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Retrieval of Promiscuous Natural Compounds using Multiple Targets Docking Strategy: A Case Study on Kinase Polypharmacology

  1. 1.
    0484452 - ÚFCH JH 2018 RIV US eng C - Konferenční příspěvek (zahraniční konf.)
    Patel, Ch. N. - Kumar, S. P. - Pandya, H. A. - Modi, Krunal M. - Patel, D. P. - Gonzalez, F. J.
    Retrieval of Promiscuous Natural Compounds using Multiple Targets Docking Strategy: A Case Study on Kinase Polypharmacology.
    IEEE International Conference on Bioinformatics and Biomedicine 2017. Kansas City: IEEE, 2017, s. 288-301. ISBN 978-1-5090-3050-7.
    [IEEE BIBM 2017. IEEE International Conference on Bioinformatics and Biomedicine. Kansas City (US), 13.11.2017-16.11.2017]
    Institucionální podpora: RVO:61388955
    Klíčová slova: Cancer * Imatinib * tyrosine kinase inhibator (TKI)
    Obor OECD: Physical chemistry

    Cancer is a class of diseases characterized by out-ofcontrol
    cell growth, which are the building blocks of the body.
    Imatinib, known by its brand- Gleevec, is a type of biological
    therapy called tyrosine kinase inhibitor (TKI) which, a
    chemical messenger, is protein that cells use to signal each
    other to grow and thus pro-motes cancer.
    Structure-based method includes inverse docking was used
    to anticipate of most probable protein targets of Imatinib from
    tyrosine kinase protein using in silico approaches. Seven
    tyrosine kinase proteins have been preferred for the docking
    evaluation. In which, re-docking was performed to evaluate the
    docking validation. Among them, Crystal structure of native c-
    Kit kinase in an auto inhibited conformation (PDB: 1T46),
    LCK bound to imatinib (PDB: 2PL0), P38 in complex with
    Imatinib/Transferase (PDB: 3HEC), and ABL kinase in
    complex with Imatinib and a fragment (FRAG1) in the
    myristate pocket (PDB: 3MS9) and were most potential protein
    targets for the Imatinib ligand which computed by both of
    these schemes. These validated proteins have been selected for
    the virtual library screening of 1500 natural compounds from
    NPACT database. Luxenchalcone, Schweinfurthin and
    Sanggenon M were the best docked ligands and have chosen
    for the understanding the plausible mechanism at molecular
    level by implying the molecular dynamics simulations to
    determine the conformational changes and stabilization which
    reveals the potency of these ligands towards the treatment of
    cancer treatment.
    Trvalý link: http://hdl.handle.net/11104/0279611

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