Table 4.
Free binding energies (∆G) of the major identified compounds in I. pseudacorus extracts within the active sites of human α-glucosidase (HAG) and human pancreatic lipase (HPL) using molecular docking and expressed in kcal/mol.
| Compound | C-docker energy ∆G (Kcal/mol) | |
|---|---|---|
| α-Glucosidase | Pancreatic lipase | |
| Quercetin (38) | − 44.02 | − 37.35 |
| 6-O-Galloylglucose (2) | − 43.09 | − 33.49 |
| Irilin D (28) | − 34.92 | − 31.51 |
| Rhamnocitrin (29) | − 30.66 | − 30.49 |
| Kaempferol-O-glucuronide (27) | − 30.11 | − 18.71 |
| Tectorigenin (31) | − 28.22 | − 25.65 |
| Genistein (30) | − 27.86 | − 20.63 |
| Mangiferin (11) | − 27.81 | − 22.55 |
| Luteolin-7-O‐ glucoside (23) | − 27.74 | − 19.90 |
| Apigenin-7-O-glucoside (40) | − 26.13 | − 13.62 |
| 5,7-Dihydroxy-2,6-Dimethoxyisoflavone (35) | − 25.18 | − 20.47 |
| Dihydrokaempferide (33) | − 24.94 | − 23.09 |
| Irisolidone (34) | − 24.85 | − 22.58 |
| Orientin (19) | − 24.49 | − 22.72 |
| Isovitexin (43) | − 23.11 | − 22.19 |
| Isomangiferin (13) | − 20.69 | − 15.67 |
| Vitexin (42) | − 19.54 | − 18.71 |
| tectoridin (25) | − 17.53 | − 10.40 |
| Isoorientin 6''-glucoside (10) | f.d. | − 6.96 |
| Schaftoside (18) | f.d. | − 5.82 |
| Vicenin-2 (22) | f.d. | − 7.01 |
| Neomangiferin (6) | f.d. | 6.34 |
| Isovitexin-7-O-glycoside (9) | f.d. | 9.42 |
|
Acarbose (3TOP co-crystallized inhibitor) |
− 59.61 | – |
| Cetilistat | – | − 51.24 |
| Methoxyundecylphosphinic acid (1LPB co-crystallized inhibitor) | – | − 30.34 |
f.d. failed to dock.
Positive values indicate unfavorable interaction.