I took a little break from coding to go back through the literature on SARS 2003 inhibitors, since the active site for MPro from the 2003 coronavirus and the 2019 coronavirus are very, very similar (with a few allosteric mutations that affect active-site binding…@RGlen is exploring this a bit).
One idea is that perhaps we can start with some of these inhibitors and test binding immediately on the SAR-CoV-2 Protease. If they are indeed still somehwat potent, then we can use information from fragments to help further build in potency / optimize the structure.
I have attached the following document with my cursory digging here: it focuses on small-molecules and SARS, not peptidic inhibitors or MERS – mostly due to time.
Perhaps most useful is the csv below of curated data. I have not curated every compound mentioned in the Google Doc (mostly because the manual curation was taking so long). However, I have automatically looked up if all of the compounds are available from Enamine/ Molport / MCule. We are planning to order many of these immediately to assay and get structures of from @frankvondelft 's lab
SARS_2003_inhibitors.csv (23.1 KB)