Anti cancer activity prediction of secondary metabolites from marine sponge discodermia calyx: An in silico approach

摘要

A molecular docking analysis was carried out followed by Molecular Dynamics (MD) simulation studies on the secondary metabolites from a marine sponge Discodermia calyx in order to identify their bioactive targets acting towards cancer. Over expression of Epidermal Growth Factor Receptor (EGFR) results in triple negative breast cancer. Hence, a docking investigation was carried out in order to predict the anticancer properties of secondary metabolites from a marine sponge D. calyx targeting the EGFR. The compounds were further subjected to MD simulation analysis. Docking analysis reveals that the compounds debromohamacanthin B, tetrahydrofurospongin and deoxytopsentin showed good interaction with the EGFR receptor forming hydrogen bonds with the tyrosine and arginine residue preventing the binding of EGF to the EGFR receptor by inhibiting dimerization with a score of 130.13, 139.369 and 114.416 respectively.