1 are also investigated.

关键词： anthraquinone-1,4,5,8-tetracarboxylic acid crystal structure quinone oxygen

Two Ion-pair Complexes Constructed by[M(mnt)_2]^(n-) (M=Ni,Co,mnt = Maleonitriledithiolate):Syntheses, Characterization and Thermal Stability

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Chinese Journal of Structural Chemistry 2015年第2期34卷 306-312页

作者：闫卫红姬鄂豫申明乐李朝艳李霞徐雪丽 Nanyang Key laboratory of industrial microbiology School of Biology and Chemistry Engineering Nanyang Institute of Technology

Two new ion-pair complexes [Co（BBP）2]2[Ni（mnt）2]CI2·4DMF-2H20 （1, BBP 2,6-bis（benzimidazol-2＇-yl） pyridine, rant = maleonitriledithiolate） and [（Py）2CH2][Co（mnt）2]2· 4DMF （2） have been synthesized and characterized by elemental analyses, IR spectroscopy, thermogravimetric analyses and single-crystal X-ray diffraction. X-ray diffraction studies show that complex 1 crystallizes in monoclinic, space group P21/c. The crystal of 2 belongs to a triclinic system with space group P1. Due to the hydrogen bonding interactions, anions and cations formed the mixed packing in complex 1 while the anions and cations formed segregated columns in 2. in addition, thermogravimetric analyses of the two complexes are also investigated.

关键词： maleonitriledithiolate, crystal structures, hydrogen-bond

A cold adapt and ethanol tolerant endoglucanase from a marine Bacillus subtilis

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Chinese Journal of Chemical Engineering 2018年第12期26卷 2601-2606页

作者： Dongsheng Xue Xuhao Zeng Chunjie Gong Dongqiang Lin Shanjing Yao Key laboratory of Fermentation Engineering (Ministry of Education) Hubei Provincial Cooperative Innovation Center of Industrial Fermentation Hubei Key Laboratory of Industrial MicrobiologyHubei University of Technology Department of Chemical and Bioengineering Zhejiang University

The catalytic properties and thermodynamic kinetics of the endoglucanase from a marine Bacillus subtilis were analyzed. Optimum pH and temperature of the endoglucanase activity were 5.0 and 35 °C. The endoglucanase activity, melt point temperature was 1.13 folds(247.02 U·ml^(-1)), 2.1 °C higher(39.2 °C) in 6% ethanol solution than that(218.60 U·ml^(-1)),(37.1 °C) in free ethanol. At 40 °C–55 °C, Gibbs free energy, ΔG, and the content ofα-helix was higher in 6% ethanol solution than that in ethanol free solution. The increasing of α-helix content led to higher activity and better thermostability in ethanol solution. The cold adapt ethanol tolerant endoglucanase was valuable for bioethanol product by simultaneous saccharification and fermentation process.

关键词： Endoglucanase Ethanol tolerant Cold adapt Bioethanol

Geochemical evidences of trace metal anomalies for finding hydrocarbon microseepage in the petroliferous regions of the Tatipaka and Pasarlapudi areas of Krishna Godavari Basin,India

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Petroleum Science 2013年第1期10卷 19-29页

作者： Rasheed M A Lakshmi M Rao P L S Kalpana M S Dayal A M Patil D J microbiology laboratory Petroleum Geochemistry Group National Geophysical Research Institute (Council of Scientific and Industrial Research)

The long-term seepage of hydrocarbons, either as macroseepage or microseepage, can set up near-surface oxidation reduction zones that favor the development of a diverse array of chemical and mineralogical changes. The bacterial oxidation of light hydrocarbons can directly or indirectly bring about significant changes in the values of pH and Eh of the surrounding environment, thereby also changing the stability fields of the different mineral species present in that environment. The paper reports the role of hydrocarbon microseepage in surface alterations of trace metal concentrations. In this study trace metal alterations were mapped that appear to be associated with hydrocarbon microseepages in the oil/ gas fields. A total of 50 soil samples were collected near oil and gas fields of the Tatipaka and Pasarlapudi areas of the Krishna Godavari Basin, Andhra Pradesh. The soil samples were collected from a depth of 2-2.5 m. The paper reports the chemical alterations associated with trace metals in soils that are related to hydrocarbon microseepages above some of the major oil and gas fields of this petroliferous region. Trace metals, such as scandium （Sc）, vanadium （V）, chromium （Cr）, cobalt （Co）, nickel （Ni）, copper （Cu）, zinc （Zn）, barium （Ba） and strontium （Sr）, in soil samples were analyzed using inductively coupled plasma- mass spectrometry （ICP-MS）. The concentrations of Sc （8 to 40 mg/kg）, V （197 to 489 mg/kg）, Cr （106 to 287 mg/kg）, Co （31 to 52 mg/kg）, Ni （65 to 110 mg/kg）, Cu （88 to 131 mg/kg）, Zn （88 to 471 mg/kg）, Ba （263 to 3,091 mg/kg） and Sr （119 to 218 mg/kg） were obtained. It was observed that the concentrations of trace elements were tremendously increased when they were compared with their normal concentrations in soils. The analysis of adsorbed soil gas showed the presence of high concentrations of YC2＋（C2H6, C3H8 and n-C4H10） ranging from 7 to 222 μg/kg respectively. Integrated studies of trace elements over adsorbed light gaseous hydrocarbons （2C2

