Table 4.

MMPBSA binding free energy of complexes in kcal/mol using a molecular dynamics simulation approach

Complex	Net Binding Free Energy	Net Electrostatic Binding Energy	Net van der Waals Binding Free Energy	Net Gas Phase Binding Energy	Net Polar Solvation Binding Free Energy	Net Non- polar Solvation Binding Free Energy	Net Solvation Binding Free Energy
ECN-JNK	−44.38	−25.99	−21.04	−47.03	11.78	−9.13	2.65
ECN-p65	−53.27	−35.64	−18.66	−54.3	8.00	−6.97	1.03

The MD simulation was performed for the NF-kB (p65) and JNK using AMBER20. The MD simulation showed various parameters such as net binding free energies, net electrostatic binding free energy, net van der Walls free energy, net gas phase binding energy, net polar solvation binding free energy, and net non-polar solvation binding free energy, and net solvation binding free energy