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    Please use this identifier to cite or link to this item: http://asiair.asia.edu.tw/ir/handle/310904400/16596


    Title: Structure-based and ligand-based drug design for microsomal prostaglandin Esynthase-1 inhibitors
    Authors: 蔡輔仁;Tsai, Fuu-Jen;陳語謙;Chen, Calvin Yu-Chian
    Contributors: 生物科技學系
    Keywords: microsomal prostaglandin E synthase-1;QSAR;docking traditional Chinese medicine;database
    Date: 2011-03
    Issue Date: 2012-11-23 17:14:56 (UTC+8)
    Abstract: "Microsomal prostaglandin E synthase-1 (mPGES-1) has been regarded as an attractive drug for inflammation-related
    diseases. In search of new mPGES-1 inhibitors, we performed virtual screening using our traditional Chinese medicine and
    natural products database (http://tcm.cmu.edu.tw/) and constructed comparative molecular field analysis (CoMFA) and
    comparative molecular similarity indices analysis (CoMSIA) using a training set of 30 experimentally tested mPGES-1
    inhibitors. The CoMFA and CoMSIA models derived were statistically significant with cross-validated coefficient values of
    0.808 for CoMFA and 0.829 for CoMSIA and non-cross-validated coefficient values of 0.829 for CoMFA and 0.980 for
    CoMSIA. Docking and de novo evolution design gave three top derivatives, 2-O-caffeoyl tartaric acid-Evo_2, glucogallinEvo_1 and 3-O-feruloylquinic acid-Evo_7 that have higher binding affinities than the control, glutathione. These three
    derivatives have interactions with Arg70, Arg73, Arg110, Arg126 and Arg38, which all are mPGES-1 key active site
    residues. In addition, these derivatives fit well into the CoMFA and CoMSIA models, with hydrophobic, hydrophilic and
    electropositive substructures mapped onto corresponding contour plots. Hence, we suggest that these three de novo
    compounds could be a starting basis for new mPGES-1 inhibitors."
    Relation: MOLECULAR SIMULATION
    Appears in Collections:[生物科技學系] 期刊論文

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