Table 5.
Molecular interactions as observed in ligand docked complexes of target receptor proteins obtained from Autodock 4.2.
| S.No. | Ligand | AD Target | Binding Energy (Kcal/mol) | No. of H-bonds | Interacting Residues | Bond Angle (Å) |
|---|---|---|---|---|---|---|
| 1. | RES (Reserpine) | Aβ42 | −9.45 | 5 | Asp23, Gly33, Lys28, Leu34, Val36 | 3.2, 2.4, 2.4, 3.3, 3.3, hydrophobic with Lys28 |
| AChE | −11.42 | 7 | Phe295, Arg296, Tyr337, Ser125, Glu334, Tyr72 | 2.3, 3.5, 1.9, (2.6, 2.3), 2.4, 2.7 | ||
| BuChE | −7.68 | 4 | Asn68, Thr120, Ala277, Val288 | 3.4, 2.3, 3.4, 2.4 | ||
| BACE-1 | −8.8 | 5 | Thr72, Asp32, Asp217, | 2.6, (3.2, 3.3), (3.5, 3.0) | ||
| MAO-B | −3.7 | 3 | Val85, Tyr326, Ile199 | 3.4, 2.4, 2.8 | ||
| 2. | AJM (Ajmalicine) | Aβ42 | −8.4 | 1 | Asp 23 | 3.2 |
| AChE | −9.7 | 3 | Phe295, Tyr286, Phe297 | 2.1, 3.0, 3.2 | ||
| BuChE | −6.6 | 4 | Asn68, Asp70, Trp82, Thr120 | 3.6, 2.1, 2.5, 2.1 | ||
| BACE-1 | −8.9 | 0 (all hydro-phobic) | Asp32, Asp228 | |||
| MAO-B | −5.6 | 6 | Glu85, Pro102, Thr202, Glu84 | 3.3, 2.4, 2.1, (3.2, 3.3) | ||
| Positive Control | ||||||
| 3. | Tannic acid | Aβ42 | −6.5 | 2 | Asp23, Lys28 | 2.1, 1.9 |
| 4. | Galanthamine | AChE | −10.8 | 3 | Tyr337, Glu202, Ser203 | 1.8, 2.2, 1.7 |
| 5. | Tacrine | BuChE | −6.52 | 1 | Trp82 | 2.3 |
| 6. | BXD | BACE-1 | −10.4 | 4 | ASP32, GLY34, PHE108, ASP217 | 1.9, 2.2, 2.5, 2.1 |
| 7. | Rasagilline | MAO-B | −7.5 | 0 (all hydro-phobic) | Gln206, Phe343, Tyr326, Leu171 | |