Skip to main content

Table 3 The interactions of sydnones 3758 and 6163 and celecoxib with Arg513 of COX-2 binding site

From: Discovery of Bis-sydnone styryl ketone as a selective cyclooxygenase-2 inhibitor

Compound Interaction type Distance (Å)
37 π-cation 5.91
38 Positive charge NA
39 Positive charge NA
40 Positive charge NA
41 π-cation 6.02
42 π-cation, π-π stacking 5.76, 5.38
43 π-cation 6.39
44 π-cation, π-π stacking 5.75, 5.36
45 π-cation 6.01
46 Positive charge NA
47 π-cation 6.48
48 π-cation 6.21
49 Positive charge NA
50 Positive charge, hydrogen bond NA, 3.09
51 Positive charge, hydrogen bond NA, 2.68
52 Positive charge, hydrogen bond NA, 3.07
53 Positive charge, hydrogen bond NA, 3.08
54 Positive charge, hydrogen bond NA, 2.62
55 π-cation 6.35
56 salt bridge 4.75
57 salt bridge 4.50
58 π-cation 6.52
61 π-cation 6.01
62 π-cation 6.04
63 Positive charge NA
Celecoxib Positive charge NA
  1. NA not available