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Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses.
Hognon, Cécilia; Miclot, Tom; Garci A-Iriepa, Cristina; Francés-Monerris, Antonio; Grandemange, Stephanie; Terenzi, Alessio; Marazzi, Marco; Barone, Giampaolo; Monari, Antonio.
  • Hognon C; Université de Lorraine and CNRS, LPCT UMR 7019, F-54000 Nancy, France.
  • Miclot T; Université de Lorraine and CNRS, LPCT UMR 7019, F-54000 Nancy, France.
  • Garci A-Iriepa C; Department of Biological, Chemical and Pharmaceutical Sciences and Technologies, Università degli Studi di Palermo, Viale delle Scienze, 90128 Palermo, Italy.
  • Francés-Monerris A; Department of Analytical Chemistry, Physical Chemistry and Chemical Engineering, Universidad de Alcalá, Ctra. Madrid-Barcelona, Km 33,600, 28871 Alcalá de Henares, Madrid, Spain.
  • Grandemange S; Chemical Research Institute "Andrés M. del Río" (IQAR), Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain.
  • Terenzi A; Université de Lorraine and CNRS, LPCT UMR 7019, F-54000 Nancy, France.
  • Marazzi M; Departament de Química Física, Universitat de València, 46100 Burjassot, Spain.
  • Barone G; Université de Lorraine and CNRS, CRAN UMR 7039, F-54000 Nancy, France.
  • Monari A; Department of Biological, Chemical and Pharmaceutical Sciences and Technologies, Università degli Studi di Palermo, Viale delle Scienze, 90128 Palermo, Italy.
J Phys Chem Lett ; 11(14): 5661-5667, 2020 Jul 16.
Article in English | MEDLINE | ID: covidwho-1387115
Preprint
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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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Pneumonia, Viral / RNA, Viral / Coronavirus Infections / G-Quadruplexes / Betacoronavirus Limits: Humans Language: English Journal: J Phys Chem Lett Year: 2020 Document Type: Article Affiliation country: ACS.JPCLETT.0C01097

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Pneumonia, Viral / RNA, Viral / Coronavirus Infections / G-Quadruplexes / Betacoronavirus Limits: Humans Language: English Journal: J Phys Chem Lett Year: 2020 Document Type: Article Affiliation country: ACS.JPCLETT.0C01097