Interaction of Sulforaphane with Cis-Platin: A Theoretical Study

Abstract

Both sulforaphane (SF) and cisplatin (CP) are well-known anticancer drugs and in some cases, they are used simultaneously for the treatment of a wide range of cancers. SF is the main component of cruciferous vegetables such as broccoli. CP is a four-coordinated complex of platinum, Pt(NH3)Cl2. The interaction of SF with CP is important since a ligand of this inorganic complex might be replaced by SF. In this work, the complexation of SF with CP has been studied theoretically using an accurate high-level ab initio method, together with a reliable method of density functional theory method. Calculations are extended to solution phase by means of solvation model density. Different functional groups of SF are investigated so that the most active site of SF in reaction with CP is determined from both thermodynamics and kinetics points of view. Derivatives of SF have been also studied in order to improve their solbilities in aqueous solution. The results of this work show that SF can form a stable complex with CP and interactions of these two compounds should be considered.