Research Article
Phytochemical Analysis, α-Glucosidase and Amylase Inhibitory, and Molecular Docking Studies on Persicaria hydropiper L. Leaves Essential Oils
Table-1
Results of the docking studies against α-amylase.
| | Compounds | Ligand | Receptor | Interaction | Distance | E (kcal/mol) | Docking scores |
| | 4-Thujanol | O | 28 | O | TYR | 62 | (A) | Hydrogen-donor | 2.98 | −1.3 | −7.1947 | | O | 28 | NE2 | HIS | 101 | (A) | Hydrogen-acceptor | 3.01 | −1.5 | | Alpha-bulnesene | C | 3 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.93 | −0.1 | −7.3019 | | C | 14 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 3.63 | −0.1 | | C | 33 | OD1 | ASP | 300 | (A) | Hydrogen-donor | 3.79 | −0.1 | | Alpha-muurolene | C | 32 | 5-ring | HIS | 101 | (A) | Hydrogen-pi | 4.77 | −0.4 | −6.7334 | | C | 36 | 5-ring | HIS | 299 | (A) | Hydrogen-pi | 4.59 | −0.3 | | Beta-elemene | C | 24 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.91 | −0.1 | −6.0798 | | C | 24 | 5-ring | HIS | 305 | (A) | Hydrogen-pi | 4.74 | −0.1 | | Beta-ocimene | C | 11 | O | TYR | 62 | (A) | Hydrogen-donor | 3.75 | −0.1 | −6.5892 | | C | 11 | 5-ring | HIS | 101 | (A) | Hydrogen-pi | 4.03 | −0.1 | | C | 19 | 5-ring | TRP | 59 | (A) | Hydrogen-pi | 4.66 | −0.3 | | Bornyl acetate | C | 6 | O | TYR | 62 | (A) | Hydrogen-donor | 3.61 | −0.1 | −8.0205 | | C | 6 | OD2 | ASP | 197 | (A) | Hydrogen-donor | 3.3 | −0.1 | | C | 25 | OD1 | ASP | 300 | (A) | Hydrogen-donor | 3.75 | −0.1 | | C | 25 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 4.12 | −0.1 | | O | 35 | NE2 | HIS | 299 | (A) | Hydrogen-acceptor | 2.96 | −1.1 | | C | 1 | 5-ring | HIS | 101 | (A) | Hydrogen-pi | 4.52 | −0.2 | | C | 16 | 6-ring | TYR | 62 | (A) | Hydrogen-pi | 4.75 | −0.1 | | Campherenone | C | 1 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.86 | −0.1 | −5.9272 | | O | 23 | CZ3 | TRP | 58 | (A) | Hydrogen-acceptor | 3.69 | −0.1 | | O | 23 | NE2 | HIS | 299 | (A) | Hydrogen-acceptor | 3.3 | −1.9 | | C | 16 | 6-ring | TRP | 58 | (A) | Hydrogen-pi | 4.87 | −0.2 | | Caprylic acid | O | 1 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.04 | −4.5 | −7.5270 | | O | 1 | OD2 | ASP | 197 | (A) | Hydrogen-donor | 2.95 | −1.1 | | C | 16 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.51 | −0.1 | | C | 19 | OD1 | ASP | 300 | (A) | Hydrogen-donor | 3.85 | −0.1 | | Fenchol | C | 21 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.71 | −0.1 | −6.4744 | | C | 25 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.7 | −0.1 | | O | 29 | CZ3 | TRP | 58 | (A) | Hydrogen-acceptor | 3.42 | −0.1 | | Fixol | C | 23 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.66 | −0.1 | −6.3792 | | O | 1 | NE2 | GLN | 63 | (A) | Hydrogen-acceptor | 3.08 | −0.4 | | O | 1 | 5-ring | TRP | 59 | (A) | Hydrogen-pi | 3.62 | −0.1 | | Isocaryophyllene | C | 13 | OD1 | ASP | 300 | (A) | Hydrogen-donor | 3.74 | −0.1 | −7.2755 | | C | 13 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.48 | −0.1 | | C | 18 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.5 | −0.1 | | C | 29 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 3.34 | −0.1 | | Limonene | C | 5 | 6-ring | TYR | 62 | (A) | Hydrogen-pi | 4.63 | −0.4 | −6.7494 | | C | 15 | 5-ring | HIS | 299 | (A) | Hydrogen-pi | 4.56 | −0.3 | | Myrcene | C | 1 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 3.46 | −0.1 | −6.1922 | | C | 1 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.85 | −0.1 | | Nerolidol | C | 17 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.68 | −0.1 | −7.0590 | | C | 20 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.82 | −0.1 | | C | 27 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.47 | −0.1 | | C | 20 | 5-ring | HIS | 299 | (A) | Hydrogen-pi | 4.64 | −0.2 | | Octylcyclopropane | C | 15 | OD2 | ASP | 197 | (A) | Hydrogen-donor | 4.11 | −0.1 | −6.9528 | | C | 24 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 3.93 | −0.1 | | Sativene | C | 3 | O | TYR | 62 | (A) | Hydrogen-donor | 3.57 | −0.1 | −6.9528 | | C | 6 | O | TYR | 62 | (A) | Hydrogen-donor | 3.45 | −0.1 | | β-Caryophyllene epoxide | C | 9 | OD2 | ASP | 300 | (A) | Hydrogen-donor | 3.65 | −0.1 | −8.3050 | | C | 12 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.57 | −0.1 | | C | 21 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.67 | −0.1 | | C | 21 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 3.61 | −0.1 | | C | 38 | OD1 | ASP | 300 | (A) | Hydrogen-donor | 3.88 | −0.1 | | Terpineol | C | 9 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.76 | −0.1 | −7.4857 | | C | 12 | O | TYR | 62 | (A) | Hydrogen-donor | 3.6 | −0.1 | | C | 20 | OE1 | GLU | 233 | (A) | Hydrogen-donor | 4.15 | −0.1 | | C | 24 | OD1 | ASP | 197 | (A) | Hydrogen-donor | 3.58 | −0.1 | | O | 28 | NH2 | ARG | 195 | (A) | Hydrogen-acceptor | 3 | −0.4 | | O | 28 | NE2 | HIS | 299 | (A) | Hydrogen-acceptor | 3.17 | −1.9 | | O | 28 | 6-ring | TYR | 62 | (A) | Hydrogen-pi | 3.87 | −0.1 |
|
|
