PostEra

Submission TIM-INF-fd8b8e92

COVID COVID_submissions
#1

Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/TIM-INF-fd8b8e92

#2

image1
image1656×658 247 KB

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.

#3

image2
image2894×315 17.5 KB

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

#4

image4
image4618×739 369 KB

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).