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Design,synthesis and antitumor evaluation of a new series of N-substi-tuted-thiourea derivatives

Acta Pharmacologica Sinica 2006年第9期27卷 1259-1271页

作者： Jian LI~2 Jin-zhi TAN~2 Li-li CHEN~2 Jian ZHANG~2 Xu SHEN~(2,3)Chang-lin MEI~(4,6)Li-li FU~4 Li-ping LIN~5 Jian DING~5 Bing XIONG~2 Xi-shan XIONG~4 Hong LIU~(2,6)Xiao-min LUO~(2,6)Hua-liang JIANG~(2,3)2 Drug Discovery and Design Centre,State Key Laboratory of Drug Research,shanghai Institute of Materia Medica,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 201203.china 3 school of pharmacy.east china university of science and technology,shanghai 20023.,china 4 Division of Nephrology,Department of Internal Medicine,Changzheng Hospital,Second Military Medical university,shanghai 200003,china 5 Division of Antitumor Pharmacology,shanghai Institute of Materia Medica,shanghai 201203.china Drug Discovery and Design Centre State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai China school of pharmacy East China University of Science and Technology Shanghai China Division of Nephrology Department of Internal Medicine Changzheng Hospital Second Military Medical University Shanghai China Division of Antitumor Pharmacology Shanghai Institute of Materia Medica Shanghai China

Aim:To design and synthesize a novel class of protein tyrosine kinase inhibitors,featuring the N-(2-oxo-1,2-dihydroquinolin-3-yl-methyl)-thiourea ***:First,compounds 1 and 2 were identified using the virtual screeningapproach in conjunction with binding assay based on surface plasmon ***,3 regions of compounds 1 and 2 were selected for chemical *** compounds were characterized potent inhibitory activities toward thehuman lung adenocarcinoma cell line SPAC ***:Forty new compounds(1-2,3a-g,4a-w,and 5a-l)were designed,synthesized and *** com-pounds(1,3e,41,4w,5a,and 5b)were found to show promising inhibitory activityagainst the SPAC1 tumor cell *** inhibitory activity of compound 5aincreases approximately 10 times more than that of the original compound ***:This study provides a promising new template with potential antitu-mot activity.

关键词： N-substituted-thiourea derivatives antitumor SPAC1 tyrosine kinase inhibitor virtual screening

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Denitrification in tidal flat sediment, Yangtze estuary

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science china Chemistry 2007年第6期50卷 812-820页

作者： WANG DongQi1,2, CHEN ZhenLou1, XU ShiYuan1, DA LiangJun1, BI ChunJuan1 & WANG Jun1 1 school of Resources and Environment science, east china Normal university, shanghai 200062, china 2 school of Life science, east china Normal university, shanghai 200062, china school of Resources and Environment science East China Normal University Shanghai China school of Life science East China Normal University Shanghai China

Sediment denitrification rates at six Yangtze River estuary tidal flat locations(mudflats and salt marshes)were measured from July 2003 to October *** winter and summer,spatial distribution of denitrification rates was not great in the Yangtze estuary,while in spring and autumn,denitrification rates had a great spatial distribution because of the human activity *** temporal change of denitrification rates was *** ranged from 0.2 to 36.4 umolN·m^(-2)·h^(-1),and were higher in the *** annual average of sediment denitrification rate was 18.2±12.3 mu molN · m^(-2)· h^(-1)in the middle tidal flat and 15.1 ±9.45 mu molN·m^(-2)·h^(-1)in the low tidal flat in the Yangtze *** analysis indicated that the temperature was the primary factor controlling the process of denitrification(significant positive correlation,P<0.01);at the same time,the content of sediment total nitrogen(TN)and the molar ratio of sediment carbon and nitrogen(C/N)had significant positive correlation(P<0.05)and negative correlation(P<0.05)with denitrification rates,*** the Yangtze estuary,increasing of water salinity had no significant inhibition of denitrification because of the wide change range of water salinity.

