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Support vector machine for SAR/QSAR of phenethyl-amines

Acta Pharmacologica Sinica 2007年第7期28卷 1075-1086页

作者： Bing NIU~2,Wen-cong LU~(2,3,6),Shan-sheng YANG~2,Yu-dong CAI~(3,4,6),Guo-zheng LI~5 ~2 college of Material Science and Engineering,shanghai university,shanghai 200444,china ~3 laboratory of chemical data mining,department of chemistry,college of sciences,shanghai university,shanghai 200444,china ~4 department of Combinatorics and Geometry,CAS-MPG Partner Institute for Computational Biology,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai200031,china ~5 School of Computer Science and Engineering,shanghai university,shanghai 200072,china college of Material Science and Engineering Shanghai University Shanghai China department of chemistry Laboratory of Chemical Data Mining College of Sciences Shanghai University Shanghai China department of Combinatorics and Geometry CAS-MPG Partner Institute for Computational Biology Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai China School of Computer Science and Engineering Shanghai Univeristy Shanghai China

Aim:To discriminate 32 phenethyl-amines between antagonists and agonists,and predict the activities of these ***:The support vectormachine (SVM) is employed to investigate the structure-activity relationship(SAR)/quantitative structure-activity relationship (QSAR) of phenethyl-aminesbased on molecular ***:By using the leave-one-out cross-vali-dation (LOOCV) test,1 optimal SAR and 2 optimal QSAR models for agonists andantagonists were *** accuracy of prediction for the classification ofphenethyl-amines by using the LOOCV test is 91.67%,and the accuracy of predic-tion for the classification of phenethyl-amines by using the independent test is100%;the results are better than those of the Fisher,the artificial neural network(ANN),and the K-nearest neighbor models for this real world *** RMSE(root mean square error)of antagonists' QSAR model is 0.5881,and the RMSE ofagonists' QSAR model is 0.4779,which are better than those of the multiple linearregression,partial least squares,and ANN models for this real world ***:The SVM can be used to investigate the SAR and QSAR of phenethyl-amines and could be a promising tool in the field of SAR/QSAR research.

关键词： support vector machine QSAR phenethylamines antagonists agonists

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Synthesis of N^(11)-anchoring biotinylated artemisinin derivatives and their preliminary biological assessment

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Science china chemistry 2010年第1期53卷 119-124页

作者： PAN QiYu1,2,WANG ShaoZhong1,LU JinJian3,MENG LingHua3 & YAO ZhuJun1,2 1Nanjing National laboratory of Microstructures(NNLM),School of chemistry and chemical Engineering,Nanjing university,Nanjing 210093,china 2Joint laboratory of Green chemistry,department of chemistry,university of Science and Technology of china,Hefei 230026,china 3State Key laboratory of Drug Research,shanghai Institute of Materia Medica,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 201203,china. Nanjing National laboratory of Microstructures (NNLM) School of Chemistry and Chemical Engineering Nanjing University Nanjing China Joint laboratory of Green chemistry Department of Chemistry University of Science and Technology of China Hefei China State Key laboratory of Drug Research Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai China

Unique endoperoxide moiety of artemisinin and its derivatives has been considered the functionality exhibiting highly potent antimalarial and anticancer *** investigate the mechanisms of their biological actions,development of suitable molecular probes including biotinylated derivatives is of extreme *** synthesis and preliminary biological assessment of four new biotinylated artemisinin derivatives have been reported in this work.

关键词： artemisinin endoperoxide biotinylated derivative synthesis anticancer activity

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Clean synthesis of biodiesel over solid acid catalysts of sulfonated mesopolymers

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Science china chemistry 2010年第7期53卷 1481-1486页

作者： FANG Lin,XING Rong,WU HaiHong,LI XiaoHong,LIU YueMing & WU Peng shanghai Key laboratory of Green chemistry and chemical Processes department of chemistry,East china Normal university,shanghai 200062,china shanghai Key laboratory of Green chemistry and chemical Processes East China Normal University Shanghai China department of chemistry East China Normal University Shanghai China

