Table 3 The interactions of sydnones 37–58 and 61–63 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 (Ã…) |
|---|---|---|
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 |