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. 2020 Oct 7;6(10):e04944. doi: 10.1016/j.heliyon.2020.e04944

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.