SARS-CoV-2 main protease inhibition by natural compounds.

The pandemic caused by the SARS-CoV-2 virus established the urgency in the development of vaccines and specific antivirals. Currently, vaccines and one specific medicine (Paxlovid) are available. Despite this, the research for therapeutic resources is still active to expand the possibilities for COVID-19 treatment. In this work, the libraries of natural compounds from Sigma-Aldrich and Molport were computationally screened, aiming to identify potential inhibitors against the SARS-CoV-2 main protease. The compounds SID336241534, SID264573190, and SID336181660 were identified as potential ligands and had their inhibitory activity against SARS-CoV-2 main protease confirmed by the in vitro proteolytic activity assays, suggesting their use as leads for the optimization of more efficient inhibitors. The in vivo and clinical tests are still needed to explore the applicability of the prospected compounds for the COVID-19 treatment.