Table 3.

Results of MMPBSA calculations of the shortlisted compounds

Energy components (kcal/mol)	SK-12	AAM282	AAO342	ZINC000109904737	ZINC000108913259	ZINC000031797477
Van der Waals energy	− 124.01 ± 17.80	− 131.89 ± 16.07	− 162.23 ± 10.72	− 212.13 ± 11.67	− 153.24 ± 22.01	− 194.67 ± 14.21
Electrostatic energy	− 1004.17 ± 97.23	− 32.97 ± 11.54	− 46.86 ± 9.30	− 23.37 ± 5.34	− 36.53 ± 22.77	− 75.81 ± 20.26
Polar solvation energy	− 680.46 ± 94.52	107.30 ± 20.86	139.19 ± 22.78	93.44 ± 9.22	114.62 ± 31.28	197.80 ± 18.12
SASA energy	− 15.63 ± 1.04	− 14.47 ± 1.24	− 16.21 ± 1.06	− 23.27 ± 1.00	− 18.79 ± 1.81	− 21.07 ± 1.15
Binding energy	− 463.35 ± 39.16	− 72.08 ± 17.36	− 86.10 ± 24.53	− 165.33 ± 13.09	− 93.94 ± 26.48	− 93.71 ± 16.14