关键词： Yangtze estuary, tidal flat sediment, denitrification, effect factors

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Design,synthesis,antitumor evaluations and molecular modeling studies of novel 3,5-substituted indolin-2-one derivatives

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Acta Pharmacologica Sinica 2007年第1期28卷 140-152页

作者： Hai-hong LI~2 Xiu-hua ZHANG~3 Jin-zhi TAN~2 Li-li CHEN~2 Hong LIU~(2,5) Xiao-min LUO~(2,5) Xu SHEN~(2,4) Li-ping LIN~(3,5) Kai-xian CHEN~2 Jian DING~3 Hua-liang JIANG~(2,4)2 Center for Drug Discovery and Design,State Key Laboratory of Drug Research,shanghai Institute of Materia Medica,shanghai Institutes for Biological sciences,and Graduate school,Chinese Academy of sciences,shanghai 201203,china 3 Division of Anti-tumor Pharmacology,shanghai Institute of Materia Medica,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 201203,china 4 school of pharmacy,east china university of science and technology,shanghai 20023.,china Center for Drug Discovery and Design State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences and Graduate School Chinese Academy of Sciences Shanghai China Division of Anti-tumor Pharmacology Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai China school of pharmacy East China University of Science and Technology Shanghai China

Aim:To design and synthesize a novel class of antitumor agents,featuring the 3,5-substituted indolin-2-one ***:Based on enzyme binding fea-tures of（Z）-SU5402,introducing a β-pyrrole group at the 3-position of the indolin-2-one core,a series of novel 3,5-substituted indolin-2-ones were designed *** human carcinoma cell lines of A-43l,A-549,MDA-MB-468,and Autosomal Dominant Polycystic Kidney disease were chosen for the cellproliferation ***:Twenty new compounds（1a-t）with E configurationhave been designed,synthesized and *** structural features weredetermined by nuclear magnetic resonance（NMR）spectra,low-and high-resolu-tion mass spectra,and confirmed by X-ray *** the enzymeassay showed a weak inhibition effect against the epidermal growth factor receptor,vascular endothelial growth factor receptor,fibroblast growth factor receptor andplatelet-derived growth factor receptor tyrosine kinases,the cell-based antitumoractivity was *** 1 g and lh showed higher inhibitory activitytoward the A-549 and MDA-MB-468 cell lines with IC50of 0.065-9.4 μmol/***:This study provides a new template for further development ofpotent antitumor drugs.

关键词： protein-tyrosine kinase indolin-2-one antitumor drug screening assays drug design molecular models

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Identification and Characterization of glnA Promoter and its Corresponding Trans-regulatory Protein GlnR in the Rifamycin SV Producing Actinomycete,Amycolatopsis mediterranei U32

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Acta Biochimica et Biophysica Sinica 2006年第12期38卷 831-843页

作者： Hao YU~(1&) Wen-Tao PENG~1 Yang LIU~1 Ting WU~2 Yu-Feng YAO~1 Ming-Xue CUI~1 Wei-Hong JIANG~1 Guo-Ping ZHAO~(1,3,4*) 1 Laboratory of Molecular Microbiology,Institute of Plant Physiology and Ecology,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 200032,china 2 Department of Medicinal Chemistry,school of pharmacy,Fudan university,shanghai 200032,china 3 State Key Laboratory of Genetic Engineering & Department of Microbiology,school of Life science,Fudan university,shanghai 200433,china 4 Laboratory of Disease and Health Genomics,Chinese National Human Genome Center at shanghai,shanghai 201203,china Laboratory of Molecular Microbiology Institute of Plant Physiology and Ecology Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai 200032 China Department of Medicinal Chemistry School of Pharmacy Fudan University Shanghai 200032 China State Key Laboratory of Genetic Engineering & Department of Microbiology School of Life Science Fudan University Shanghai 200433 China Laboratory of Disease and Health Genomics Chinese National Human Genome Center at Shanghai Shanghai 201203 China

The genetic requirements for the transcription of glnA,encoding the major glutaminesynthetase in a rifamycin SV-producing Amycolatopsis mediterranei strain,U32,were *** experiments showed that the promoter of U32 glnA （pglnA） was likely to have two transcriptioninitiation sites:P1and P2,located 157 and 45 nucleotides （nt） upstream of the translational start codon,*** mobility shift and DNase I footprinting analyses revealed a 30 bp cis-element locatedat 45 to 75 nt downstream of P1,or 38 to 68 nt upstream of *** sequence of the cis-element displayedhigh similarity to the corresponding regions of pglnA from Streptomyces coelicolor and *** as a reporter gene,the expression levels of U32 pglnA and its deletion derivatives under differentnitrogen-source conditions were analyzed by detecting the catechol dioxygenase activities in ***54,*** J508 and *** FS10 （glnR mutant）.These in vivo studies showed that theactivation of U32 pglnA in *** required GlnR,and its binding to the U32 pglnA was furtherconfirmed by the gel mobility shift *** and heterologous expression of the U32 glnR allowed usto detect the in vitro interaction between the U32 GlnR and the corresponding pglnA *** shown by in vivo glnR inactivation and complementation indicated that GlnR is essential for theactive transcription of glnA in U32.

