Binding Energies and Hydrogen Bonds Effects on DNA-cisplatin Interactions: A DFT-xTB Study

Abstract xTB and DFT-CAM-B3LYP were used to study hydrogen bonds in DNA basepairs and DNA-cisplatin complexes. Structure, binding energies and electrondensity are analyzed. xTB has proven to be an accurate method of obtainingstructures and binding energies in DNA structures. Our xTB values for DNA basebinding energy the pairs were in the same order and in some cases better thanthe CAM-B3LYP values compared to the experimental values. Double-strandedDNA-cisplatin structures have been calculated and the hydrogen bonds of watermolecules are a decisive factor contribution to the preference for the cisplatin-Guanine interaction. Higher values of the water hydrogen binding energies wereobtained in cisplatin-guanine structures. Furthermore, the electrostatic potentialwas used to investigate and improve the analyzes of the DNA-cisplatin structures.