Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses

Tom Miclot, Alessio Terenzi, Giampaolo Barone, Antonio Monari, Marco Marazzi, Antonio Francés-Monerris, Cécilia Hognon, Tom Miclot, Cristina Garcĺa-Iriepa, Stephanie Grandemange

Risultato della ricerca: Articlepeer review

3 Citazioni (Scopus)

Abstract

Coronaviruses may produce severe acute respiratory syndrome (SARS). As a matter of fact, a new SARS-type virus, SARS-CoV-2, is responsible for the global pandemic in 2020 with unprecedented sanitary and economic consequences for most countries. In the present contribution we study, by all-atom equilibrium and enhanced sampling molecular dynamics simulations, the interaction between the SARS Unique Domain and RNA guanine quadruplexes, a process involved in eluding the defensive response of the host thus favoring viral infection of human cells. Our results evidence two stable binding modes involving an interaction site spanning either the protein dimer interface or only one monomer. The free energy profile unequivocally points to the dimer mode as the thermodynamically favored one. The effect of these binding modes in stabilizing the protein dimer was also assessed, being related to its biological role in assisting the SARS viruses to bypass the host protective response. This work also constitutes a first step in the possible rational design of efficient therapeutic agents aiming at perturbing the interaction between SARS Unique Domain and guanine quadruplexes, hence enhancing the host defenses against the virus.
Lingua originaleEnglish
pagine (da-a)5661-5667
Numero di pagine7
RivistaTHE JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume11
Stato di pubblicazionePublished - 2020

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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