Table 3.
Correlation of various energy terms with pIC50 values.
| pIC50 | Van-der Waal energy | Electrostatic energy | Polar solvation energy | SASA energy | Binding energy (kJ/mol) | |
|---|---|---|---|---|---|---|
| Celecoxib | 7.40 | -224.66 | -134.98 | 182.56 | -20.95 | -198.03 |
| Celecoxib-analog | 8.10 | -267.01 | -165.37 | 183.58 | -20.43 | -269.24 |
| Valdecoxib | 8.30 | -223.09 | -141.71 | 158.65 | -18.30 | -224.45 |
| Polmacoxib | 8.57 | -227.50 | -135.45 | 166.50 | -20.16 | -216.61 |
| SC-558 | 8.03 | -264.45 | -150.19 | 167.53 | -20.66 | -267.77 |
| SC58125 | 7.40 | -257.63 | -97.15 | 159.46 | -20.57 | -215.89 |
| Rofecoxib | 6.30 | -236.89 | -136.90 | 167.51 | -18.19 | -224.48 |
| DuP-697 | 8.04 | -265.36 | -54.28 | 109.36 | -19.36 | -229.64 |
| -0.07 | -0.04 | -0.16 | -0.27 | -0.27 |
The bold values represent the correlation between the pIC50 values and the calculated energy terms.