Structural Biology / 2013 / Article / Tab 3 / 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).
Compound Total interaction energy H-bond energy No of H-bonds H-bonds H-bond length (Å) Mole dock score Internal energy of pose 1 −114.75 −3.75 2 N(22)–Glu(160) O(23)–Arg(103) 3.04 2.72 −114.75 6.90 2 −146.88 −6.80 4 O(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 −7.11 4 O(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 −2.15 1 N(29)–Gly(153) 2.56 −162.44 −2.90 5 −153.23 −8.40 4 O(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 −6.91 4 O(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 −7.71 2 O(27)–Thr(350) N(30)–Glu(160) 2.62 2.76 −156.76 −9.91 8 −159.24 −5.35 1 N(29)–Gly(153) 2.60 −146.34 12.90 9 −156.08 −8.02 2 O(12)–Gly(156) O(28)–Asn(369) 3.56 2.64 −147.62 8.48 10 −133.55 −7.23 2 O(26)–Gln(104) N(27)–Gly(153) 3.07 3.19 −144.96 −11.41 Omeprazole −117.83 −2.42 2 O(24)–Arg(103) O(24)–Arg(103) 2.75 3.34 −111.99 5.84 Lansoprazole −121.59 −0.10 2 O(19)–Gly(156) N(8)–Gln(104) 3.48 3.59 −115.07 6.521 Rabeprazole −144.85 −5.00 2 O(11)–Thr(350) N(13)–Thr(350) 2.63 3.01 −131.76 13.09 Pantoprazole −120.43 −3.78 3 O(21)–Thr(350) N(6)–Gln(104) O(11)–Gln(110) 3.22 3.10 2.99 −115.41 5.02