Molecular basis of the new COVID-19 target neuropilin-1 in complex with SARS-CoV-2 S1 C-end rule peptide and small-molecule antagonists.

ABSTRACT: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), responsible for causing the current coronavirus 2019 (COVID-19) pandemic, uses its spike (S1) protein for host cell attachment and entry. Apart from angiotensin-converting enzyme 2, neuropilin-1 (NRP1) has been recently found to serve as another host factor for SARS-CoV-2 infection; thus, blocking S1-NRP1 interaction can be a potential treatment for COVID-19. Herein, molecular recognition between SARS-CoV-2 S1 C-end rule (CendR) heptapeptide including small-molecule antagonists (EG00229 and EG01377) and the NRP1 was investigated using molecular dynamics simulations and binding free energy calculations based on MM-PBSA method. The binding affinity and the number of hot-spot residues of EG01377/NRP1 complex were higher than those

SUBMITTER: Klaewkla M 

PROVIDER: S-EPMC8133821 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature