Table 3: Docking results of predicted compounds with reference to the active drugs available in the market (last four in the table) to treat the hyperacidity and GERD. Energy values are in kJ/mol.

Pred compd (Table 2)Total inter. energyH-bond energyNo. of H-bonds H-bonds ligand-proteinH-bond
length (Å)
Mole
Dock score
Inter. E of pose

1 1O(35)-Glu(97)3.42

2 8O(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

3 5 N(6)-Thr(350)
N(9)-Thr(350)
O(34)-Thr(350)
O(34)-Thr(152)
O(32)-Leu(370)
3.26
2.67
3.42
2.17
3.08

4 6O(36)-Asn(369)
O(35)-Gln(159)
O(34)-Thr(350)
O(34)-Thr(352)
N(9)-Thr(350)
N(6)-Thr(350)
2.68
3.35
3.38
2.66
2.72
3.23

5 3O(32)-Gly(107)
O(33)-Gly(107)
O(35)-Leu(346)
2.86
2.93
2.49

6 2 O(32)-Leu(346)
O(32)-Thr(350)
2.51
3.26

7 3O(34)-Thr(350)
O(33)-Thr(350)
O(33)-Leu(346)
3.23
3.26
2.95

8 6O(34)-Thr(350)
O(32)-Gln(159)
O(33)-Gly(156)
O(33)-Glu(160)
O(32)-Leu(370)
N(6)-Gln(110)
2.75
2.72
2.99
3.22
2.95
3.56

9 4O(28)-Asn(369)
O(30)-Glu(371)
O(30)-Leu(370)
O(31)-Glu(160)
3.19
3.15
2.60
3.12

10 8N(6)-Tyr(157)
N(9)-Gly(153)
O(31)-Gln(104)
O(34)-Glu(160)
O(34)-Leu(370)
O(33)-Glu(160)
O(33)-Asn(369)
O(32)-Asn(369)
3.53
2.71
2.77
2.94
3.33
3.05
2.61
3.03

11 0

12 6O(33)-Gln(104)
O(33)-Lys(100)
O(32)-Gly(153)
O(27)-Glu(153)
O(27)-Thr(152)
O(27)-Gly(156)
3.13
3.14
2.67
2.90
3.27
3.00

13 6N(9)-Thr(150)
N(6)-Thr(150)
O(32)-Gln(104)
O(29)-Gln(104)
O(30)-Asn(369)
O(31)-Gln(160)
2.49
3.10
2.92
3.09
2.84
2.79

14 8N(9)-Gly(153)
O(30)-Gln(104)
O(30)-Gln(104)
O(31)-Leu(370)
O(28)-Glu(160)
O(31)-Glu(160)
O(28)-Lys(368)
O(29)-Asn(369)
2.60
2.65
3.21
3.11
2.68
3.32
3.26
2.66

15 6O(34)-Gln(104)
O(33)-Glu(160)
O(32)-Gly(156)
O(32)-Thr(152)
N(6)-Thr(350)
N(9)-Thr(350)
2.96
3.12
2.90
2.66
3.43
2.73

16 4O(31)-Gln(104)
O(30)-Thr(152)
O(32)-Leu(370)
O(32)-Glu(160)
2.87
3.08
3.19
3.14

17 5O(32)-Leu(370)
O(34)-Thr(350)
N(6)-Thr (350)
N(9)-Thr(350)
O(35)-Thr(152)
3.08
3.42
3.26
2.67
2.71

Rabeprazole 2O(11)-Thr(350)
N(13)-Thr(350)
2.63
3.01

Lansoprazole 2O(19)-Gly(156)
N(8)-Gln(104)
3.48
3.59

Omeprazole 2O(24)-Arg(103)
O(24)-Arg(103)
2.75
3.34

Pantoprazole 3 O(21)-Thr(350)
N(6)-Gln(104)
O(11)-Gln(110)
3.22
3.10
2.99