Table 5.

Binding free energy results from MM/PBSA calculations. All energies represented in kJ/mol

	Energies	CID 124072	CID 6441419	CID 5469424
Polar energies	Electrostatic	− 98.352	− 84.778	− 96.331
	Polar solvation	220.185	206.011	218.366
Non-polar energies	van der Waal	− 244.230	− 251.165	− 240.121
	SASA	− 19.329	− 21.523	− 14.672
	Binding energy	− 141.727	− 151.455	− 132.758