Theoretical study of cisplatin adsorption on silica

► We present the main characteristics of the adsorption process showing a possible way for the molecule/fragments adsorption. ► We analyzed the nature of the drug-carrier bonding and the changes observed in the electronic structure upon adsorption. ► We computed the new bondings by the OP and COOP curves. The new interactions are formed at expenses of the OH bonds. ► The more important interactions are the Cl-H and the Pt-O bonds. ► The Cl p, Pt s, p, d orbitals and the H s, O s, p orbitals are the main contribution to the surface bonds.