Table 10 Molecular docking studies Interaction with 3LD6
S. No | Name of the compound | Dock Score (kcal/mol) | Interaction Type | Amino acid involved | Interaction with structural feature | Distance (Ǻ) |
|---|---|---|---|---|---|---|
1. | Ezetimibe | -10.6 | π-π π-π π-π | PHE34 TYR31 TRP39 | Phenyl Phenyl Phenyl | 6.23 4.56 4.44 |
2. | Piperic acid | -7.2 | H-bond π-π Unfavourable doner-doner | His89 Phe34 Ile79 | O of COOH Phenyl O of COOH | 3.47 5.19 3.60 |
3. | Ezetimibe and piperic acid conjugate | -11.5 | H-bond π-π π-π π-π π-sulphur | ARG82 Phe34 Tyr 31 Trp39 Met81 | Flurine Phenyl and fluro-benzene Phenyl Phenyl Phenyl | 5.53 6.06 6.74 4.10 6.30 |
4. | Atorvastatin | -8.7 | H-bond H-bond π-π halogeb | Asn61 Thr76 Phe66 Glu128, ASP140 | F O of COOH Pyrrole F F | 5.42 4.09 6.27 5.02 5.54 |