Table 9 Molecular docking studies interaction with 1B09
S. No | Name of the compound | Dock Score (kcal/mol) | Interaction Type | Amino acid involved | Interaction with structural feature | Distance (Ǻ) |
|---|---|---|---|---|---|---|
1. | Ezetimibe | -8.4 | H-bond H-bond π-π π-π π-π | Lys114 Glu88 Val111 Val111 Val86, Val94 | F O of OH Azatidine phenyl Phenyl | 4.44 4.35 5.39 4.95 5.27, 6.45 |
2. | Piperic acid | -6.6 | H-bond H-bond H-bond H-bond π-σ | Thr41 Ala92 Tyr73 Thr90 Val86 | O of C = O O of OH O of benzodioxol O of benzodioxol Phenyl | 3.74 3.23 5.37 4.56 4.85 |
3. | Ezetimibe and piperic acid conjugate | -7.9 | H-bond H-bond π-π | Arg116 Ser44 Tyr73 | O of COO F Phenyl | 5.75 3.78 6.92 |
4. | Atorvastatin | -9.2 | H-bond H-bond π-π Unfavourable doner-doner | Phe42 Pro42 Tyr31 Arg82 | OH of COOH OH of COOH phenyl OH of COOH | 5.66 5.09 5.52 5.12 |