Submission Details
Molecule(s):
O=C([O-])C(c1ccccc1)C(O)CC12C3=CC=CC=[Cu]34=C1[Cu]1(=CC=C4)=C2C=CC=C1
Design Rationale:
The design above was created using non-covalent hits. Emphasis was put on the following fragment: Mpro-x0397.pdb and Mpro-x01093.pdb. The structure has copper metal in it, it was done for the purpose of making the inhibitor non-competitive hence being a high potency. In addition, the structure is distance is long enough for it to interact with the active site of CYS. The structure also includes both hydrophobic and hydrophilic group which will interact with the enzyme and the right sides will match up together. The inhibitor has multiple rings which make it rigid hence enabling it to bind more tightly to the enzyme.
Other Notes:
Non covalent hits: Mpro-x0397.pdb and Mpro-x01093.pdb