Quantum Chemical Approaches in Modeling the Structure of DNA Quadruplexes and Their Interaction with Metal Ions and Small Molecules

摘要: Certain guanine-rich DNA and RNA sequences can fold into unique biologically significant high-order structures called G-quadruplexes (G4) formed by stacked arrays of guanine quartets connected non-canonical hydrogen bonds. Novel anticancer strategy is based on the use organic molecules that specifically target quadruplex present in telomeres some other regions genome. We provide a brief overview structural features nucleic acids main mechanisms G4-ligand interaction. Current methods for molecular modeling their ligand binding are discussed review. mainly focus quantum chemical computational approaches to model interaction G4 its elements with metal cations small molecules, including hybrid QM/MM approaches.