Abstract
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 by non-canonical hydrogen bonds. Novel anticancer strategy is based on the use of organic molecules that specifically target quadruplex structures present in telomeres and some other regions of the genome. We provide a brief overview of the structural features of quadruplex nucleic acids and main mechanisms of G4-ligand interaction. Current methods for the molecular modeling of quadruplex DNA structures and their ligand binding are discussed in the review. We mainly focus on quantum chemical computational approaches to model the interaction of G4 DNA and its structural elements with metal cations and small molecules, including hybrid QM/MM approaches.
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