In silico Docking Studies of Secondary Metabolites from Marine Sponge Discodermia calyx – Natural Inhibitor for Breast Cancer

Abstract

Objective: The present study is concerned with the docking of secondary metabolites of marine sponge Discodermia calyx and their application as anticancer agent in order to arrive at an effective drug like molecule targeting the Human Estrogen Receptor alpha (ERα) mainly responsible for Breast Cancer. Method: The tools and software used are Protein Data Bank, to retrieve the structure of the protein; Pubchem compound database, to retrieve the chemical structure of the Estrogen Receptor inhibitors, Discovery Studio2.0 for pharmacophore and the docking analysis. Result: The results show that the compounds Cis-3,4- Dihydrohamacanthin B, Deoxytopsentin, Isobromodeoxytopsentin, Bromodeoxytopsentin, Ent kurospongin are more favourable to bind with Glutamic acid353 (GLU 353), the amino acid present in the active site of the protein. Conclusion: Docking analysis reveals that among five compounds Cis-3,4- Dihydrohamacanthin shows good binding affinity with the active site of the Human Estrogen Receptor protein and can be used as a potential Estrogen Receptor inhibitor.