Table 2.
Free-binding energies and inhibition constant obtained by molecular docking of the compounds identified in the S. dulcis crude extract with the COX-2 structure.
Ligand | ΔGbind (kcal.mol−1) * | Ki (μM) ** |
---|---|---|
Suspensaside | −9.15 | 0.19 |
Nicotiflorin | −8.26 | 0.88 |
Diosmetin | −7.97 | 1.44 |
Rhamnocitrin | −7.72 | 1.81 |
Gonzalitosin I | −7.54 | 1.98 |
Kaempferol-3-O-pentoside | −7.45 | 3.44 |
Acteoside | −7.33 | 4.22 |
Meloxicam | −8.89 | 0.30 |
* ΔGbind, binding energy. ** Ki, inhibition constant.