Submission Details
Molecule(s):
C=C(NC(=O)[C@@H](N)C(C)C)C(=O)N/C(=C/C)C(=O)O
Design Rationale:
This is a new natural product recently isolated from a bacterium. It contains two contiguous unsaturated dehydroamino acid residues which are unique in natural products. We believe that this molecule potentially acts as the inhibitor of MPro of COVID-19 by forming a covalent bond between Cys 145 in the active site of MPro and one of dehydroamino acid residues. We also synthesized the molecule, ready for bioassays if the virtual screening confirm its potential. This information will also help us to synthesize derivatives.
Other Notes:
We also run the docking simulation in Swiss docking website using 6lu7 as the template. it appears that the molecule may have a potential.