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Molecular Docking Analysis of ErbB2 Inhibitors using Computer-Aided Techniques

V. Chakradhar, Dr.P. Ajay Babu

Abstract


ErbB2, a transmembrane growth factor receptor, member of subclass I of the superfamily of receptor tyrosine kinases has been widely studied to understand the significant role in cancer and as a therapeutic target. Overexpression of ErbB2 was reported in breast and ovarian cancers and lead to poor prognosis. Due to the overexpression of ErbB2, normal cells turn out to be cancerous. In this paper, we report molecular docking studies of ErbB2 protein 1OVC, downloaded from Protein Data Bank (PDB) against 13 inhibitors using CAChe software. During docking, the ligand is set as flexible and the active site is kept as rigid. The docking protocol was validated and the RMSD (Root Mean Square Deviation) of all atoms between these two conformations was found to be 0.82 Å. the inhibitory molecule 8e has the best dock score (-79.877kcal/mol) than the other molecules.

Keywords


Docking, ErbB2, Cancer, Breast, Kinase.

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References


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