Submission Details
Molecule(s):
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1
COC(=O)c1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C
O=C(O)CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1
Design Rationale:
By comparing sequence and structure between SARS-CoV-2 main protease (Mpro) and Southampton 3C protease, we found that the active sites are similar and both of them have an cysteine at the active site. These ligands were designed for 3C protease. However, interestingly in docking experiments these ligands show higher affinity for the SARS-CoV-2 main protease than they do for the norovirus protease.