Synthesis, Biological Activity, and Molecular Modeling Studies of Pyrazole and Triazole Derivatives as Selective COX-2 Inhibitors

Figure 3

Crystal binding mode of (a) rofecoxib, and predicted binding orientations of (b) celecoxib, (c) 4a, (d) 4b, (e) 4c, (f) 4d, (g) 4e, (h) 4f, (i) 4g, (j) 8a, (k) 8b, (l) 15a, and (m) 15b visualized in COX-2 active site (PDB code 5KIR [32]); ligands are shown in orange and amino acids are shown in green. Only the interacting residues and their interaction patterns are shown.

(a)

(b)

(c)

(d)

(e)

(f)

(g)

(h)

(i)

(j)

(k)

(l)

(m)