Seletividade da cis-platina com fragmentos de DNA: um estudo teórico

Abstract

This paper presents computer simulation results on the interaction of cisplatin with DNA. Cisplatin is a neoplastic agent used in the treatment of various types of cancer. It has a direct action on nucleic acid bases. The main objective was to investigate the selectivity of the interaction with the base pairs. We used a combination of semi-empirical and DFT methods to calculate the structures, electrostatic potentials and interaction energies of the water molecules resulting from the dehydration of cisplatin. The comparison between the results obtained using the two DFT and xTB methods shows that for the purposes of analyzing the proposed problem, xTB has good precision and is faster, although it is limited in the types of atoms that can be simulated, since it can simulate up to atomic number 86, and in the physicochemical properties that can be obtained. The results obtained also showed that the hydrogen bond interaction energies are higher when interacting with Guanine-Cytosine pairs, indicating a greater selectivity of cisplatin for these bases. The electrostatic potential analysis carried out in this work also provides a good explanation for the selectivity and is therefore indicative of the interactions of molecules and chemical agents with DNA.