Table 5.
Summary of Molecular Docking Result of Ligands with a Human Angiotensin-Converting Enzyme (PDB ID: 1O8A)
| Ligands | Binding Affinity (Kcal/mol) | Inhibition Constant Ki (µM) | RMSD (Å) | Interactions with Residues | |
|---|---|---|---|---|---|
| Hydrogen Bond | Others | ||||
| Rutin | −10.5 | 0.02 | 2.124 | Asp453, His383, Glu376, Asp415, His353, Tyr523, Glu162, Gln281, Glu384, Ser422, His513, Asn277, Lys454 | Val380, Thr166, Ser284, Leu375, Met450, Val379, Phe527 |
| Myricetin | −9.2 | 0.18 | 1.261 | Tyr523, Lys454, Glu376, Asp415, Tyr520, His513, His353, Glu384 | Asp453, His383, Thr282, Phe527, Val379 |
| Quercetin | −8.9 | 0.30 | 1.332 | Tyr523, Lys454, Thr282, Glu376, Asp415, His513, His353, Glu384 | Asp453, His383, Phe527, Val379 |
| Kaempferol | −8.7 | 0.42 | 1.326 | Tyr523, Lys454, Thr282, Glu376, Asp415, His513, His353 | His383, Asp453, Phe527, Val379 |
| Harpagide-6-O-β-glucoside | −8.7 | 0.42 | 3.43 | His353, Tyr523, His383, Glu162, His513, Gln281, His387, Glu384, Asn277, Lys511, Asp415 | Trp279, Ala354, Phe512, Val518, Val380, Tyr520 |
| 6,8-diacety lharpagide-di-O-acety lglucoside | −8.6 | 0.49 | 1.495 | Ala354, Glu162, Lys454, Asn277, Asp415 | Val380, His353, Val379, His383, Gln281, Thr282, Asp453, Glu384, Tyr520, Tyr523, Phe527, Phe457 |
| 6,7-dehydro-8-acetyl harpagide | −8.3 | 0.82 | 1.329 | Tyr523, Gln281, Glu376, His513, Asn277, Glu162, Thr282 | His383, Val380, Phe457, His353, Phe527, Thr166, Asp377, Glu384, Tyr52 |
| 8-O-acetylharpagide | −8.3 | 0.82 | 1.817 | Glu376, Asn277, Gln281, Asp415, Thr282, Glu162 | Val380, His383, Phe527, Val379, Lys454, Thr166, Asp377, Asp453 |
| Reptoside | −8.2 | 0.97 | 1.589 | Glu376, Asp453, Thr282, Lys454, His353, Gln281 | Val380, Tyr520, Tyr523, His383, Phe457, His513, Phe527, Val379 |
| Enalapril | −5.9 | 47.30 | 1.517 | Gln281, Lys511 | Phe457, Tyr520, His513, Thr282, Phe527, Tyr523, His353 |
Note: Grey shaded result are for the flavonoids.