Table 2.
Results of the docking study against α-glucosidase.
| Compounds | Ligand | Receptor | Interaction | Distance | E (kcal/mol) | Docking scores | |||
|---|---|---|---|---|---|---|---|---|---|
| 4-Thujanol | C | 1 | OD2 | ASP | 68 | Hydrogen-donor | 3.26 | −0.1 | −8.0694 |
| C | 1 | OD2 | ASP | 349 | Hydrogen-donor | 3.76 | −0.2 | ||
| C | 18 | OD1 | ASP | 214 | Hydrogen-donor | 3.48 | −0.1 | ||
| O | 28 | OD2 | ASP | 68 | Hydrogen-donor | 2.91 | −1.8 | ||
| O | 28 | NH1 | ARG | 439 | Hydrogen-acceptor | 3.06 | −3.4 | ||
| Alpha-bulnesene | C | 1 | O | ASP | 349 | Hydrogen-donor | 3.67 | −0.1 | −7.6718 |
| C | 17 | O | ASP | 349 | Hydrogen-donor | 3.57 | −0.1 | ||
| C | 21 | OE1 | GLU | 276 | Hydrogen-donor | 3.84 | −0.1 | ||
| C | 21 | OE2 | GLU | 276 | Hydrogen-donor | 3.5 | −0.1 | ||
| C | 25 | OD2 | ASP | 408 | Hydrogen-donor | 3.76 | −0.1 | ||
| C | 3 | 6-ring | PHE | 300 | Hydrogen-pi | 4.61 | −0.1 | ||
| C | 30 | 6-ring | PHE | 177 | Hydrogen-pi | 4.23 | −0.1 | ||
| Alpha-muurolene | C | 22 | OD2 | ASP | 349 | Hydrogen-donor | 4.14 | −0.1 | −7.5763 |
| C | 28 | OE1 | GLU | 276 | Hydrogen-donor | 3.56 | −0.1 | ||
| C | 28 | OE2 | GLU | 276 | Hydrogen-donor | 3.62 | −0.1 | ||
| C | 32 | OD1 | ASN | 347 | Hydrogen-donor | 3.79 | −0.1 | ||
| C | 14 | 6-ring | PHE | 300 | Hydrogen-pi | 4.55 | −0.1 | ||
| C | 32 | 6-ring | PHE | 300 | Hydrogen-pi | 4.04 | −0.3 | ||
| Beta-elemene | C | 21 | OE1 | GLN | 350 | Hydrogen-donor | 3.57 | −0.1 | −7.7074 |
| C | 33 | OE2 | GLU | 276 | Hydrogen-donor | 3.38 | −0.1 | ||
| C | 36 | OD2 | ASP | 349 | Hydrogen-donor | 3.81 | −0.1 | ||
| C | 33 | 5-ring | HIS | 348 | Hydrogen-pi | 4.26 | −0.1 | ||
| Beta-ocimene | C | 7 | OD2 | ASP | 408 | Hydrogen-donor | 3.76 | −0.1 | −7.1334 |
| C | 13 | O | ASP | 349 | Hydrogen-donor | 3.94 | −0.1 | ||
| C | 19 | OE1 | GLN | 350 | Hydrogen-donor | 3.86 | −0.1 | ||
| C | 23 | OD1 | ASN | 347 | Hydrogen-donor | 3.55 | −0.1 | ||
| C | 23 | O | ASP | 349 | Hydrogen-donor | 3.41 | −0.1 | ||
| C | 19 | 6-ring | PHE | 300 | Hydrogen-pi | 3.53 | −0.3 | ||
| C | 23 | 6-ring | PHE | 300 | Hydrogen-pi | 4.55 | −0.1 | ||
| Bornyl acetate | C | 1 | 6-ring | PHE | 177 | Hydrogen-pi | 4.06 | −0.7 | −7.2826 |
| Campherenone | O | 23 | NH1 | ARG | 439 | Hydrogen-acceptor | 2.95 | −1 | −6.5621 |
| Caprylic acid | O | 1 | O | ASP | 349 | Hydrogen-donor | 2.97 | −1.8 | −8.0814 |
| C | 19 | OD2 | ASP | 349 | Hydrogen-donor | 3.48 | −0.1 | ||
| O | 26 | NE | ARG | 312 | Hydrogen-acceptor | 3.02 | −0.2 | ||
| O | 26 | CE1 | TYR | 313 | Hydrogen-acceptor | 3.37 | −0.1 | ||
| Fenchol | C | 6 | OD2 | ASP | 408 | Hydrogen-donor | 3.67 | −0.1 | −7.3643 |
| O | 29 | O | ASP | 349 | Hydrogen-donor | 2.99 | −1.3 | ||
| C | 21 | 6-ring | PHE | 300 | Hydrogen-pi | 4.5 | −0.1 | ||
| C | 25 | 6-ring | PHE | 300 | Hydrogen-pi | 4.31 | −0.4 | ||
| Fixol | O | 1 | OD2 | ASP | 68 | Hydrogen-donor | 2.94 | −2.3 | −7.6468 |
| C | 4 | OD1 | ASP | 214 | Hydrogen-donor | 3.87 | −0.1 | ||
| C | 8 | OD2 | ASP | 349 | Hydrogen-donor | 3.58 | −0.1 | ||
| C | 21 | OD2 | ASP | 408 | Hydrogen-donor | 3.98 | −0.1 | ||
| O | 1 | NH1 | ARG | 439 | Hydrogen-acceptor | 3.11 | −3.2 | ||
