Estudo teórico de interações não covalentes entre complexos trinucleares de platina (II) e DNA

Abstract

Cancer is a process of uncontrolled growth and spread of cells and has now been considered a public health issue. Polynuclear Platinum (II) Complexes (PPCs) have shown very promising against cancer cells because of faster and more effective interactions compared to mononuclear compounds, such as the BBR3464 complex. From this, several studies have been carried out to describe the modes of interaction of such compounds. This work provides an extensive and systematic theoretical study of the platinum (II) trinuclear complex, AH78, using different base set functions for C, N and H atoms, including diffusive and polarization functions and different ECPs for platinum. The platinum (II) trinuclear compounds studied in this work are not able to form covalent bonds with DNA, interacting by the formation of phosphate bonds, which are preferably hydrogen type and electrostatic interactions. Thus, this work had the motivation to evaluate the interaction of non-covalent platinum (II) trinuclear complexes with DNA by means of the formation of phosphate clamps, analyzed using mimetic models, demonstrating that the presence of such interactions from a faster analysis is efficient. Structures containing a DNA fraction were obtained with six purine base pairs and AH78 complex using the ONIOM method, which demonstrate the existence of the phosphate clamps between the complex and the DNA.