Investigations on Binding Pattern of Kinase Inhibitors with PPARγ: Molecular Docking, Molecular Dynamic Simulations, and Free Energy Calculation Studies

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)
	−49.84	−59.35	−52.24	−46.70	−59.84	−63.12	−57.95
	−19.43	−8.70	−17.94	−120.71	−25.86	−102.38	−2.53
	35.22	33.21	44.41	127.18	43.51	126.65	33.67
	−6.49	−7.76	−7.33	−7.05	−7.63	−7.57	−7.28
	−69.27	−68.05	−70.18	−167.41	−85.70	−165.50	−60.49
	28.73	25.45	37.08	120.13	35.88	119.08	26.39
	−40.54	−42.60	−33.10	−47.28	−49.82	−46.42	−34.10

Absolute free energy ; = enthalpy; = solute entropy; = total energy of solute, ; = van der Waal’s energy; = electrostatic/coulombic energy; = total energy of solvation; ; = polar solvation contribution, generalized Born method; = nonpolar contribution.