ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
3 files

Comparative docking of SARS-CoV-2 receptors antagonists from repurposing drugs

preprint
revised on 22.07.2020 and posted on 23.07.2020 by Micael Davi Lima de Oliveira, Kelson Mota Teixeira de Oliveira
According to the World Health Organisation, until 16 June, 2020, the number of confirmed and notified cases of COVID-19 has already exceeded 7.9 million with approximately 434 thousand deaths worldwide. This research aimed to find repurposing antagonists, that may inhibit the activity of the main protease (Mpro) of the SARS-CoV-2 virus, as well as partially modulate the ACE2 receptors largely found in lung cells, and reduce viral replication by inhibiting Nsp12 RNA polymerase. Docking molecular simulations were performed among a total of 60 structures, most of all, published in the literature against the novel coronavirus. The theoretical results indicated that, in comparative terms, paritaprevir, ivermectin, ledipasvir, and simeprevir, are among the most theoretical promising drugs in remission of symptoms from the disease. Furthermore, also corroborate indinavir to the high modulation in viral receptors. The second group of promising drugs includes remdesivir and azithromycin. The repurposing drugs HCQ and chloroquine were not effective in comparative terms to other drugs, as monotherapies, against SARS-CoV-2 infection.

Funding

Fundação de Amparo à Pesquisa do Estado do Amazonas (FAPEAM)

History

Email Address of Submitting Author

micaeloliveira@ufam.edu.br

Institution

Federal University of Amazonas

Country

Brazil

ORCID For Submitting Author

0000-0002-1832-0542

Declaration of Conflict of Interest

The authors declare no conflict of interest.

Version Notes

Version 4, possibility of future revisions.

Exports