Figure 7. 2D representation of the binding pose of amarogentin inside the hydrophobic cavity of COX isoforms after 40ns simulation.

(A) Amarogentin formed only one H-bond with Ser352 in the COX-1 hydrophobic cavity. However, atoms which formed H-bonds after docking were present as van der Waal contacts. (B) Amarogentin made a total of six hydrogen bonds and was positioned up in the channel making the pose look more stable after simulation. Legends are same as expressed in Figure 4. The illustrations have been generated using Schrödinger Maestro open-source visualisation package.