Table 2.

Binding free energy calculation for investigated natural products and reference compounds using Prime MM-GBSA

s/n	Name	ΔGBinda	ΔGBindb Coulomb	ΔGBindcLipo	ΔGBinddvdW	ΔGBindeH-bond
1	STOCK1N-98687	− 66.44	− 36.27	− 17.70	− 42.97	− 2.45
2	STOCK1N-89003	− 62.56	− 14.61	− 15.35	− 59.80	− 1.43
3	STOCK1N-84615	− 52.68	− 27.89	− 10.41	− 43.56	− 4.32
4	STOCK1N-84519	− 55.37	− 17.24	− 12.37	− 49.34	− 5.05
5	STOCK1N-92347	− 74.92	− 19.62	− 21.04	− 60.62	− 6.49
6	STOCK1N-94719	− 68.56	− 34.85	− 18.82	− 51.75	− 2.61
7	Lopinavir	− 54.54	− 12.88	− 21.29	− 59.32	− 3.73
8	STOCK1N-98135	− 52.17	− 20.61	− 13.10	− 43.70	− 1.04
9	STOCK1N-80093	− 46.96	− 15.20	− 10.19	− 41.92	− 4.92
10	STOCK1N-93501	− 48.73	− 8.15	− 14.91	− 57.73	− 6.24
11	Ivermectin	− 36.53	− 10.98	− 12.89	− 54.69	− 1.10

^aMM-GBSA free energy (kcal/mol) of binding

^bContribution to the MM-GBSA free energy of binding (kcal/mol) from the Coulomb energy

^cContribution to the MM-GBSA free energy of binding (kcal/mol) from lipophilic binding

^dContribution to the MMGBSA free energy of binding (kcal/mol) from the van der Waals energy

^eContribution to the MM-GBSA free energy of binding (kcal/mol) from H-bond