A Computational Approach for Hydrolysis of the Third-Generation Anticancer Drug: Trans-Platinum(Ii) Complex of 3-Aminoflavone

Abstract

In this study, hydrolysis of the anticancer drug trans-bis-(3-amino-flavone)dichloridoplatinum(II) (trans- Pt(3-af)₂Cl₂; TCAP) in gas and solution phases is studied. With the polarizable continuum model (PCM) model the complex computational study is performed in an aqueous solvent. Before the complex interaction with the target biomolecules, two typical reactions involved in the complex hydrolysis include the first and second hydrolysis processes. Thermodynamic and kinetic parameters of the hydrolysis reactions are analyzed. The variations of two structural parameters of the reaction are discussed.