Table 5. Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.

Energy Component	Binding Free Energy (kcal/mol)
	Compound 18	Compound 21	Panduratin A
Polar component electrostatics	-30.05 ± 8.77	-264.23 ± 17.87	-1.90 ±6.37
Electrostatics solvation	42.54 ± 8.73	292.37 ± 17.63	14.21 ± 4.22
Non-polar component van der Waal	-26.22 ± 2.6	-44.36 ± 2.83	-21.18 ± 2.54
Non-polar solvation	-2.66 ± 0.15	-4.73 ± 0.10	-2.40 ±0.17
TOTAL Binding Free energy	-16.37 ± 3.22	-20.95 ± 4.12	-11.27 ± 2.99