Molecular dynamics analysis predicts ritonavir and naloxegol strongly block the SARS-CoV-2 spike protein-hACE2 binding

@article{Bagheri2020MolecularDA,
  title={Molecular dynamics analysis predicts ritonavir and naloxegol strongly block the SARS-CoV-2 spike protein-hACE2 binding},
  author={Milad Bagheri and Ahmadreza Niavarani},
  journal={Journal of Biomolecular Structure and Dynamics},
  year={2020},
  volume={40},
  pages={1597 - 1606}
}
  • M. Bagheri, A. Niavarani
  • Published 8 October 2020
  • Chemistry, Biology
  • Journal of Biomolecular Structure and Dynamics
Abstract The rapid emergence of COVID-19 pandemics has posed humans particularly vulnerable to the novel SARS-CoV-2 virus. Since de novo drug discovery is both expensive and time-consuming, drug repurposing approaches are believed to be of particular help. The SARS-CoV-2 spike (S) protein is known to attach human angiotensin-converting enzyme-2 (hACE2) through its receptor-binding domain (RBD). We screened 1930 FDA-approved ligands for the selection of optimal ones blocking this interaction… 
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