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

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)
	−49.84	−59.35	−52.24	−46.70	−59.84	−63.12	−57.96
	−19.43	−8.70	−17.94	−120.71	−25.86	−102.38	−2.54
	45.87	47.40	61.60	158.29	55.93	168.21	48.17
	−34.60	−41.97	−40.50	−40.89	−42.36	−42.25	−43.97
	−69.27	−68.05	−70.18	−167.41	−85.70	−165.50	−60.50
	11.27	5.43	21.10	117.40	13.57	125.95	4.20
	−58.00	−62.62	−49.08	−50.01	−72.13	−39.54	−56.30

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, Poisson–Boltzmann method; = nonpolar contribution.