Computational Screening of Repurposed Drugs and Natural Products Against SARS-CoV-2 Main Protease as Potential COVID-19 Therapies
January 2020
in “
arXiv (Cornell University)
”
TLDR Some existing drugs and natural products might work against COVID-19 by targeting the virus's main protease.
The document from September 1, 2020, presents a computational study that screened existing drugs and natural products for their potential to inhibit SARS-CoV-2's main protease (Mpro) as a means to treat COVID-19. The study employed molecular docking and molecular dynamics simulations to predict binding affinities, identifying several promising candidates, including known antivirals, ergot alkaloids, and montelukast. Bemcentinib, PC786, and eltrombopag were among the compounds highlighted for their strong interactions with Mpro and potential antiviral activities. The study validated the computational approach by comparing its results with other studies and suggested that computational screening is an effective method for rapid drug repurposing during pandemics. The document lists 84 top-ranked ligands with potential for treating SARS-CoV-2 infections but does not specify the number of compounds initially screened.