The COVID-19 pandemic
caused by SARS-CoV-2 has claimed more than 380,000 lives Worldwide and more
than 6.5 million people are infected. Unfortunately, there is no drug or
vaccine for the treatment of COVID-19. The increasing information available of
key molecular targets of SARS-CoV-2 and active compounds against related
coronavirus facilitates computational tools to rapidly suggest drug candidates
for the treatment of COVID-19. As part of a global effort to fight the COVID-19
pandemic, herein we report a consensus virtual screening of large collections
of food chemicals and compounds classified as Dark Chemical Matter. The rationale
is to complement global efforts and explore regions of the chemical space
currently underexplored. The consensus approach included combining similarity
searching with various queries and fingerprints, molecular docking with two
docking programs, and ADMETox profiling. We propose three compounds
commercially available that were sent to experimental testing. We disclose the
full list of virtual screening hits that can be subject to additional selection
for acquisition or synthesis and experimental testing. This manuscript will be
updated when the experimental testing of the selected compounds becomes
available.
Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae
