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The results demonstrate that our method achieves good performances on predicting transcriptional regulations. Keywords: regulatory networks, ChIP-chip, TF knock-out and expression data PO-038 The development of SNP prediction algorithm for CYtochrome P450 Li Li and Dongqing Wei Department of Bioinformatics and Biostatistics, College of Life Sciences and Biotechnology, Shanghai Jiaotong University, 800 Dongchuan Road, Minhang District Shanghai, 200240, China Cytochrome P450 (also called CYPs, P450s and CYP450s), a member of hemoproteins superfamily[1-3], has been identified from variety of species. The P450s are the most important enzymes responsible for drug metabolism. They participate in many kinds of catalyze reactions refer to both exogenous and endogenous compounds. Single nucleotide polymorphisms (SNPs) are the most frequently occurring genetic variation in the human CYPs, considered as a decisive factor for the disease susceptibility and drug response. Consequently, SNPs have become one of the most significant research areas in current human genomic studies. In the post-genome era, the rapid accumulation of SNP data provides an opportunity to find out SNPs using computational methods. However, the majority of current predict methods are unsatisfactory due to the lower prediction accuracy (just about 40%-50%). In order to solve this problem, we build a support vector machine (SVM) model based on the protein coded by the gene around CYP450 SNP site and the physical and chemical properties of the amino acids. By using a wide range of data, we demonstrate the accuracy of this method achieves 65%, which is about 15% higher Compared with the existing machine learning method (including the random forest method and K-neighbor method) and pattern discovery algorithm. However, the accuracy of this algorithm is still quite low. Currently, we are making efforts to integrate more information for further optimization. References 1.Jing-Fang Wang and Dong-Qing, Wei*, “Role of Structural Bioinformatics and TCM databases in Pharmacogenomics”, Pharmacogenomics, 10, Issue 10 (2009). 2.Jing-Fang Wang, Cheng-Cheng Zhang, , Jing-Yi Yan, Kuo-Chen Chou, Dong-Qing Wei* , “Structure of cytochrome P450s and personalized drug”, Current Medicinal Chem, 16, 232-244(2009). 3. Jing-Fang Wang , Dong-Qing Wei*, Kuo-Chen Chou, “Pharmacogenomics and Personalized Use of Drugs”, Current Topics in Medicinal Chemistry, 8, 1573-1579(2008). Conventional and solvent free syntheses of 1N-3-{(4-substituted aryl-3-chloro-2-oxo-azetidine)-imido}-propyl-1,2,3 -benzotriazole derivatives: Antimicrobial activity Ritu Sharma and S.D. Srivastava* Synthesis organic laboratory, Department of Chemistry, Dr. H.S. Gour University(A Central University), Sagar- 470003, India Email: ritusharmaic@rediffmail.com Heterocycles bearing nitrogen moieties constitute the core structure of numbers of pharmacologically and biologically active interesting compounds. The efficiency of azoles as chemotherapeutic agent is well established. Various derivatives of 1,2,3-benzo-triazole and 2-oxoazetidines exhibit interesting pharmacological properties including antimicrobial, antifungal, anticancer, analgesic anticonvulsant, antiinflamma-tory, and CNS depressant. In this work, we focus interest on incorporating azetidinone
and imidopropyl with 1,2,3-benzotriazole in one framework and hope to obtain few compo-unds having better biological activities. Here we report the synthesis of series of 1N-3-{(4-substituted aryl-3-chloro-2-oxo-azetidine)-imido}- propyl-1,2,3-benzotriazoles (4) by conventional and microwave irradiation. Microwave irradiation accelerated synthesis is eco-friendly, reduces reaction time, improve yield and prevents impurities, and wastage of organic solvents. The titled compounds were synthesized in four different steps. 1,2,3-benzotriazole on reaction with Cl(CH 2 ) 3 Br at room temperature gave 1N-(3-chloro- propyl)-1,2,3-benzotriazole, compound 1. The compound 1 yielded the condensation product with urea at room temperature, N-(3-carbamylpropyl)-1,2,3- benzotriazole, compound 2. The compound 2 on further reaction with several substituted aromatic carbonyls produced N-{3-(substituted-arylidine carbamyl)-propyl-1,2,3-benzotriazole, compound 3. The compound 3 on treatment with ClCH 2 oroplast metabolic structure enable stable photosynthetic rates under COCl in the presence of Et N furnished final products compound 4. The 3 structures of all the newly synthesized com-pounds were confirmed by IR. 1 HNMR, 13 CNMR FAB-Mass and elemental analysis. It has been observed that in the conventional method, the yield of all products is slightly lower as compared to microwave induced synthesis. All synthesized products(1-4) were evaluated for their antimicrobial activity against some selected microorganisms which showed better results. Evolutionary changes of chl environments which can cause high rates of mutation Zhuo Wang 1,2 , Qi Chen 1 , Xin-guang Zhu 3 , Dongqing Wei 1 , Yixue Li 2 , Lei Liu 2 1.College of life science and technology, Shanghai Jiao Tong University. 2.Shanghai Center for Bioinformation Technology. 3.Department of Plant Biology, University of Illinois at Urbana-Champaign Chloroplast evolved from cyanobacteria as a result of endosymbiosis. Our previous study has suggested that chloroplast metabolic network, compared to its ancestor cyanobacteria, became denser around the Calvin cycle though the overall metabolic network became looser. We hypothesize that such changes in chloroplast metabolic structure enable chloroplast capacity of keeping relative stable photosynthetic rate under mutational pressure. We use Flux Balance Analysis (FBA) to test this hypothesis by comparing metabolic networks of chloroplast and one representative cyanobacteria Synechococcus sp. WH8102 (syw). The metabolic networks of chloroplast and syw were reconstructed based on Database of Chloroplast/Photosynthesis Related Genes and KEGG database respectively. We use FBA to simulate the flux distribution in the two networks, and evaluate the flux variation under different in silico single-enzyme knockouts. The target function is maximization of the rate of phosphoglycerate (PGA) formation, which is the key step of CO2 fixation. Constraints of fluxes in different reactions were extracted by literature survey. Our FBA analysis suggested a) Chloroplast has higher fluxes in Calvin cycle including the rate of PGA formation, compared to syw; b) Fluxes in Calvin cycle of chloroplast show higher resistances to null mutation compared to syw; c) Fluxes through reactions in Calvin cycle show higher resistance to null mutation than those outside Calvin cycle in both chloroplast and syw. In conclusion, the FBA on metabolic networks of chloroplast and cyanobacteria suggested that the changes of metabolic structure enable chloroplast keep more robust and stable photosynthesis under environment where higher rate of mutation is possible, e.g. when UV light is abundant. [1] Z Wang, XG Zhu, YZ Chen, YY Li, J Hou, YX Li, L Liu. Exploring photosynthesis evolution by comparative analysis of metabolic networks between chloroplasts and photosynthetic bacteria. BMC
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