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ANNEE : 2021

Therapeutic and Vaccine Strategies for Stopping the COVID-19 Pandemic Based on Structural and Molecular Modeling Studies of Virus-Ganglioside Interactions

AUTEURS : Fantini J.

REVUE : (eBook chapter) In Silico Modeling of Drugs Against Coronaviruses
N° Pubmed : Springer protocoles
Coronavirus disease (COVID-19) is an infectious respiratory disease caused by a novel coronavirus called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The infection cycle starts in the respiratory tract with the binding of the virus spike S protein to the cellular ACE-2 receptor. The S protein has a trimeric structure determining a receptor binding domain (RBD) at its center, whereas the N-terminal domain (NTD) of each subunit, which displays a flat ganglioside-binding domain at its tip, is rejected at the periphery. Thus, the three NTDs form a tripod ideally suited for attracting the virus in lipid rafts where both gangliosides and ACE-2 reside. Molecular modeling studies suggested that this interaction can be blocked: (1) by hydroxychloroquine, which binds to gangliosides, (2) by azithromycin, which binds to the NTD, and (3) by neutralizing antibodies directed against the NTD. The aim of this chapter is to give some clues for studying, in silico, the different therapeutic and vaccine strategies based on the ganglioside-binding domain of the NTD of the SARS-CoV-2 S protein