Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV‑2 Genome. Original Strategies against Emerging Viruses

Guanine
quadruplex (G4) structures in the viral genome have a key
role in modulating viruses’ biological activity. While several
DNA G4 structures have been experimentally resolved, RNA G4s are definitely
less explored. We report the first calculated G4 structure of the
RG-1 RNA sequence of SARS-CoV-2 genome, obtained by using a multiscale
approach combining quantum and classical molecular modeling and corroborated
by the excellent agreement between the corresponding calculated and
experimental circular dichroism spectra. We prove the stability of
the RG-1 G4 arrangement as well as its interaction with G4 ligands
potentially inhibiting viral protein translation.