Figure 6

MD simulation of identified compounds lock the 150-cavity in the open conformation. The MD simulation for the open conformation of NA was performed with compounds NSC45174, NSC162535, NSC45609, co-crystallized ligand (zanamivir), and in absence of a ligand for 10,000 picoseconds. The stable structure for each condition was rendered as a surface model. The identified compounds lock the NA structure in the open conformation to produce the 150-cavity. In contrast, the co-crystallized ligand lacks the 150-cavity. A MD simulation of open conformation of NA in absence of ligands produced an open 150-cavity. The 150-cavity is listed as shown.