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 eects due to the non-specic reactions with both malignant and normal cells. To circumvent such major drawback, novel metallodrugs might be combined with suitable carrier molecules, as antibodies, to en- sure selective attacks on tumors while sparing healthy tissues. In this contribution, we investigate the stability of a novel Pt(II) drug embed- ded in Herceptin, an antibody able to reconise the breast cancer cells, by using a parallel blind docking approach called BINDSURF. Our calcula- tions reveal the main ligand-protein interactions in the binding pocket. The reported data can be therefore used to further rationalise the syn- thesis of improved drugs beyond classical cisplatin derivatives.

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