关键词： Hydrocarbons microseepage trace metal alterations adsorbed soil gas Krishna Godavari Basin

Preparation and Crystal Structure of 12β,15α-dihydroxyprogesterone

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Chinese Journal of Structural Chemistry 2011年第12期30卷 1687-1690页

作者：孙华沈妍君赵旭王敏 Key laboratory of industrial microbiology Ministry of EducationCollege of BiotechnologyTianjin University of Science and Technology

Progesterone（1） was biotransformed into the title compound 12β,15α-dihydroxy-progesterone（2） with Colletotrichum lini *** biotransformation process was monitored with *** structure of 2 was determined by 1H NMR,13C NMR,ESI-MS and single-crystal X-ray *** crystal of the compound belongs to orthorhombic,space group P212121 with a = 8.0671（9）,b = 12.3970（15）,c = 18.532（3） ,Z = 4,V = 1853.3（4）3,Dc = 1.242 mg/m3,μ = 0.084 mm-1,F（000） = 752,R = 0.0373 and wR = ***-crystal X-ray diffraction analysis reveals that a 1D supramolecular structure of 2 has been constructed by multiply intermolecular O（2）-H（2）…O（4） and O（3）-H（3）…O（2） H-bonding interactions.

关键词： crystal structure progesterone 12β 15α-dihydroxyprogesterone biotransformation

Preparation and Crystal Structure of 15α-Hydroxyl-oleanolic Acid

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Chinese Journal of Structural Chemistry 2010年第12期29卷 1798-1801页

作者：孙华刘婷沈妍君张黎明王敏 Key laboratory of industrial microbiology Ministry of EducationCollege of BiotechnologyTianjin University of Science and Technology

The compound 15α-hydroxyl-oleanolic acid was biotransformed from oleanolic acid with Colletotrichum lini AS3.4486,and its structure was characterized by 1H NMR,13C NMR,HR-ESI-MS and single-crystal X-ray *** crystal of the title compound belongs to monoclinic,space group R3 with a=34.255（5）,b=34.255（5）,c=6.8671（14）,β=90°,Z=9,V=6978（2）3,Mr=490.70,Dc=1.051 mg/m3,μ=0.069 mm-1,F（000）=2430,R=0.0375 and wR=*** title compound is stacked into a three-dimensional network through hydrogen bonds.

关键词： crystal structure oleanolic acid 15α-hydroxyl-oleanolic acid biotransformation

Molecular basis of cross-interactions between Aβ and Tau protofibrils probed by molecular simulations

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Chinese Journal of Chemical Engineering 2023年第3期55卷 173-180页

作者： Fufeng Liu Luying Jiang Jingcheng Sang Fuping Lu Li Li State Key laboratory of Food Nutrition and Safety Key Laboratory of Industrial Fermentation Microbiology of Ministry of EducationTianjin Key Laboratory of Industrial MicrobiologyCollege of BiotechnologyTianjin University of Science&TechnologyTianjin 300457China College of Marine and Environmental Science Tianjin University of Science&TechnologyTianjin 300457China

Amyloid β-protein(Aβ) and Tau, two common pathogenic proteins associated with Alzheimer’s disease(AD), cross-interact, and thus co-assemble into hybrid aggregates. However, molecular mechanism of the cross-interactions remains unclear. To explore the issue, docking and molecular dynamics(MD) simulations were coupled to study the cross-interactions between Aβ pentamer and Tau pentamer. Four stable hybrid decamer conformations including double layer, single layer, block, and part-in were obtained by protein-protein docking software HADDOCK 2.2. Then, MD simulations were used to explore the molecular mechanism of cross-interactions between Aβ pentamer and Tau pentamer. The results of MD simulations showed that the part-in structure was the most stable among all the above four representative ones. The binding energy between Aβ and Tau was about-759.77 kJ·mol-1in the part-in structure. Moreover, the part-in conformation would undergo conformational transition, which would improve its hydrophobicity and make the structure more compact. This work offers a structural understanding of cross-interactions between Aβ and Tau linked to AD.

