Table III.

Scoring functions of each complex obtained by docking simulation.

Compound	pIC50	5CAV			5CAS
		−PLP1	−PLP2	−PMF	−PLP1	−PLP2	−PMF
Emodin	4.33	64.62	71.20	91.21	73.07	76.99	93.72
Physicona	3.46	44.51	43.67	96.99	43.12	41.73	62.42
3	3.93	65.20	59.92	111.74	83.79	76.72	81.25
4	3.96	79.81	86.22	88.59	87.77	89.76	88.21
5	4.48	62.67	55.15	122.56	79.83	71.08	126.61
6	4.45	72.30	61.25	99.36	61.80	53.20	127.27
7a	4.34	102.78	101.73	86.88	75.07	70.05	150.17
8	4.37	103.66	94.66	101.74	95.34	90.63	109.19
9	4.41	56.21	51.77	104.36	55.03	54.33	105.17
10	3.63	53.83	52.39	76.19	60.32	63.13	76.37
11	3.79	64.02	65.84	51.38	61.56	54.57	79.38
12a	4.06	53.95	54.22	57.21	57.18	57.87	80.13
13a	3.51	67.65	72.88	42.90	54.8	49.32	76.73
14	2.64	59.11	56.33	68.86	58.39	60.44	83.99
15	4.83	47.60	48.20	89.25	50.42	53.99	101.97
16a	4.39	49.73	53.42	103.26	62.46	69.88	102.27
17a	5.14	45.57	48.18	87.04	55.28	58.20	95.57
18	3.04	64.69	64.20	58.02	65.39	63.78	86.34
19	3.74	54.02	55.81	91.70	60.02	63.80	84.75
20a	4.83	49.31	49.87	83.80	61.24	62.95	90.19
21	4.42	47.57	49.08	89.96	59.00	60.92	87.61
22	3.91	55.02	57.83	94.92	56.47	56.86	84.56
23	3.77	50.46	54.35	99.94	60.46	67.85	97.32
24a	4.38	56.09	54.18	89.29	55.40	47.37	75.34
25	4.49	58.32	56.39	68.49	58.22	62.31	92.49
26	4.44	54.69	54.25	46.94	56.09	55.54	76.29
27	4.01	58.49	58.55	62.80	61.69	58.24	50.50
28a	3.81	53.69	53.67	81.66	62.51	64.48	79.19
29	4.95	55.19	55.90	82.85	62.27	63.53	85.81
30	4.23	55.05	55.05	62.42	56.17	56.77	79.84
31	4.25	55.41	55.12	56.78	60.56	57.02	44.52
32	4.40	51.96	52.18	83.14	59.91	61.83	77.87
33	4.40	47.67	46.35	69.79	53.19	54.67	79.28
34	3.16	48.39	50.31	95.00	55.33	58.62	82.15
35	4.65	58.96	56.96	110.18	65.63	66.48	101.84
36	4.17	65.34	62.50	118.53	74.46	72.09	108.60
37a	4.48	63.10	60.99	130.19	80.10	77.80	122.05
38	4.40	68.72	68.51	129.06	81.43	79.45	127.00

^aTest set. IC₅₀, half maximal inhibitory concentration; pIC₅₀, −log(IC₅₀).