Abstract
Breast cancer is one of the leading cancer types in women across the world. Computer aided drug designing have been widely applied for drug development and discovery of potential drug molecule of many over expressed proteins induced in breast cancer. In the present study HIF-1α is targeted as receptor and peptides targeted as ligands through protein-protein interaction. A total of 352 peptides were docked with the predicted binding sites of HIF-1α and found that 9 peptides exhibited encouraging binding and docking energy. The maximum docking interactions score of −38.15 kJ/mol was observed between a peptide FALALKA and HIF-1α. By analyzing docking study results, amino acid Aspartic acid (Asp 187) play a crucial role forming H-bond and hydrophobic interactions with all the 9 peptides. Taken together, the results of present findings throws light on the design of novel HIF-1α antagonist peptides and aspartic acid could considered during its design for implying its action as a best antagonist against the HIF-1α receptor.
•Computer aided drug designing methods were applied for discovery of drug against breast cancer.•HIF-1α (receptor) and peptides targeted (ligands) through protein-protein interaction.•Nine peptides showed effective binding, out of 352 peptides docked with HIF-1α.•The maximum docking interactions observed between a peptide FALALKA and HIF-1α.•While designing drug, Aspartic acid 187 considered as a best antagonist against HIF-1α receptor.