Application of parallel blind docking with BINDSURF for the study of platinum derived compounds as anticancer drugs

The clinical use of platinum(II)-based drugs incurs serious side effects due to the non-specific reactions with both malignant and normal cells. To circumvent such major drawback, novel metallodrugs might be combined with suitable carrier molecules, as antibodies, to ensure selective attacks on tumors while sparing healthy tissues. In this contribution, we investigate the stability of a novel Pt(II) drug embedded in Herceptin, an antibody able to reconise the breast cancer cells, by using a parallel blind docking approach called BINDSURF. Our calculations reveal the main ligand-protein interactions in the binding pocket. The reported data can be therefore used to further rationalise the synthesis of improved drugs beyond classical cisplatin derivatives.