Table 2. Comparison of OA Saponin Inhibitor Predicted Binding Free Energy at Site 1 and Site 2 to Those Approximated from Experimental IC50 Values.

	compound	observed	observed	predicted	predicted
			Calc.	Site 1	Site 2
	OA saponin ID	IC50 (μM)	ΔG (kcal/mol)	ΔG (kcal/mol)	ΔG (kcal/mol)
1	12a	18.1	–6.47	–9.64	–8.64
2	12b	5.5	–7.17	–9.90	–7.61
3	12c	8.3	–6.93	–9.56	–9.20
4	12d	10.0	–6.82	–9.97	–7.82
5	12e	6.3	–7.09	–10.53	–7.10
6	12f	4.4	–7.31	–10.05	–7.82
7	12i	5.9	–7.13	–9.81	–6.38
8	12j	7.8	–6.97	–9.66	–7.90
9	12k	5.7	–7.15	–10.18	–7.42
10	12l	6.3	–7.09	–10.41	–8.41
11	12m	9.6	–6.84	–9.73	–7.35
12	12n	16.8	–6.51	–9.38	–7.13
13	12o	7.4	–7.00	–10.40	–7.20
14	12p	13.1	–6.66	–9.77	–8.70