Investigation of the interaction of the molecular structure of compound C24H24N6OS2 with DNA bases by DFT

The molecular structure of a chemical compound consisting of tetrazole, thiazole, cyclobutane, acetamide, and phenyl rings was investigated using Density Functional Theory (DFT), one of the computational chemistry methods. In the calculations, the B3LYP basis function and the split valence and polarized split valence basis sets of 6-311G and 6-311G(d, p), respectively, were used. The molecular structure of the compound with the closed formula C24H24N6OS2 was optimized in both ethanol and water environments, and bond parameters were obtained. By using optimized molecular structures, a single-point energy calculation was made in the ground state in water and ethanol environments. After obtaining the most stable structure of the molecular structure corresponding to the lowest energy, the molecular electrostatic potential map was obtained, the Fukui functions were calculated from the natural population analysis charges, and the molecular orbital energy values were obtained. The reactivity parameters of the molecular structure were formed from the molecular orbital energy values and the charge transfer parameters were derived, and the interaction between DNA bases such as adenine, guanine, cytosine, and thymine and the molecular structure was investigated.