Table 2.

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

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	−57.95
ΔEELE	−19.43	−8.70	−17.94	−120.71	−25.86	−102.38	−2.53
ΔEPOL(GB)	35.22	33.21	44.41	127.18	43.51	126.65	33.67
ΔENPOL	−6.49	−7.76	−7.33	−7.05	−7.63	−7.57	−7.28
ΔEGAS	−69.27	−68.05	−70.18	−167.41	−85.70	−165.50	−60.49
ΔESOLV	28.73	25.45	37.08	120.13	35.88	119.08	26.39
ΔGTOT	−40.54	−42.60	−33.10	−47.28	−49.82	−46.42	−34.10

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, generalized Born method; ΔE_NPOL = nonpolar contribution.