Table 4.

Molecular mechanics-Poisson Boltzmann surface area (MM-PBSA) binding free energy results for five complexes (kJ mol⁻¹).

	PTGS2	MAPK1	LCN2	TNF	MMP9
∆Evdw	−216.440 ± 3.246	−162.988 ± 1.077	−254.221 ± 3.069	−224.329 ± 1.717	−164.405 ± 5.045
∆Eele	−34.967 ± 1.184	−59.667 ± 0.842	−56.01 ± 3.385	−40.788 ± 1.380	−50.800 ± 1.845
∆Epol	122.151 ± 3.055	134.190 ± 1.299	178.273 ± 4.009	180.285 ± 2.108	92.767 ± 3.313
∆Esasa	−17.279 ± 0.243	−14.699 ± 0.075	−23.279 ± 0.144	−22.452 ± 0.171	−13.464 ± 0.391
∆Bind	−146.535 ± 1.934	−103.164 ± 1.533	−155.246 ± 4.579	−107.284 ± 1.485	−135.904 ± 4.201