Table 8.

Docking score and energies of PU₁, PU₂, and PU₃ with 1KZN receptor

mseq	S	rmsd_refine	E_conf	E_place	E_refine	h_logD	h_logP	h_logS
PU1	−10.12	1.52	−135.34	−102.54	−60.59	8.70	9.25	−11.71
PU1	−9.61	2.42	−142.01	−105.79	−63.16	8.70	9.25	−11.71
PU1	−9.46	2.50	−140.00	−82.31	−59.95	8.70	9.25	−11.71
PU1	−9.43	3.01	−139.54	−78.94	−60.70	8.70	9.25	−11.71
PU1	−9.19	2.02	−142.39	−89.25	−59.09	8.70	9.25	−11.71
PU2	−10.38	2.21	−119.74	−70.35	−58.54	10.78	11.33	−13.71
PU2	−9.94	2.29	−127.41	−46.42	−63.84	10.78	11.33	−13.71
PU2	−9.82	2.14	−133.69	−73.17	−68.89	10.78	11.33	−13.71
PU2	−8.81	2.43	−126.65	−36.69	−51.48	10.78	11.33	−13.71
PU2	−8.69	1.94	−133.67	−87.72	−50.66	10.78	11.33	−13.71
PU3	−8.24	2.23	−134.24	−79.43	−47.01	7.81	8.37	−10.87
PU3	−8.17	3.93	−139.43	−60.48	−47.30	7.81	8.37	−10.87
PU3	−8.17	1.88	−133.60	−70.42	−49.44	7.81	8.37	−10.87
PU3	−8.06	2.49	−136.33	−55.69	−46.41	7.81	8.37	−10.87
PU3	−7.99	5.07	−138.08	−76.02	−54.55	7.81	8.37	−10.87