Unveiling the interaction profile of cisplatin with gold-supported magnesia film

As far as we know, the adsorption behavior of coordination complex on metal-supported oxide film has never been systematically investigated before, which obstructs the rational design and functional application of inverse composite catalyst toward chemisorbing substances with coordination bonds. In clinical practice and experiments, magnesia has been used together with cisplatin for intravenous magnesium supplementation, to reduce the side effects of cisplatin. In this contribution, interaction profile between cisplatin anticancer drug with magnesia and gold-supported magnesia is elucidated for the first time utilizing periodic density functional theory (DFT) calculations with dispersion corrections. Equilibrium geometries, translation potential profile, differential charge density contour, particular occupied orbitals, projected density of states and electron localization function are characterized to reveal the structural features and electronic properties of cisplatin chemisorption on magnesia-gold hybrid structure. It is anticipated that the interaction mechanism of cisplatin with inert and nontoxic magnesia film could provide useful clue for novel application of oxide-metal composite constructed by depositing oxide film on metallic slab toward chemisorbing and treating coordination compounds.

Automated summary

This study systematically investigated the adsorption behavior of coordination complex on metal-supported oxide film for the first time, examining the interaction between cisplatin and magnesia/gold-supported magnesia. Various characterization techniques were utilized to reveal the structural features and electronic properties of cisplatin chemisorption on magnesia-gold hybrid structure.