Submission Details
Molecule(s):
COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1
Design Rationale:
These are the structures of top two compounds namely Li_PIO_119 & Li_PIO_114. I have performed molecular docking using vina against the crystal structure of COVID-19 main protease in complex with an inhibitor N3 (PDB ID: 6LU7). The active site of the receptor was determined after autodocking with its co-crystallized ligand.
Other Notes:
https://doi.org/10.1007/978-3-319-60408-4_14