Table 6. Grid-Box (Residues Specific)-Based Docking Experimentation of Hmgcr Protein of M. musculus with W. coagulans Compounds^a.

Compounds	ΔGbind (kcal/mol)	Ligand efficiency	Inhibition constant (Ki) nM	ΔEvdw	ΔEele	ΔEMM	ΔE(unbound)	ΔE(torsional)	ΔE(total internal)	ΔE(intermolecular)
3β hydroxyl-2,3-dihydrowithanolide F	–9.87	–0.28	58.48	–11.36	–0.16	–11.52	–2.32	1.65	–2.32	–11.51
Withanolide D	–10.29	–0.3	28.7	–11.24	–0.15	–11.39	–1.35	1.1	–1.35	–11.39
Withanolide L	–10	–0.3	46.65	–11.04	–0.06	–11.1	–1.23	1.1	–1.23	–11.1
Withaferin A	–10.32	–0.3	27.28	–11.6	–0.09	–11.69	–1.49	1.37	–1.49	–11.69
Withanolide E	–10.13	–0.29	37.49	–11.29	–0.21	–11.5	–1.84	1.37	–1.84	–11.5
Withacoagulin	–9.78	–0.3	67.83	–11.19	0.04	–11.15	–1.5	1.37	–1.5	–11.15
Withanolide B	–10.51	–0.32	19.86	–11.24	–0.09	–11.33	–1.22	0.82	–1.22	–11.33
Withanolide J	–10.52	–0.31	19.29	–11.77	–0.12	–11.89	–2.15	1.37	–2.15	–11.9
Withanolide G	–10.36	–0.31	25.56	–11.36	–0.09	–11.45	–1.14	1.1	–1.14	–11.46
Withanolide P	–10.17	–0.31	35.16	–11.17	–0.1	–11.27	–0.86	1.1	–0.86	–11.27
Withanolide O	–10.44	–0.32	22.43	–11.44	–0.09	–11.53	–0.43	1.1	–0.43	–11.53
Withanolide N	–10.37	–0.31	24.96	–11.6	–0.14	–11.74	–0.75	1.37	–0.75	–11.74
Withanolide M	–9.63	–0.28	87.67	–10.69	–0.04	–10.73	–2.22	1.1	–2.22	–10.73
Coagulin C	–9.74	–0.3	72.86	–10.28	–0.01	–10.29	–0.84	0.55	–0.84	–10.29
Coagulanolide	–9.26	–0.26	161.75	–10.8	–0.12	–10.92	–2.68	1.65	–2.68	–10.91
17β hydroxywithanolide K	–10.02	–0.29	45.14	–11.23	–0.16	–11.39	–2.55	1.37	–2.55	–11.39
Ajugin E	–10.04	–0.29	43.37	–11.84	–0.13	–11.97	–2.13	1.92	–2.13	–11.97
Withanolide R	–10.77	–0.32	12.68	–11.77	–0.1	–11.87	–1.18	1.1	–1.18	–11.87
Withanolide Q	–10.56	–0.31	18.08	–12.15	–0.06	–12.21	–1.64	1.65	–1.64	–12.21
Ergosta 5,25-diene 3β,24-diol	–9.29	–0.31	155.65	–11.15	–0.06	–11.21	–0.15	1.92	–0.15	–11.21

^aΔE_vdw = van der Waals energy; ΔE_ele = electrostatic energy; ΔE_MM = molecular mechanics.