A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Acid Pump Antagonists

Table 5

Docking results of a training set compound (3), a test set compound (4) of Table 1, and a predicted compound (2) for comparison. Energy values are in kJ/mol.

Compd	Total inter. energy	H-bond energy	No. of H-bonds	H-bonds; ligand-protein	H-bond; length (Å)	Mole; Dock; score	Inter.; energy of pose
3 (Table 1)	−139.62	−0.627	1	O(27)-Gly(156)	2.79	−139.78	−0.19
4 (Table 1)	−131.97	−4.752	1	N(26)-Thr(350)	2.96	−139.73	−7.76
2 (Table 2)	−178.33	−10.33	8	O(35)-Thr(350); O(35)-Gly(156); O(35)-Thr(152); N(9)-Thr(350); N(6)-Thr(350); O(33)-Gln(159); O(33)-Leu(370); O(33)-Glu(160)	3.39; 2.89; 2.85; 2.77; 3.32; 3.60; 2.91; 3.36	−197.72	−19.39