Table 5. Docking and MM/GBSA free energy calculation result of imidazole series against ET_A.

Compound No	Docking score	Glide XP Prime MM/GBSA ΔGbind (kcal/mol)	Docking score	QPLD Prime MM/GBSA ΔGbind (kcal/mol)	QM/MM Energy (kcal/mol)
1	−9.91	−69.01	−7.15	−63.59	−2403.67
2	−10.64	−79.62	−7.15	−74.74	−2403.67
3	−10.81	−78.41	−6.13	−71.39	−2024.44
4	−9.87	−65.88	−7.01	−73.10	−2102.61
5	−9.96	−82.48	−6.35	−83.52	−2063.51
6	−9.92	−70.35	−6.87	−67.40	−2461.39
7	−9.01	−79.18	−6.22	−75.28	−2386.58
8	−8.89	−72.03	−6.18	−70.50	−2045.24
9	−6.95	−95.25	−7.99	−93.49	−2446.21
10	−8.31	−88.90	−6.37	−88.83	−2084.34
11	−6.96	−79.07	−7.56	−86.17	−2143.92
12	−7.41	−84.99	−7.45	−87.80	−2176.02
13	−8.02	−81.05	−8.04	−86.36	−2159.09
14	−8.43	−78.41	−6.60	−84.83	−2237.26
15	−7.53	−76.52	−6.47	−85.79	−2198.15
16	−9.80	−88.43	−6.97	−89.33	−2176.25
17	−9.03	−88.99	−6.56	−88.72	−2062.40
18	−8.14	−78.33	−7.39	−83.73	−2215.31
19	−7.21	−85.58	−7.00	−66.75	−2480.72
20	−7.50	−86.65	−7.01	−75.99	−2101.73
21	−8.10	−55.09	−7.21	−59.67	−2314.04
22	−7.89	−85.64	−7.43	−87.66	−2215.26
23	−7.75	−88.68	−6.55	−88.97	−2101.50
24	−8.10	−80.69	−6.81	−90.30	−2254.40