The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CLpro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates
Open accessAbstract
We prepared the three-dimensional model of the SARS-CoV-2 (aka 2019-nCoV) 3C-like protease (3CL pro) using the crystal structure of the highly similar (96% identity) ortholog from the SARS-CoV. All residues involved in the catalysis, substrate binding and dimerisation are 100% conserved. Comparison of the polyprotein PP1AB sequences showed 86% identity. The 3C-like cleavage sites on the coronaviral polyproteins are highly conserved. Based on the near-identical substrate specificities and high sequence identities, we are of the opinion that some of the previous progress of specific inhibitors development for the SARS-CoV enzyme can be conferred on its SARS-CoV-2 counterpart. With the 3CL pro molecular model, we performed virtual screening for purchasable drugs and proposed 16 candidates for consideration. Among these, the antivirals ledipasvir or velpatasvir are particularly attractive as therapeutics to combat the new coronavirus with minimal side effects, commonly fatigue and headache. The drugs Epclusa (velpatasvir/sofosbuvir) and Harvoni (ledipasvir/sofosbuvir) could be very effective owing to their dual inhibitory actions on two viral enzymes.
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Self-citationHesperidin and SARS-CoV-2: New Light on the Healthy Function of Citrus Fruits
Bellavite, P., & Donzelli, A. (2020) · Antioxidants · doi:10.3390/antiox9080742 · Cited by 207
A Comprehensive Review About SARS-CoV-2
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Metadata
- Authors
- Chen, Y. W., Yiu, C.-P. B., & Wong, K.-Y.
- Venue
- F1000Research
- Publisher
- F1000 Research Ltd
- Published
- 2020-04-09
- Volume
- 9
- Pages
- 129
- ISSN
- 2046-1402 (ISSN-L)
- OpenAlex
- W3007386177
- Cited by
- 426
- References
- 30
- FWCI
- 12.01
- Type
- journal article
- Language
- en
- Open access
- gold
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- Chen, Y. W., Yiu, C.-P. B., & Wong, K.-Y. (2020). Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CLpro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates. F1000Research. https://doi.org/10.12688/f1000research.22457.2
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