The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface
Open accessAbstract
The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) of SARS-CoV-2 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which bind to either the isolated Viral S-protein at its host receptor region or to the S protein-human ACE2 interface. We hypothesize the identified small-molecules may be repurposed to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally.
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Cites
Trott, O., & Olson, A. J. (2010) · Journal of Computational Chemistry · doi:10.1002/jcc.21334 · Cited by 38,412
Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation
Wrapp, D., Wang, N., Corbett, K. S., Goldsmith, J. A., Hsieh, C.-L., Abiona, O., Graham, B. S., & McLellan, J. S. (2020) · Science · doi:10.1126/science.abb2507 · Cited by 8,897
ZINC 15 – Ligand Discovery for Everyone
Sterling, T., & Irwin, J. J. (2015) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.5b00559 · Cited by 3,224
Cited by
COVID-19: Drug Targets and Potential Treatments
Gil, C., Ginex, T., Maestro, I., Nozal, V., Barrado-Gil, L., Cuesta-Geijo, M. Á., Urquiza, J., Ramírez, D., Alonso, C., Campillo, N. E., et al. (2020) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.0c00606 · Cited by 445
A role for quercetin in coronavirus disease 2019 (COVID‐19)
Derosa, G., Maffioli, P., D'Angelo, A., & Di Pierro, F. (2021) · Phytotherapy Research · doi:10.1002/ptr.6887 · Cited by 303
Karki, N., Verma, N., Trozzi, F., Tao, P., Kraka, E., & Zoltowski, B. (2021) · International Journal of Molecular Sciences · doi:10.3390/ijms22041573 · Cited by 43
Metadata
- Authors
- Smith, M., & Smith, J. C.
- Venue
- ChemRxiv
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-03-10
- ISSN
- 2573-2293 (ISSN-L)
- OpenAlex
- W3014714014
- Cited by
- 206
- References
- 3
- Type
- posted content
- Language
- en
- Open access
- green
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- Smith, M., & Smith, J. C. (2020). Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface. ChemRxiv. https://doi.org/10.26434/chemrxiv.11871402.v4
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