Table 2.
Binding interaction analysis of gastrodin and picein with BACE1.
| S. No. | Rece-Ptor | Ligand | Binding Energy Kcal/Mol | Ki | Hydrophobic Interaction | Hydrophilic Interaction | Length of H Bond (Ǻ) |
|---|---|---|---|---|---|---|---|
| 1 | BACE1 | Gastrodin | −5.78 Kcal/Mol | 57.49 µM | Leu30, Asp32, Gly34, Ser35, Gln73, Pro70, Tyr71, Thr72, Arg128, Tyr198, Asp228, Thr231, Gly230 | BACE1:THR72:N-Gastrodin:O20 | 2.93955 |
| BACE1:GLN73:N-Gastrodin:O20 | 3.03446 | ||||||
| BACE1:ARG128:NH2-Gastrodin:O1 | 2.77309 | ||||||
| BACE1:THR231:OG1-Gastrodin:O22 | 2.91867 | ||||||
| Gastrodin:H42-BACE1:THR231:OG1 | 2.23271 | ||||||
| Gastrodin:H36-BACE1:GLY230:O | 2.18995 | ||||||
| Gastrodin:H38-BACE1:GLN73:O | 1.8119 | ||||||
| BACE1:THR72:N-Gastrodin:O20 | 2.93955 | ||||||
| BACE1:GLN73:N-Gastrodin:O20 | 2.77309 | ||||||
| BACE1:ARG128:NH2-Gastrodin:O1 | 3.03446 | ||||||
| BACE1:THR231:OG1-Gastrodin:O22 | 2.91867 | ||||||
| Gastrodin:H42-BACE1:THR231:OG1 | 2.23271 | ||||||
| Gastrodin:H36-BACE1:GLY230:O | 1.8119 | ||||||
| Gastrodin:H38-BACE1:GLN73:O | 2.18995 | ||||||
| 2 | BACE1 | Picein | −5.94 Kcal/Mol | 44.03 µM | Ser35, Leu30, Asp32, Gly34, Pro70, Thr72, Phe108, Trp115, Tyr71, Ile118, Tyr198, Thr231, Ile226, Asp228, Gly230, Val332 | BACE1:THR72:N-Picein:O12 | 3.03172 |
| BACE1:THR231:OG1-Picein:O21 | 2.55481 | ||||||
| Picein:H39-BACE1:ASP228:OD2 | 2.20644 | ||||||
| Picein:H39-BACE1:THR231:OG1 | 1.96118 | ||||||
| Picein:H37-BACE1:ASP228:OD2 | 1.74178 | ||||||
| Picein:H33-BACE1:GLY34:O | 2.24183 | ||||||
| Picein:H35-BACE1:GLY34:O | 1.87567 |