关键词： glnA promoter cis-element glnR Amycolatopsis mediterranei

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Recognition of Gene Acceptor Site Based on Multi-objective Optimization

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Acta Biochimica et Biophysica Sinica 2005年第7期37卷 435-439页

作者： Jing ZHAO~(1,3,4) Yue-Min ZHU~2 Pei-Ming SONG~1 Qing FANG~1 Jian-Hua LUO~(1,3) 1 school of Life science & technology,shanghai Jiaotong university,shanghai 200240,china 2 CREATIS,CNRS UMR 5515,INSA Lyon,69621 Villeurbanne Cedex,France 3 shanghai Center for Bioinformation and technology,shanghai 20023.,china 4 Logistical Engineering university,Chongqing 400016,china school of Life science & technology Shanghai Jiaotong UniversityShanghai 200240 China shanghai Center for Bioinformation and technologyshanghai 20023. China Logistical Engineering universityChongqing 400016 China CREATIS CNRS UMR 5515 INSA Lyon69621 Villeurbanne Cedex France

A new method for predicting the gene acceptor site based on multi-objective optimization isintroduced in this *** models for the acceptor,branch and distance between acceptor site andbranch site were constructed according to the characteristics of the sequences from the exon-intron databaseand using common biological *** acceptor function,branch function and distance functionwere defined respectively,and the multi-objective optimization model was constructed to recognize thesplice *** test results show that the algorithm used in this study performs better than the SplicePredictor,which is one of the leading acceptor site detectors.

关键词： multi-objective optimization acceptor site recognition

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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

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science china(Physics,Mechanics & Astronomy) 2009年第5期52卷 734-741页

作者： GE GuiXian1, JING Qun1 & LUO YouHua2,3 1 Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi university, Shihezi 832003, china 2 school of science, east china university of science and technology, shanghai 20023., china 3 Institute for Theoretical Physics, Henan university, Kaifeng 475004, china Key Laboratory of Ecophysics and Department of Physics Normal College Shihezi University Shihezi China school of science East China University of Science and Technology Shanghai China Institute for Theoretical Physics Henan University Kaifeng China

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

关键词： Ag (MgO)_n clusters geometries electronic properties

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Mechanically Driven Alloying and Structural Evolution of Nanocrystalline Fe_(60)Cu_(40) Powder

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Journal of Materials science & technology 1997年第4期13卷 354-358页

作者： Yuanda DONG and Xueming MA(school of Materials science and Engineering, shanghai university, shanghai 200072, china)Yuanzheng YANG(Dept. of Mechanical Engineering(2), South china university of technology, Guangzhou 510641, china)Fangxin LIU and Genmiao WA school of Materials science and Engineering Shanghai University Shanghai 200072 China Dept. of Mechanical Engineering(2) South China University of Technology Guangzhou 510641 China Lab. of Structure Analysis University of Science and Technology of China Hefei 230026 China

Highly supersaturated nanocrystalline fcc Fe60Cu40 alloy has been prepared by mechanical alloying of elemental powders. The phase transformation is monitored by X-ray diffraction (XRD),Mossbauer spectroscopy and extended X-ray absorption fine structure (EXAFS). The powder obtained after milling is of single fcc structure with grain size of nanometer order. The Mossbauer spectra of the milled powder can be fitted by two subspectra whose hyperfine magnetic fields are 16 MA/m and 20 MA/m while that of pure Fe disappeared. EXAFS results show that the radial structure function (RSF) of Fe K-edge changed drastically and finally became similar to that of reference Cu K-edge, while that of Cu K-edge nearly keeps unchanged in the process of milling. These imply that bcc Fe really transforms to fcc structure and alloying between Fe and Cu occurs truly on an atomic scale. EXAFS results indicate that iron atoms tend to segregate at the boundaries and Cu atoms are rich in the fcc lattice. Annealing experiments show that the Fe atoms at the interfaces are easy to cluster to α-Fe at a lower temperature, whereas the iron atoms in the lattice will form γ-Fe first at temperature above 350℃, and then transform to bcc Fe

