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
Osvaldo A. Santos‐Filho · Journal of the Brazilian Chemical Society · 2020
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 syndromerelated 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.