Research Article
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.
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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. |