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

Table 4

Calculated entropy contributions by quasi-harmonic approximation for PPAR gamma-TKI’s and PPAR gamma-rosiglitazone complexes by MM-GBSA.

Entropy	PPAR gamma-rosiglitazone	PPAR gamma-ibrutinib	PPAR gamma-sorafenib	PPAR gamma-sunitinib	PPAR gamma-erlotinib	PPAR gamma-gefitinib	PPAR gamma-dabrafenib
	−12.9549	−13.1383	−13.1854	−13.0527	−13.039	−13.1529	−13.2826
	−10.8568	−11.2006	−11.426	−11.0008	−11.07	−11.129	−11.2829
	−16.9853	−20.0619	−21.389	−19.8061	−19.5318	−20.1034	−23.4465
	−40.7974	−44.4008	−46.0007	−43.8597	−43.6408	−44.385	−48.012

Entropy contribution () is determined by quasi-harmonic approximation. ; = translational entropy contribution; = rotational entropy contribution; = vibrational entropy contribution.