Estudo teórico de compostos de platina usados na terapia anti-câncer

Abstract

The present master's work was focused on quantum chemistry calculations and based on the Functional Density Theory (DFT) the interaction between platinum compounds used in anti-cancer therapy and DNA. Based on the analysis of the factors that influence the bonding process between the platinum complexes and the DNA. All the nitrogenous bases of the DNA were analyzed, in order to choose the one that would present better interaction with the studied complexes. The theoretical results showed that the different platinum compounds have binders that decrease toxicity, or increase membrane binding. The platinum compounds, Carboplatin, Iproplatin, Nedaplatin and Oxaliplatin, were structured through the GAUSS VIEW 5.0 software. Then, the optimization of these structures was performed using the GAUSSIAN 9.0 program. This optimization used bases extracted from the EMSL BASIS SET EXCHANGE database. As a result of these optimizations the HOMO-LUMO intervals were used to characterize the stability of the molecules, as well as the stability variations that occurred during the hydrolysis reactions, and their connections with the guanine base of the DNA. This observation, as well as the thermodynamic properties, served to describe the toxicities presented in the literature.