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  • Chem Sci Trans., 2016, 5(2),  pp 387-392  

    DOI:10.7598/cst2016.1226

    Research Article

    Comparative Modeling of Gingival Protein and Docking Studies with Natural Flavonoid Inhibitors

  • ABHIGNA P1, JAYASREE D2 and SHRAVAN KUMAR GUNDA1
  • 1Bioinformatics Division, Osmania University, Hyderabad, Telangana, India
    2University College of Science, Saifabad, Osmania University, Hyderabad, Telangana, India
  • Abstract

    The study of protein structure information provides fundamental aspects into most biochemical functions and consequently into the cause of diseases and possible treatment. Most of the protein structures were not solved experimentally, for this it requires x-ray crystallography, NMR and electron microscopy. Hence, in silico protein structure prediction methods are useful to generate a protein structure. Molecular modeling of proteins are rapidly growing field. The present study deals with homology modeling of B4DJI1 (L-lactate dehydrogenase) protein of gingival crevicular fluid (Gingivitis) by using Modeller 9.15. The model shows that 91.1% of amino acid residues in most favored region. The predicted model was then used to perform molecular docking simulations with natural flavonoid derivatives to assess their ability. The ligand binding residueswere found to be similar to the predicted active site residues

    Keywords

    Homology modeling, Periodontal disease, Gingivalcrevicular fluid, Autodock

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