关键词： Alzheimer’s disease Amyloidβ-protein Tau Cross-interactions Protein-protein docking Molecular dynamics simulation

Crystal structures of D-psicose 3-epimerase from Clostridium cellulolyticum H10 and its complex with ketohexose sugars

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Protein & Cell 2012年第2期3卷 123-131页

作者： Hsiu-Chien Chan Yueming Zhu Yumei Hu Tzu-Ping Ko Chun-Hsiang Huang Feifei Ren Chun-Chi Chen Yanhe Ma Rey-Ting Guo Yuanxia Sun industrial Enzymes National Engineering laboratory Institute of Industrial BiotechnologyChinese Academy of SciencesTianjin 300308China Institute of Biological Chemistry Academia SinicaTaipei 115TaiwanChina CAS Key laboratory of Pathogenic microbiology and Immunology Institute of MicrobiologyChinese Academy of SciencesBeijing 100101China

D-Psicose 3-epimerase(DPEase)is demonstrated to be useful in the bioproduction of D-psicose,a rare hexose sugar,from D-fructose,found plenty in *** cellulolyticum H10 has recently been identified as a DPEase that can epimerize D-fructose to yield D-psicose with a much higher conversion rate when compared with the conventionally used *** this study,the crystal structure of the *** DPEase was *** enzyme assembles into a tetramer and each subunit shows a(β/α)8 TIM barrel fold with a Mn2+metal ion in the active *** crystal structures of the enzyme in complex with substrates/products(D-psicose,D-fructose,D-tagatose and D-sorbose)were also *** the complex structures of *** DPEase with D-psicose and D-fructose,the enzyme has much more interactions with D-psicose than D-fructose by forming more hydrogen bonds between the substrate and the active site ***,based on these ketohexosebound complex structures,a C3-O3 proton-exchange mechanism for the conversion between D-psicose and D-fructose is proposed *** results provide a clear idea for the deprotonation/protonation roles of E150 and E244 in catalysis.

关键词： D-psicose 3-epimerase ketohexose complex structure

Synthesis and Characterization of Carboxyl-terminated Polyethylene Glycol Functionalized Mesoporous Silica Nanoparticles

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Journal of Wuhan University of Technology(Materials Science) 2018年第6期33卷 1540-1545页

作者： WANG Yu LIU Mingxing Key laboratory of Fermentation Engineering (Ministry of Education) Hubei Provincial Cooperative Innovation Center of Industrial Fermentation National "111" Center for Cellular Regulation and Molecular Pharmaceutics Hubei Key Laboratory of Industrial MicrobiologyHubei University of Technology

Colloidal mesoporous silica nanoparticles functionalized with carboxy-terminated polyethylene glycol(CMS-PEG-COOH) were successfully synthesized by covalently grafting dicarboxy-terminated polyethylene glycol(HOOC-PEG-COOH) on the surface of the amino functionalized CMS nanoparticles with amide bond as a cross linker. Moreover, the structural and particle properties of CMS-PEG-COOH were characterized by nuclear magnetic resonance spectroscopy(1 H-NMR), transmission electron microscopy(TEM), dynamic light scattering(DLS), nitrogen adsorption-desorption measurements, X-ray diffraction(XRD), and Fourier transform infrared spectroscopy(FT-IR). The nanomaterials presented a relatively uniform spherical shape morphology with diameters of about 120 nm,and favorable dispersibility in weak acid solution. The CMSPEG-COOH exhibited no changes in the state of amorphous, while the mesopores sizes of 5.25 nm might provide the nanomaterials with large capacity for the loading and releasing of drugs. So the results indicated that CMSPEG-COOH might be a critical nanomaterial for drug delivery system in the future.

关键词： mesoporous silica nanoparticles polyethylene glycol functionalization carboxy-terminated synthesis