淡江大學機構典藏:Item 987654321/61679
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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/61679


    Title: Pharmacophore Modeling of Tyrosine Kinase Inhibitors: 4-Anilinoquinazoline Derivatives
    Authors: Chang, Yeong-Sheng;Yang, Ling-Ling;Wang, Bo-Cheng
    Contributors: 淡江大學化學學系
    Keywords: Pharmacophore model;Tyrosine kinase;Quantitative structure-activity relationship;4-Anilinoquinazoline;EGFR;HypoGen
    Date: 2011-01-01
    Issue Date: 2013-07-29 13:42:09 (UTC+8)
    Publisher: 臺北市：中國化學學會
    Abstract: A pharmacophore model for the inhibition of Tyrosine Kinase is established that could serve as a guide for the rational design of high potent and selective inhibitors. Recently, quantitative structure-activity relationships for 4-anilinoquinazoline class of inhibitors to inhibit EGFR autophosphorylation are in great demand. We have developed a quantitatively predictive chemical function-based pharmacophore model by using Discovery Studio 2.1 software. The optimal hypothesis consists of four features: three hydrophobic (HYD), and one hydrogen bond donor (HBD) functions. The input for HypoGen was a training set of 16 compounds exhibiting IC50 values ranging between 0.025 nM and 12000 nM, and having the output borne significant conventional coefficient of 0.97. To further validate our design rationale, protein-ligand docking software was used to elucidate the intra-molecular interactions. Therefore, the established pharmacophore model could help to a better understanding on how the substituents might influence the activity and afford important information for both ligand-based and structure-based drug designs.
    Relation: Journal of the Chinese Chemical Society=中國化學會會誌 57(4)pt.B, pp.916-924
    DOI: 10.1002/jccs.201000127
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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