Docking scores of cloperastine derivatives with histamine H1 receptor.

Compounds	No. of hydrogen bonds	Chem score	Chem guass	PLP	Screen score	Total (kcal mol−1)
Cloperastine	1	−17.38	−51.37	−44.18	−87.11	−200.04
Derivative 1	1	−14.00	−50.15	−40.71	−91.25	−196.11
Derivative 2	—	—	—	—	—	—
Derivative 3	—	—	—	—	—	—
Derivative 4	2	−20.72	−52.89	−52.83	−130.45	−256.89
Derivative 5	1	−18.99	−51.76	−46.18	−95.91	−212.84
Derivative 6	1	−7.71	−53.08	−30.97	−64.69	−156.45
Derivative 7	1	−16.29	−48.23	−39.81	−77.39	−181.72
Derivative 8	1	−4.78	−51.15	−37.59	−86.63	−180.15
Derivative 9	1	−12.88	−42.02	−34.32	−71.14	−160.36
Derivative 10	1	−14.35	−39.92	−38.16	−78.47	−170.90
Derivative 11	1	−15.38	−41.73	−42.20	−82.47	−181.72
Derivative 12	—	—	—	—	—	—
Derivative 13	1	−12.25	−46.07	−30.87	−72.19	−161.38
Derivative 14	—	—	—	—	—	—
Derivative 15	1	−13.22	−40.47	−36.42	−72.83	−162.94
Derivative 16	1	−12.11	−42.41	−38.91	−80.45	−173.88
Derivative 17	1	+8.67	−45.41	+2.38	−13.81	−52.93
Derivative 18	1	−19.04	−58.85	−46.87	−102.77	−227.53
Derivative 19	1	−5.14	−46.05	−41.05	−88.16	−180.4
Derivative 20	1	−9.14	−59.14	−43.15	−81.32	−192.77
Derivative 21	—	—	—	—	—	—
Derivative22	—	—	—	—	—	—
Derivative 23	1	−11.31	−50.83	−30.32	−76.17	−168.63
Derivative 24	1	−7.73	−41.89	−32.37	−72.89	−154.88
Derivative 25	1	−9.17	−54.89	−29.85	−69.27	−163.18
Derivative 26	1	−15.30	−48.15	−36.67	−90.39	−190.51
Derivative 27	1	−9.16	−48.52	−30.68	−63.50	−151.86
Derivative 28	1	−7.55	−48.92	−29.89	−71.02	−157.38
Derivative 29	1	−14.19	−42.14	−42.97	−79.34	−178.64
Derivative 30	—	—	—	—	—	—
Derivative 31	—	—	—	—	—	—
Derivative 32	—	—	—	—	—	—
Derivative 33	1	+1.18	−39.33	−30.92	86.43	−155.5
Derivative 34	—	—	—	—	—	—
Derivative 35	1	−15.91	−43.38	−37.71	−84.83	−181.83