Chia Nan University of Pharmacy & Science Institutional Repository:Item 310902800/22597
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    Please use this identifier to cite or link to this item: https://ir.cnu.edu.tw/handle/310902800/22597


    Title: Predictions of Binding for Dopamine D2 Receptor Antagonists by the SIE Method
    Authors: Yeng-Tseng Wang
    Zhi-Yuan Su
    Chang-Huain Hsieh
    Cheng-Lung Chen
    Contributors: 資訊管理系
    Date: 2009-10
    Issue Date: 2010-04-13 13:57:02 (UTC+8)
    Abstract: The control of tetralindiol derivative antagonists released through the inhibition of dopamine D2 receptors has been identified as a potential target for the treatment of schizophrenia. We employed molecular dynamics simulation techniques to identify the predicted D2 receptor structure. Homology models of the protein were developed on the basis of crystal structures of four receptor crystals. Compound docking revealed the possible binding mode. In addition, the docking analyses results indicate that five residues (Asp72, Val73, Cys76, Leu183, and Phe187) were responsible for the selectivity of the tetralindiol derivatives. Our molecular dynamics simulations were applied in combination with the solvated interaction energies (SIE) technique to predict the compounds’ docking modes in the binding pocket of the D2 receptor. The simulations revealed satisfactory correlations between the calculated and experimental binding affinities of all seven tetralindiol derivative antagonists, as indicated by the obtained R2 value of 0.815.
    Relation: Journal of Chemical Information and Modeling 49 (10):p.2369–2375
    Appears in Collections:[Dept. of Information Management] Periodical Articles

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