Submission Details
Molecule(s):
CC(=O)N1CCN(C(=O)C(c2cnc[nH]2)c2ncccc2Cl)CC1
CC(=O)OC(=O)n1nccc1NC(=O)N1CCCCCO1
Design Rationale:
This structure is closely related to the other structure that I made. I base my structure on the non-covalent hits with the following fragments: Mpro-x0434 and Mpro-x0104. Both fragment overlap on top of the active site, so I made a ring structure that engulfs both structure. I add Copper to make the inhibitor non-competitive hence increasing its potency. There is a RCOO- group that introduces a hydrophobic group and the presence of the OH acts as hydrophilic groups. Being an Amphiphile makes the inhibitor perfect for the enzyme inhibition. With the rings in the inhibitor, rigidity is increased making it bind more tightly to the enzyme hence inhibiting the enzyme