Table 2.

Binding free energy results calculation using MM/GBSA approach.

Parameters	ZINC32957366/HPR	ZINC57487561/HPR	TCM30460/HPR	TCM38057/HPR	TCM32702/HPR	Control/HPR
ΔTotal	− 67.60 ± 2.65	− 60.38 ± 2.62	− 46.15 ± 2.45	− 48.35 ± 2.63	− 44.21 ± 1.10	− 40.23 ± 2.09
ΔEvdw	− 69.99 ± 2.64	− 64.82 ± 2.55	− 50.87 ± 2.30	− 48.35 ± 2.63	− 44.83 ± 2.17	− 49.69 ± 2.10
ESURF	− 7.43 ± 0.15	− 7.03 ± 0.13	− 6.72 ± 0.15	− 7.21 ± 0.19	− 3.42 ± 0.51	− 5.62 ± 0.51