Submission Details
Molecule(s):
NCCc1ccc(O)c(O)c1
Design Rationale:
I discovered that dopamine was predicted (by our THINK software) to inhibit the SARS CoV-2 main protease by accident when running some tests on our docking protocol. This uses the 1093 (5RF3) crystal structure with 3 centre pharmacophore docking targeting residues that have strong interactions in the non-covalent crystal complexes: (41),(44),(140),(142),(143),(144),(163),(166),(189). Most of our docking runs to date have not relaxed side-chains. Obviously this molecule does contain any of the fragments.
Other Notes:
As older people have lower concentrations of dopamine, this might explain the disproportionately higher severity of Covid-19 in older people (some increase in severity would be expected because of ageing immune systems). Analogues of dopamine are not normally included in commercially available screening database and such compounds are unsuitable as drugs if they cross the blood-brain barrier. But we are still looking ...