Identification of Potential Inhibitors of Severe Acute Respiratory Syndrome-Related Coronavirus 2 (SARS-CoV-2) Main Protease from Non-Natural and Natural Sources: A Molecular Docking Study

• Autor(a) principal: Santos-Filho,Osvaldo A.
• Data de Publicação: 2020
• Tipo de documento: Relatório
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020001202638
• topic: molecular docking; coronavirus; COVID-19; protease; natural products

So far, there is neither a vaccine nor a specific antiviral drug to prevent or treat COVID-19 (coronavirus disease) infection. Recent studies have been done to investigate the capacity of human immunodeficiency virus type 1 (HIV-1) protease inhibitors be used in the treatment of COVID-19 patients. Some of those drugs have shown to be promising. Natural chemical substances from plants provide a good source of chemicals for the development of potential novel antiviral drugs against viral pathogens including HIV-1. In January 2020, a new promising target useful for structure-based drug design was elucidated and stored in the Protein Data Bank. In this context, the objective of this study was to determine whether and how a set of both non-natural and natural HIV-1 protease inhibitors could dock to that novel crystallized severe acute respiratory syndrome-related coronavirus 2 (SARS-CoV-2) main protease and, consequently, to identify potential lead compounds to treat COVID-19 infected patients. The results showed that two non-natural compounds, danoprevir and lopinavir, and one compound from plant, corilagin, produced strong interactions with the inhibitor binding site of SARS-CoV-2 main protease. It is expected that this work contributes to validate the use of HIV-1 protease inhibitors against SARS-CoV-2.