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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In silico drug repositioning against human NRP1 to block SARS-CoV-2 host entry
  • Şeref Gül
  • Biology, Chemistry
    Turkish Journal of Biology
  • 2021
TLDR
Structural information of the NRP1 in complex with C-terminal of spike (S) protein of SARS-CoV-2 is taken advantage to identify drugs that may inhibit N RP1 and S protein interaction and validate the effect of drugs analyzed by experimental studies and clinical trials will expedite the drug discovery process for COVID-19.
A Repurposed Drug Screen Identifies Compounds That Inhibit the Binding of the COVID-19 Spike Protein to ACE2
TLDR
The best candidates were Thiostrepton, Oxytocin, Nilotinib, and Hydroxycamptothecin with IC50’s in the 4–9 μM range, and these results highlight an effective screening approach to identify compounds capable of disrupting the Spike-ACE2 interaction.
Macrolides May Prevent Severe Acute Respiratory Syndrome Coronavirus 2 Entry into Cells: A Quantitative Structure Activity Relationship Study and Experimental Validation
TLDR
Three macrolide antibiotics display a narrow antiviral activity window against SARS-CoV-2, and it may be of interest to further investigate their effect on the viral spike protein and their potential in combination therapies for the coronavirus disease 19 early stage of infection.
Disruption of disulfides within RBD of SARS‐CoV‐2 spike protein prevents fusion and represents a target for viral entry inhibition by registered drugs
TLDR
It is demonstrated that the integrity of disulfide bonds within the receptor‐binding domain (RBD) plays an important role in the membrane fusion process although their disruption does not prevent binding of spike protein to ACE2.
Evolutionary selectivity of amino acid is inspired from the enhanced structural stability and flexibility of the folded protein.

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