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  • Chem Sci Trans., 2016, 5(4),  pp 979-985  

    DOI:10.7598/cst2016.1261

    Research Article

    Homology Modeling of Inactive Ubiquitin Thioesterase FAM105A and Molecular Docking Studies of Benzimidazole Derivatives

  • G.H.ANURADHA* and MANASA REDDY GUMMI
  • Department of Chemistry, Sardar patel College, Osmania University, Secundrabad-500025, India
    Bioinformatics Division, Osmania University, Hyderabad-500007, India
  • Abstract

    Homology modeling and molecular docking studies were performed to explore structural features and binding mechanism of synthesized benzimidazole derivatives as ubiquitin inhibitors. A homology modeling procedure was employed to construct a 3D model of ubiquitin protein by using MODELLER 9.15. For this procedure, the x-ray crystal structure of Gumby/fam105b in Complex with linear Di-ubiquitin (PDB ID: 4KSL) at 2.83 resolution was used as template. The predicted model was analyzed by PROCHECK. The 3D structure of predicted model shows 93.9% of amino acids in most favored region. The predicted model was then used for molecular docking studies by using Autodock 4.2. All the synthesized benzimidazole derivatives show good binding energy and interactions with the modelled protein

    Keywords

    Benzimidazole, Homology modeling, Modeller 9.15, Molecular docking studies, Procheck

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