Table 6.
Detailed docking results.
| Ligand | Receptor | Residue | Interaction | Distance | E (Kcal/mol) |
|---|---|---|---|---|---|
| Alpha-Amylase-Rutin Docking | |||||
| C9 10 | OD1 | ASP 300 (A) | H-donor | 3.53 | −0.6 |
| O14 41 | OD1 | ASP 356 (A) | H-donor | 2.53 | −1.0 |
| O7 43 | O | HIS 305 (A) | H-donor | 3.07 | −1.7 |
| O9 66 | OD1 | ASP 197 (A) | H-donor | 2.95 | −0.9 |
| O9 66 | OD2 | ASP 197 (A) | H-donor | 2.75 | −3.9 |
| O8 68 | OE2 | GLU 233 (A) | H-donor | 2.75 | −4.4 |
| O10 64 | NE2 | HIS 299 (A) | H-acceptor | 2.86 | −3.5 |
| O4 72 | OH | TYR 151 (A) | H-acceptor | 2.77 | −2.1 |
| Alpha-Glucosidase-Quercetin Docking | |||||
| O2 27 | OE2 | GLU 411 (A) | H-donor | 2.53 | −4.8 |
| O3 29 | OD2 | ASP 352 (A) | H-donor | 2.58 | −0.9 |
| O5 31 | OD2 | ASP 307 (A) | H-donor | 2.59 | −4.9 |
| O4 2 | NE2 | GLN 279 (A) | H-acceptor | 2.91 | −1.1 |
| Butyrylcholinesterase-Quercetin Docking | |||||
| O7 25 | O | TYR 72 (A) | H-donor | 2.75 | −2.2 |
| O2 27 | OG | SER 125 (A) | H-donor | 2.78 | −2.6 |
| O3 29 | OE2 | GLU 202 (A) | H-donor | 2.50 | 0.5 |
| O5 31 | O | HIS 447 (A) | H-donor | 2.61 | −2.6 |
| O4 2 | N | GLY 121 (A) | H-acceptor | 2.90 | −2.1 |
| Acetylcholinesterase-Quercetin Docking | |||||
| O7 25 | O | ALA 354 (A) | H-donor | 2.99 | −2.3 |
| O5 31 | OE2 | GLU 376 (A) | H-donor | 2.53 | 0.2 |
| ZN 1619 | OE 1 | GLU 384 (A) | metal | 1.76 | −5.2 |
| ZN 1619 | OE 2 | GLU 384 (A) | metal | 1.75 | −5.2 |
| ZN 1619 | OE1 | GLU 411 (A) | metal | 1.77 | −5.3 |
| ZN 1619 | OE2 | GLU 411 (A) | metal | 1.79 | −5.2 |
| ZN 1619 | OE1 | GLU 384 (A) | ionic | 1.76 | −21.5 |
| ZN 1619 | OE2 | GLU 384 (A) | ionic | 1.75 | −21.6 |
| ZN 1619 | OE1 | GLU 411 (A) | ionic | 1.77 | −21.2 |
| ZN 1619 | OE2 | GLU 411 (A) | ionic | 1.79 | −20.6 |
| 6-ring | NE2 | GLN 281 (A) | pi-H | 4.50 | −1.2 |