Hexanuclear rhenium complexes are promising candidates for use as antitumor drugs. However, to date, there has been no investigation into the nature of their binding to DNA. In this study, density functional theory (DFT) was used to examine the binding of [Re₆Se₈(OH)₂(H₂O)₄] to the DNA purine base guanine. The geometrical structures of cluster-guanine adducts in water were modeled at the zero order regular approximation (ZORA)-PW91 level. Calculating the bond energies allowed us to compare the cis and trans forms of the cluster, and a possible manners of interaction between [Re₆Se₈(OH)₂(H₂O)₃] clusters and DNA was obtained and explained.
Keywords: anticancer; density functional theory; guanine binding; rhenium clusters.