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 A. Niavarani},
  journal={Journal of biomolecular structure & dynamics},
  year={2020},
  pages={
          1-10
        }
}
  • Milad Bagheri, A. Niavarani
  • Published 2020
  • Chemistry, Medicine
  • Journal of biomolecular structure & dynamics
  • 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. Virtual… CONTINUE READING

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