Table 3.

Contributing energies of the VP40–ligand complexes estimated from MM/PBSA computation. Values are presented as average energy value ± standard deviation in kJ/mol.

Compound	vdW	Electrostatic	Polar Solvation	SASA	Binding
ZINC000034518176	−117 ± 1.444	−33.3 ± 2.86	60.3 ± 2.132	−15.15 ± 0.164	−105 ± 1.815
ZINC000095485942	−93.49 ± 2.464	−80.21 ± 5.726	82.09 ± 6.387	−11.64 ± 0.257	−103.3 ± 2.217
NANPDB2933	−166.5 ± 1.572	−50.07 ± 1.021	114.5 ± 1.085	−16.84 ± 0.098	−118.9 ± 1.838
ZINC000085531689	−108.9 ± 2.797	−47.25 ± 4.294	123.2 ± 5.171	−14.06 ± 0.333	−46.97 ± 3.062
ZINC000014089759	−97.39 ± 3.274	15.76 ± 2.801	23.02 ± 1.793	−12.08 ± 0.395	−70.52 ± 2.343
ZINC000085568136	−156.5 ± 2.969	−28.37 ± 1.995	110.9 ± 2.643	−18.6 ± 0.306	−92.71 ± 2.553
ZINC000095912717	−131.9 ± 1.218	−21.38 ± 1.359	101.9 ± 1.817	−15.76 ± 0.147	−66.99 ± 1.73
Nilotinib	−108.5 ± 3.918	41.83 ± 5.391	71.17 ± 4.661	−15.75 ± 0.56	−11.21 ± 3.55