• Docking of B-cell epitope antigen to specific hepatitis B antibody

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      https://www.ias.ac.in/article/fulltext/jcsc/119/05/0553-0558

    • Keywords

       

      Molecular docking; modelling antibody-antigen interaction; hepatitis B virus B-cell epitope antigen; hepatitis B neutralizing monoclonal antibody; homology modelling; antigen-antibody docking.

    • Abstract

       

      The interaction of pres1 region of hepatitis B virus B-cell epitope antigen with specific hepatitis B neutralizing monoclonal antibody was examined by docking study. We modelled the 3D complex structure of B-cell epitope antigen residues CTTPAQGNSMFPSCCCTKPTDGNCY by homology modelling and docked it with the crystal structure of monoclonal antibody specific for the pres1 region of the hepatitis B virus. At the optimized docked conformation, the interactions between the amino acids of antigen and antibody were examined. It is found that the docked complex is stabilized by 59.3 kcal/mol. The stability of the docked antigen-antibody complex is due to hydrogen bonding and van der Waals interactions. The amino acids of the antigen and antibody responsible for the interaction were identified.

    • Author Affiliations

       

      R Rajkannan1 E J Padma Malar2

      1. Department of Physical Chemistry, University of Madras, Guindy Campus, Chennai 600 025
      2. National Centre for Ultrafast Processes, University of Madras, Taramani Campus, Chennai 600 113
    • Dates

       
  • Journal of Chemical Sciences | News

© 2017 Indian Academy of Sciences, Bengaluru.