Table 3.

Calculated total binding energies for PPAR gamma-TKI's and PPAR gamma-rosiglitazone complexes by MM-PBSA.

Energies	PPAR gamma-rosiglitazone (kcal mol−1)	PPAR gamma-ibrutinib (kcal mol−1)	PPAR gamma-sorafenib (kcal mol−1)	PPAR gamma-sunitinib (kcal mol−1)	PPAR gamma-erlotinib (kcal mol−1)	PPAR gamma-gefitinib (kcal mol−1)	PPAR gamma-dabrafenib (kcal mol−1)
ΔEVDW	−49.84	−59.35	−52.24	−46.70	−59.84	−63.12	−57.96
ΔEELE	−19.43	−8.70	−17.94	−120.71	−25.86	−102.38	−2.54
ΔEPOL(GB)	45.87	47.40	61.60	158.29	55.93	168.21	48.17
ΔENPOL	−34.60	−41.97	−40.50	−40.89	−42.36	−42.25	−43.97
ΔEGAS	−69.27	−68.05	−70.18	−167.41	−85.70	−165.50	−60.50
ΔESOLV	11.27	5.43	21.10	117.40	13.57	125.95	4.20
ΔGTOT	−58.00	−62.62	−49.08	−50.01	−72.13	−39.54	−56.30

Absolute free energy ΔG_TOT = (ΔE_GAS + ΔE_SOLV) − TΔS; ΔE_GAS + ΔE_SOLV = enthalpy; TΔS = solute entropy; ΔE_GAS = total energy of solute, ΔE_GAS = ΔE_VDW + ΔE_ELE; ΔE_VDW = van der Waal's energy; ΔE_ELE = electrostatic/coulombic energy; ΔE_SOLV = total energy of solvation; ΔE_SOLV = ΔE_POL(GB) + ΔE_NPOL; ΔE_POL(GB) = polar solvation contribution, Poisson–Boltzmann method; ΔE_NPOL = nonpolar contribution.