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 } }
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
References
SHOWING 1-10 OF 36 REFERENCES
Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2
- Chemistry, Medicine
- Science
- 2020
- 1,604
- PDF
Structure of MERS-CoV spike receptor-binding domain complexed with human receptor DPP4
- Biology, Medicine
- Cell Research
- 2013
- 387
- PDF
SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor
- Biology, Medicine
- Cell
- 2020
- 5,631
- PDF
Structural Basis for Potent Neutralization of Betacoronaviruses by Single-Domain Camelid Antibodies
- Biology, Medicine
- Cell
- 2020
- 92
Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein
- Medicine, Biology
- Cell
- 2020
- 2,590
- PDF
Cross-neutralization of SARS-CoV-2 by a human monoclonal SARS-CoV antibody
- Biology, Medicine
- Nature
- 2020
- 402
- PDF
Pharmacokinetics of Lopinavir and Ritonavir in Patients Hospitalized With Coronavirus Disease 2019 (COVID-19)
- Medicine
- Annals of Internal Medicine
- 2020
- 25
Sofosbuvir as Repurposed Antiviral Drug Against COVID-19: Why Were We Convinced to Evaluate the Drug in a Registered/Approved Clinical Trial?
- Medicine
- Archives of Medical Research
- 2020
- 22
Inhibition of SARS-CoV-2 Infections in Engineered Human Tissues Using Clinical-Grade Soluble Human ACE2
- Biology, Medicine
- Cell
- 2020
- 702
- PDF
Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation
- Biology, Medicine
- Science
- 2020
- 2,904
- PDF