Table 3.

Estimated protein–ligand binding energy (in kcal/mol) with MM-PBSA, as calculated from 25 ns MD trajectory. The individual contribution forming Van der Waal’s (VDW), electrostatics (EEL), polar solvation free energy (EPB) and non-polar solvation free energy (ENPOLAR) is also given.

Compounds	ZINC ID	Binding Energy ± Standard Deviation (kcal/mol)	VDW	Electrostatics	EPB	ENPOLAR
4	ZINC16000225	−31.43 ± 3.49	−43.07	−15.72	30.96	−3.60
5	ZINC49717234	−30.37 ± 3.97	−46.47	−9.91	29.89	−3.88
7	ZINC09345795	−35.23 ± 3.15	−48.51	−6.43	23.64	−3.93
8	ZINC18200859	−27.06 ± 3.93	−41.82	−6.91	25.22	−3.55
9	ZINC49717263	−32.16 ± 4.06	−47.36	−12.14	31.30	−3.97
10	ZINC62240601	−14.75 ± 2.99	−24.44	−66.08	78.55	−2.78
11	ZINC40159471	−20.83 ± 3.08	−30.42	−2.54	15.13	−3.00
13	ZINC05604236	−26.87 ± 2.67	−38.87	−14.68	29.78	−3.10
14	ZINC31839368	−24.40 ± 3.74	−39.63	−6.03	24.99	−3.73
15	ZINC33462852	−22.66 ± 2.93	−36.62	−8.87	26.28	−3.45