关键词： Mechanically Driven Alloying and Structural Evolution of Nanocrystalline Fe MA Cu Powder Figure

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A computational investigation of boron-doped chromium and chromium clusters by density functional theory

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science china(Physics,Mechanics & Astronomy) 2010年第5期53卷 812-817页

作者： GE GuiXian1,JING Qun1 & LUO YouHua2,3 1 Key Laboratory of Ecophysics and Department of Physics,Normal College,Shihezi university,Xinjiang 832003,china 2 school of science,east china university of science and technology,shanghai 20023.,china 3 Institute of Theoretical Physics,school of Physics and Information Optoelectronics,Henan university,Kaifeng 475004,china Key Laboratory of Ecophysics and Department of Physics Normal College Shihezi University Xinjiang China school of science East China University of Science and Technology Shanghai China Institute of Theoretical Physics School of Physics and Information Optoelectronics Henan University Kaifeng China

The geometries,stabilities and electronic properties of Crn and CrnB(n=2-9) clusters have been systematically investigated by density functional *** results suggest that the lowest energy structures for CrnB clusters can be obtained by substituting one Cr atom in Crn+1 clusters with B *** geometries of CrnB clusters are similar to that of Crn+1 clusters except for local structural *** second-order difference and fragmentation energy show Cr4,Cr6,Cr8,Cr3B,Cr5B and Cr8B cluster are the most stable among these studied *** impurity B increases the stabilities of chromium *** B is doped on the Crn clusters,cluster geometry does dominate positive role in enhancing their *** doped B atom does not change the coupling way of the Cr site in Crn clusters,but breaks the symmetry and the Cr atoms are no longer *** doped B atom increases the total magnetic moments of Crn in most cases.

关键词： Crn and CrnB clusters geometries electronic properties

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Effect of Process Factors on Microstructure of Semisolid Continuous Casting Billets

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International Journal of Minerals,Metallurgy and Materials 2000年第4期14卷 242-245页

作者： Shuming Xing, Qijie Zhai, Hanqi Hu ( Department of Mechanical Engineering, Tsinghua university, Beijing 100084, china school of Material science and Engineering, shanghai university, shanghai 200072, china Material science and Engineering school, Univer Department of Mechanical Engineering Tsinghua University Beijing 100084 China school of Material science and Engineering Shanghai University Shanghai 200072 China Material science and Engineering school University of Science and Technology Beijing Beijing 100083 China

Semisolid continuous casting (SSCC) is a new technology to produce billets for semisolid metal forming (SSMF). The effect of process factors, such as pouring temperature, stirring rate, preheating temperature and thermal conductivity of stirring chamber, on the microstructure of SSCC billets was studied by means of the factorial experimental method. The results show that the microstructure of SSCC billets can be controlled by the above-mentioned four process factors. In order to obtain fine and rounded granular grains in an SSCC billet, the pouring temperature, preheating temperature and stirring rate should be kept in a moderate range, and the thermal conductivity of stirring chamber should be high. The regression equations with the process factors connecting the microstructure was also set up based on experimental data.

关键词： semisolid metal continuous casting process factors microstructure Metallurgy

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A new algorithm for degree-constrained minimum spanning tree based on the reduction technique

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Progress in Natural science:Materials International 2008年第4期18卷 495-499页

作者： Aibing Ning a, Liang Ma a, Xiaohua Xiong b a school of Management, university of shanghai for science and technology, shanghai 200093, china b College of Computer and Information, shanghai Second Polytechnic university, shanghai 201209, china school of Management University of Shanghai for Science and Technology Shanghai 200093 China College of Computer and Information Shanghai Second Polytechnic University Shanghai 201209 China

The degree-constrained minimum spanning tree (DCMST) is an NP-hard problem in graph theory. It consists of finding a spanning tree whose vertices should not exceed some given maximum degrees and whose total edge length is minimal. In this paper, novel math- ematical properties for DCMST are indicated which lead to a new reduction algorithm that can significantly reduce the size of the prob- lem. Also an algorithm for DCMST to solve the smaller problem is presented which has been preprocessed by reduction algorithm.

关键词： Degree-constrained minimum spanning tree Reduction algorithm Edge exchange technique Combinatorial optimization

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