FDU-15-SO3H,a solid acid material prepared from the sulfonation of FDU-15 mesoporous polymer,has been demonstrated to serve as an efficient catalyst in the esterification of palmitic acid with methanol as well as in the transesterification of fatty acid-edible oil ***-15-SO3H achieved an acid conversion of 99.0% when the esterification was carried out at 343 K with a methanol/palmitic acid molar ratio of 6:1 and 5 wt% catalyst *** was capable of giving 99.0% yield of fatty acid methyl esters (FAME) when the transesterification of soybean oil was performed at 413 K and the methanol/oil weight ratio of 1:***-15-SO3H was further applied to the transesterification/esterification of the oil mixtures with a varying ratio of soybean oil to palmitic acid,which simulated the feedstock with a high content of free fatty *** yield of FAME reached 95% for the oil mixtures containing 30 wt% palmitic *** indicated the sulfonated mesopolymer was a potential catalyst for clean synthesis of fuel alternative of biodiesel from the waste oil without further purification.

关键词： mesoporous polymer sulfonation esterification transesterification biodiesel

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Supramolecular self-assembly and controllable drug release of thermosensitive hyperbranched multiarm copolymers

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Science china chemistry 2010年第3期53卷 487-494页

作者： GUO Bo,SUN XiaoYi,ZHOU YongFeng & YAN DeYue college of chemistry and chemical Engineering,shanghai Jiao Tong university,shanghai 200240,china college of chemistry and chemical Engineering Shanghai Jiao Tong University Shanghai China

A novel temperature-responsive hyperbranched multiarm copolymer with a hydrophobic hyperbranched poly(3-ethyl-3-(hydroxymethyl)oxetane)(HBPO) core and thermosensitive poly(N-isopropylacrylamide)(PNIPAM) arms was synthesized via the atom transfer radical polymerization(ATRP) of NIPAM monomers from a hyperbranched HBPO *** was found that HBPO-star-PNIPAM self-assembled into multimolecular micelles(around 60 nm) in water at room temperature according to pyrene probe fluorescence spectrometry,1H NMR,TEM,and DLS *** micelle solution showed a reversible thermosensitive phase transition at a lower critical solution temperature(LCST)(around 32°C) observed by variable temperature optical absorbance *** temperature NMR and DLS analyses demonstrated that the LCST transition originated from the secondary aggregation of the micelles driven by increasing hydrophobic interaction due to the dehydration of PNIPAM shells upon *** drug loading and release properties of HBPO-star-PNIPAM micelles were also investigated using prednisone acetate as a model *** micelles showed a much improved drug encapsulation efficiency and temperature-dependent sustainable release behavior due to the special micellar *** micelles exhibited no apparent cytotoxicity against human HeLa cells.

关键词： hyperbranched polymers thermosensitive copolymer supramolecular self-assembly ATRP drug delivery

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A new approach to the synthesis of diacetals(diketals) pentaerythritol catalyzed by SO_3H-functionalized ionic liquids

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Chinese chemical Letters 2010年第5期21卷 524-528页

作者： Yuan Yuan Wang,Yan Nan Xu,Zhi Zhong Wang,Li Yi Dai shanghai Key laboratory of Green chemistry and chemical Process,department of chemistry, East china Normal university,shanghai 200062,china shanghai Key laboratory of Green chemistry and chemical Process Department of Chemistry East China Normal University Shanghai 200062 China

In this article,an efficient,simple and environmentally friendly approach to the synthesis of diacetals(diketals) pentaerythritol using SOH-functionalized ionic liquids(ILs) as catalysts was *** ILs show high catalytic activity and reusability with good to excellent yields of the desired *** method has been used to determine the acidity order of these ionic liquids and the results are consistent with the catalytic activities observed in acetalization *** product yield of 93%was observed on using[PSPy][OTf]as catalyst and it can be reused at least 8 times without obvious activity loss.

