Submission Details
Molecule(s):
C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O
Design Rationale:
recall GC376 (2020) Nat Commun 11: 4417-4417, as with GC373-6, aldehyde prodrug to covalently bind Cys 145. see Vuong, W., Khan, M.B., Fischer, C. et al. Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun 11, 4282 (2020). https://doi.org/10.1038/s41467-020-18096-2
Other Notes:
binding energy estimates favorable, may be immunotoxic as the sulfite C[C@H]([C@H]1C[C@H]1O)[C@@H](C(O)S(=O)(=O)[O-])NC(=O)c2cc(cc(c2CO)Cl)Cl, while the aldehyde form C[C@H]([C@H]1C[C@H]1O)[C@@H](C=O)NC(=O)c2cc(cc(c2CO)Cl)Cl appears not toxic, as does C[C@H]([C@H]1C[C@H]1O)[C@@H](C(O)O)NC(=O)c2cc(cc(c2CO)Cl)Cl, the gemdiol. used https://tox-new.charite.de/protox_II/index.php?site=home for the tox
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