Table 3.

Docking scores of first three best docked posses

Ligand	Binding affinity (kcal/mol)	Mode	rmsd/ub	rmsd/lb
5a	−9.5	0	0	0
5a	−9.5	1	7.294	2.981
5a	−9.4	2	8.366	3.478
5b	−9.4	0	0	0
5b	−9.4	1	8.305	3.3
5b	−9.4	2	7.025	3.268
5c	−9.2	0	0	0
5c	−9	1	6.477	3.593
5c	−9	2	8.947	4.176
5d	−9.8	0	0	0
5d	−9.5	1	8.682	2.897
5d	−9.5	2	6.742	3.731
5e	−9.4	0	0	0
5e	−9.4	1	8.741	4.258
5e	−9.3	2	7.866	4.377
5f	−9.2	0	0	0
5f	−8.9	1	8.67	4.143
5f	−8.8	2	6.344	3.617
SCH28080	−7.7	0	0	0
SCH28080	−7.7	1	1.855	1.386
SCH28080	−7.6	2	2.239	1.821
Omeprazole	−7.7	0	0	0
Omeprazole	−7.7	1	7.939	2.578
Omeprazole	−7.6	2	2.229	1.456
SA	−7.8	0	0	0
SA	−7.2	1	3.942	2.388
SA	−7	2	10.687	8.036
SC	−7.7	0	0	0
SC	−7.4	1	7.333	2.091
SC	−7.3	2	11.516	9.22