Research Article

A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Biaryl Imidazole Derivatives Acting as H+/K+-ATPase Inhibitors

Table 3

Docking results of predicted compounds with reference to the active drugs available in the market (last four in the table).

CompoundTotal interaction energyH-bond energyNo of H-bondsH-bonds H-bond length (Å)Mole dock scoreInternal energy of pose

1−114.75−3.752N(22)–Glu(160)
O(23)–Arg(103)
3.04
2.72
−114.756.90

2−146.88−6.804O(26)–Gln(104)
N(11)–Gly(153)
O(29)–Glu(160)
O(29)–Leu(370)
3.11
3.07
3.02
3.36
−147.54−0.66

3−136.16−7.114O(29)–Gln(110)
O(29)–Gln(104)
O(26)–Gly(156)
O(26)–Thr(152)
2.90
3.04
3.15
3.30
−148.35−12.19

4−159.54−2.151N(29)–Gly(153)2.56−162.44−2.90

5−153.23−8.404O(27)–Gln(110)
O(28)–Gly(107)
O(30)–Leu(346)
O(31)–Thr(350)
3.16
2.62
2.60
3.36
−151.06−2.17

6−138.98−6.914O(27)–Gly(156)
O(27)–Thr(350)
O(28)–Gln(104)
O(30)–Leu(370)
2.35
3.22
2.81
3.11
−159.46−20.48

7−146.85−7.712O(27)–Thr(350)
N(30)–Glu(160)
2.62
2.76
−156.76−9.91

8−159.24−5.351N(29)–Gly(153)2.60−146.3412.90

9−156.08−8.022O(12)–Gly(156)
O(28)–Asn(369)
3.56
2.64
−147.628.48

10−133.55−7.232O(26)–Gln(104)
N(27)–Gly(153)
3.07
3.19
−144.96−11.41

Omeprazole−117.83−2.422O(24)–Arg(103)
O(24)–Arg(103)
2.75
3.34
−111.995.84

Lansoprazole−121.59−0.102O(19)–Gly(156)
N(8)–Gln(104)
3.48
3.59
−115.076.521

Rabeprazole−144.85−5.002O(11)–Thr(350)
N(13)–Thr(350)
2.63
3.01
−131.7613.09

Pantoprazole−120.43−3.783O(21)–Thr(350)
N(6)–Gln(104)
O(11)–Gln(110)
3.22
3.10
2.99
−115.415.02