Table 4.
Free-binding energies and inhibition constant obtained by molecular docking of the compounds identified in TbHPE with COX-2 structure.
| COX-2 | ||
|---|---|---|
| Ligand | ΔGbind (kcal/mol) | Ki (μM) |
| quercetin 3,4’-diglucoside | −8.09 | 1.15 |
| digalloylshikimic acid | −7.70 | 2.28 |
| ellagic acid | −7.63 | 2.65 |
| kaempferol 3,7-di-O-rhamnoside (kaempferitrin) | −7.59 | 2.75 |
| apigenin-6-C-glucoside (isovitexin) | −7.54 | 2.99 |
| isoorientin-2”-O-rhamnoside | −7.52 | 3.08 |
| monogalloylglucose | −7.15 | 5.74 |
| protocatechuic acid 3-glucoside | −6.85 | 8.65 |
| gluconic acid | −4.48 | 493.23 |
| indomethacin | −8.10 | 0.92 |