Table 2.

Docking parameters of 6LU7 activities of bisphosphonates.

No	ΔG bindig (kcal/mol)	Electrostatic Energy (kcal/mol)	vdW + Hbond + desolv Energy (kcal/mol)	Final Intermolecular Energy (kcal/mol)	Est. Inhibition Constant, Ki (µM)
L13	−4.18	−0.34	−6.82	−7.16	860.78
L14	−4.70	−0.33	−7.65	−7.98	359.03
L15	−4.16	−0.32	−7.41	−7.73	899.73
L16	−4.77	+0.03	−7.78	−7.76	316.21
L17	−5.00	−0.47	−7.52	−7.99	215.21
L18	−4.12	−0.01	−7.09	−7.10	955.06
L19	−4.24	−0.05	−7.17	−7.23	776.92
L20	−4.71	−0.38	−7.31	−7.69	355.07
L21	−4.71	−0.51	−7.18	−7.69	355.50
L22	−4.23	+0.03	−7.54	−7.51	797.46
L23	−4.94	−0.39	−8.13	−8.52	240.12
L24	−6.38	−1.24	−8.72	−9.96	21.02
L25	−4.61	−0.21	−6.19	−6.40	418.43
L26	−3.55	−1.34	−5.49	−6.83	2510
L27	−5.06	−0.39	−7.35	−7.74	195.80
L28	−3.32	−1.07	−4.63	−5.71	3680
L29	−4.28	−1.29	−5.97	−7.26	731.61
L30	−3.67	−0.19	−6.16	−6.35	2060
L31	−3.85	−0.10	−7.33	−7.43	1510
L32	−3.76	+0.05	−7.98	−7.94	1750
L33	−4.76	−2.16	−4.99	−7.15	321.60
L34	−4.93	−0.17	−8.04	−8.21	245.42
L35	−3.54	−0.52	−5.70	−6.22	2550
L36	−4.70	−0.17	−7.52	−7.68	358.28
L37	−5.30	−0.40	−7.58	−7.98	130.81
L38	−3.60	+0.05	−6.93	−6.88	2290
L39	−4.26	−0.14	−7.10	−7.25	751.14
L40	−4.03	−0.52	−6.19	−6.71	1110
L41	−3.26	−0.01	−5.94	−5.94	4080
L42	−4.27	−0.45	−6.21	−6.66	738.48