关键词： SO3H-functionalized ionic liquids Diacetals(diketals) pentaerythritol Catalyze Hammett method Reusability

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A simple solution route to control synthesis of Fe_3O_4 nanomaterials at low temperature and their magnetic properties

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Science china chemistry 2009年第7期52卷 916-923页

作者： LIU Yi1,2, CHEN Yun1, ZENG YuPing2 & WANG ShiLong3 1 department of chemistry and chemical Engineering, Zaozhuang university, Zaozhuang 277160, china 2 shanghai Institute of Ceramics, Chinese Academy of sciences, shanghai 200050, china 3 School of Life Science and Technology, Tongji university, shanghai 200092, china department of chemistry and chemical Engineering Zaozhuang University Zaozhuang China shanghai Institute of Ceramics Chinese Academy of Sciences Shanghai China School of Life Science and Technology Tongji University Shanghai China

A series of nanostructured iron compounds including cubic Fe3O4 and orthorhombic FeOOH were synthesized via a facile low temperature (in the range of 60-100℃) solution method. In the whole process, the interaction between FeCl2·4H2O and methenamine (C6H12N4) was carried out through a reflux device under different reaction conditions such as temperature, solvent, and duration. The samples were detected by XRD, TEM, SAED, physical property measurement system, and Mssbauer spectroscopy, separately. The experiments showed that magnetic mixture nanoparticles had flake and rod morphologies, and cubic Fe3O4 took on grain nanostructure. Magnetism measurements indicated that the saturated magnetization of the as-obtained magnetic mixture was lower than that of the cubic magnetite. Mssbauer spectroscopy testified the sample consisting of cubic magnetite rather than γ-Fe2O3. In addition, a possible growth mechanism of cubic magnetic nanoparticles under different conditions was discussed.

关键词： magnetic nanoparticles cubic Fe3O4 oxidation-coprecipitation method reflux magnetic properties at room temperature Mssbauer spectrum

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Mass spectrometry analysis of melanoma related O-glycans in sera

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Science china chemistry 2010年第4期53卷 807-811页

作者： BAI Chen1,4, WU Gang1 & ZHAO Liang2,3 1department of Life Science, Fudan university, shanghai 200433, china 2department of chemistry, Fudan university, shanghai 200433, china 3Institutes of Biomedical sciences, Fudan university, shanghai 200433, china 4department of Food Science, shanghai Business School, shanghai 200235, china department of Life Science Fudan University Shanghai China department of Food Science Shanghai Business School Shanghai China department of chemistry Fudan University Shanghai China Institutes of Biomedical sciences Fudan University Shanghai China

Glycomics comparison was carried out by screening melanoma serum biomarkers between C57 mice with and without B16 implanted. O-glycans were released from 10 μL sera by β-elimination, purified by Graphitized Carbon Cartridge Solid Phase Extraction (GCC-SPE) and analyzed by MALDI-QIT-TOF-MS. MS raw data were acquired and exported by Launchpad software. MATLAB was then applied for further data analysis. 10 Glycans were considered to have stable changes after B16 implantation and 5 of them were under structural analysis via MS/MS.

关键词： mass spectrometry glycomics melanoma biomarkers

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EFFECT OF PAN-MILLING STRESS ON CRYSTAL STRUCTURES OF HIGH DENSITY POLYETHYLENE

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Chinese Journal of Polymer Science 2000年第4期18卷 363-367页

作者： Hua Huang Polymer Research Institute, Sichuan university, Chengdu 610065, china School of chemistry and chemical Technology,shanghai Jiao Tong university ,shanghai 200240,china 四川大学四川成都

A detailed study was performed on the crystal structures of pan-milled high-density polyethylene (HDPE) using differential scanning calorimetry (DSC) and X-ray diffraction. The crystallinity of HDPE first decreased slightly, followed by a gradual increase with increasing milling times. Monoclinic crystals appeared after 4 cycles of milling. With increasing times of milling, the proportion of monoclinic crystals increased significantly while the proportion of orthorhombic crystals decreased gradually. With increasing times of milling, the crystallite size of orthorhombic form decreased greatly, while the size of monoclinic crystallites kept almost constant during milling.