| C | 12 | 6-ring | PHE | 177 | Hydrogen-pi | 3.98 | −0.2 | ||
| Isocaryophyllene | C | 1 | OD2 | ASP | 349 | Hydrogen-donor | 3.75 | −0.1 | −7.0742 |
| C | 4 | O | ASP | 349 | Hydrogen-donor | 3.41 | −0.1 | ||
| C | 25 | OD2 | ASP | 349 | Hydrogen-donor | 3.83 | −0.1 | ||
| C | 33 | OD1 | ASP | 214 | Hydrogen-donor | 4.11 | −0.1 | ||
| C | 33 | OE1 | GLU | 276 | Hydrogen-donor | 3.3 | −0.1 | ||
| C | 25 | 5-ring | HIS | 348 | Hydrogen-pi | 4.65 | −0.1 | ||
| Limonene | C | 2 | OE1 | GLN | 350 | Hydrogen-donor | 3.96 | −0.1 | −7.1971 |
| C | 5 | O | ASP | 349 | Hydrogen-donor | 3.51 | −0.1 | ||
| C | 15 | O | VAL | 303 | Hydrogen-donor | 3.82 | −0.1 | ||
| C | 15 | OE1 | GLN | 350 | Hydrogen-donor | 3.77 | −0.1 | ||
| C | 24 | OD2 | ASP | 408 | Hydrogen-donor | 3.75 | −0.1 | ||
| Myrcene | C | 23 | O | VAL | 303 | Hydrogen-donor | 3.35 | −0.1 | −7.8979 |
| C | 23 | OE1 | GLN | 350 | Hydrogen-donor | 3.4 | −0.1 | ||
| Nerolidol | C | 2 | OE1 | GLN | 350 | Hydrogen-donor | 3.7 | −0.1 | −8.2988 |
| C | 6 | O | ASP | 349 | Hydrogen-donor | 3.53 | −0.1 | ||
| C | 33 | OD2 | ASP | 68 | Hydrogen-donor | 3.31 | −0.1 | ||
| C | 37 | OD2 | ASP | 68 | Hydrogen-donor | 3.8 | −0.1 | ||
| C | 37 | OD2 | ASP | 349 | Hydrogen-donor | 3.59 | −0.1 | ||
| C | 24 | 6-ring | PHE | 177 | Hydrogen-pi | 4.78 | −0.2 | ||
| C | 30 | 6-ring | PHE | 177 | Hydrogen-pi | 4 | −0.8 | ||
| C | 33 | 6-ring | PHE | 177 | Hydrogen-pi | 4.57 | −0.3 | ||
| O | 41 | 6-ring | PHE | 300 | Hydrogen-pi | 3.96 | −0.1 | ||
| Octylcyclopropane | C | 9 | OD1 | ASP | 214 | Hydrogen-donor | 3.69 | −0.1 | −7.5104 |
| C | 12 | OE2 | GLU | 276 | Hydrogen-donor | 4.17 | −0.1 | ||
| C | 15 | OD2 | ASP | 349 | Hydrogen-donor | 3.51 | −0.1 | ||
| C | 21 | O | ASP | 349 | Hydrogen-donor | 3.96 | −0.1 | ||
| C | 27 | O | ASP | 349 | Hydrogen-donor | 4.04 | −0.1 | ||
| C | 30 | OE1 | GLN | 350 | Hydrogen-donor | 3.72 | −0.1 | ||
| C | 27 | 6-ring | PHE | 300 | Hydrogen-pi | 3.88 | −0.1 | ||
| Sativene | C | 3 | OE1 | GLN | 350 | Hydrogen-donor | 3.81 | −0.1 | −7.6121 |
| C | 35 | OD1 | ASP | 214 | Hydrogen-donor | 3.78 | −0.1 | ||
| ß-Caryophyllene epoxide | C | 9 | OD2 | ASP | 408 | Hydrogen-donor | 3.75 | −0.1 | −8.3182 |
| C | 12 | O | ASP | 349 | Hydrogen-donor | 3.52 | −0.1 | ||
| C | 16 | OD2 | ASP | 408 | Hydrogen-donor | 3.66 | −0.1 | ||
| C | 30 | OE1 | GLU | 276 | Hydrogen-donor | 3.6 | −0.1 | ||
| C | 38 | OD2 | ASP | 408 | Hydrogen-donor | 3.66 | −0.1 | ||
| O | 25 | NE | ARG | 312 | Hydrogen-acceptor | 2.83 | −3.7 | ||
| O | 25 | NH2 | ARG | 312 | Hydrogen-acceptor | 2.98 | −2.8 | ||
| C | 27 | 6-ring | PHE | 177 | Hydrogen-pi | 3.97 | −0.2 | ||
| Terpineol | C | 7 | OD1 | ASP | 214 | Hydrogen-donor | 3.91 | −0.1 | −7.8178 |
| C | 20 | OD1 | ASP | 214 | Hydrogen-donor | 3.68 | −0.1 | ||
| C | 24 | OE1 | GLN | 181 | Hydrogen-donor | 4.12 | −0.1 | ||
| O | 28 | OD2 | ASP | 68 | Hydrogen-donor | 2.93 | −2.2 | ||
| O | 28 | NH1 | ARG | 439 | Hydrogen-acceptor | 3.35 | −1.6 | ||
| C | 4 | 6-ring | PHE | 177 | Hydrogen-pi | 4.62 | −0.5 | ||
| C | 24 | 6-ring | PHE | 177 | Hydrogen-pi | 3.49 | −0.1 | ||