tdudgeon

This illustrates the way the LEU sidechain nicely overlaps with the RHS of the piperazine ring (top right).
To the left is the VAL from the P3 pocket.

tdudgeon

Schematic for the design. The hydroxy-clyclohexane is conceptual. There are many possibilities for design here once the initial concept is tested.

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Interactiosn seen for the M1 molecule. The ones in cyan are new hydrophobic interactions introduced by the addition of the 2 methyls. The Mpro-x1093 ligand has only the 2 h-bond interactions from the aromatic bicycle (yellow).