关键词： high-density polyethylene pan-milling crystal structure

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Inhibition of Tumor Growth in Mice by Endostatin Derived from Abdominal Transplanted Encapsulated Cells

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Acta Biochimica et Biophysica Sinica 2007年第4期39卷 278-284页

作者： Huaining TENG~(1.3) Ying ZHANG~2 Wei WANG~2 Xiaojun MA~2* Jian FEI~1* 1 laboratory of Molecular Cell Biology,Institute of Biochemistry and Cell Biology,Model Organism Research Center,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 200031,china 2 laboratory of Biomedical Material Engineering,Dalian Institute of chemical Physics,Chinese Academy of sciences,Dolian 116023,china 3 department of Urology,Changzheng Hospital,Second Military Medical university,shanghai 200003,china laboratory of Molecular Cell Biology Institute of Biochemistry and Cell Biology Model Organism Research Center Shanghai Institutes for Biological Sciences Chinese Academy of SciencesShanghai 200031 China department of Urology Changzheng Hospital Second Military Medical UniversityShanghai 200003 China laboratory of Biomedical Material Engineering Dalian Institute of Chemical Physics Chinese Academy of SciencesDalian 116023 China

Endostatin,a C-terminal fragment of collagen 18a,inhibits the growth of established tumorsand metastases in vivo by inhibiting ***,the purification procedures required for large-scale production and the attendant cost of these processes,together with the low effectiveness in clinicaltests,suggest that alternative delivery methods might be required for efficient therapeutic use of *** the present study,we transfected Chinese hamster ovary(CHO)cells with a human endostatin geneexpression vector and encapsulated the CHO cells in alginate-poly-L-lysine *** release ofbiologically active endostatin was confirmed using the chicken chorioallantoic membrane *** encap-sulated endostatin-expressing CHO cells can inhibit the growth of primary tumors in a subcutaneous B 16tumor model when injected into the abdominal cavity of *** results widen the clinical applicationof the microencapsulated cell endostatin delivery system in cancer treatment.

关键词： microencapsulation endostatin CHO tumor gene therapy

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Positive Charges on Lysine Residues of the Extrinsic 18 kDa Protein Are Important to Its Electrostatic Interaction with Spinach Photosystem Ⅱ Membranes

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Acta Biochimica et Biophysica Sinica 2005年第11期37卷 737-742页

作者： Jin-Peng GAO Zhen-Hua YONG Feng ZHANG Kang-Cheng RUAN Chun-He XU Gen-Yun CHEN Institute of Plant Physiology & Ecology.shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 200032,china laboratory of Proteomics,Institute of Biochemistry and Cell Biology,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 200031,china college of sciences,Zhejiang university.Hangzhou 310029,china Graduate School of the Chinese Academy of sciences,shanghai 200032,china Institute of Plant Physiology & Ecology Shanghai Institutes for Biological Sciences Chinese Academy of SciencesShanghai 200032 China Graduate School of the Chinese Academy of sciencesshanghai 200032 China college of sciences Zhejiang UniversityHangzhou 310029 China laboratory of Proteomics Institute of Biochemistry and Cell Biology Shanghai Institutes for Biological Sciences Chinese Academy of SciencesShanghai 200031 China

To determine the contribution of charged amino acids to binding with the photosystem Ⅱcomplex(PSⅡ),the amino or carboxyl groups of the extrinsic 18 kDa protein were modified with N-succinimidyl propionate(NSP)or glycine methyl ester(GME)in the presence of a water-soluble carbodiimide,*** on isoelectric point shift,4-10 and 10-14 amino groups were modified in the presence of2 and 4 mM NSP,***,3-4 carboxyl groups were modified by reaction with *** of negatively charged carboxyl groups with GME did not alter the binding activity of theextrinsic 18 kDa ***,the NSP-modified 18 kDa protein,in which the positively charged aminogroups had been modified to uncharged methyl esters,failed to bind with the PSⅡ membrane in the presenceof the extrinsic 23 kDa *** defect can not be attributed to structural or conformational alterationsimposed by chemical modification,as the fluorescence and circular dichroism spectra among native,GME-and NSP-modified extrinsic 18 kDa proteins were ***,we have concluded that the positive chargesof lysyl residues in the extrinsic 18 kDa protein are important for its interaction with PSⅡ membranes in thepresence of the extrinsic 23 kDa ***,it was found that the negative charges of carboxylgroups of this protein did not participate in binding with the extrinsic 23 kDa protein associated with PSⅡmembranes.

关键词： extrinsic 18 kDa protein circular dichroism electrostatic interaction chemical modification

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