Molecular Modeling Approach for Identification of Interaction between Doxorubicin and Affibody A Receptor Binding Protein

A. Vijayalakshmi | Jayakanthan M | Rohitkumarrana

Abstract: Study of a comprehensive evaluation of interaction mechanism of the doxorubicin with affibody to prevent the cytotoxicity of the drug when such complex molecule are used as an specific targeted drug delivery, by an in silico approach such as interaction mode, binding constant and binding site. The analysis of DOX binding site to affibody suggested that the types of interactions that contribute in this binding are hydrogen bonding and vanderwall interactions. Our observation is that back bone oxygen atom of Ile31 is involved in hydrogen bond interaction with OH atom of the Doxorubicin. The bond distance between donor hydrogen atom and acceptor oxygen was1.994. The binding free energy and docked energy of the complex were-5.72 and-13.6kcal/mol.

Keywords: Affibody, doxorubicin, molecular modelling, Flexible Docking

Edition: Volume 4 Issue 2, February 2015,

Pages: 1192 - 1196