Calculated docking scores (expressed as binding free energy S in kilocalories per mole) for different poses for the three tested ligands B2, B5, and C1 to human COMT
The calculation of the ligand-COMT binding free energies was conducted for methylation of the meta position of each flavanyl unit. Solvation effects computed with the generalized Born model were included. Please refer to Supplemental Figs. 2S, 3S, and 5S for illustration of the flavanyl units FU1, FU2, and FU3 in each molecule.
| Procyanidin Ligand | S | Site of Methylation |
|---|---|---|
| kcal/mol | ||
| B2 | −54.88 | FU1* |
| −47.19 | FU1 | |
| −45.49 | FU1 | |
| −38.93 | FU2* | |
| B5 | −47.20 | FU2* |
| −45.67 | FU2 | |
| −45.28 | FU2 | |
| −45.03 | FU2 | |
| −44.66 | FU1* | |
| C1 | −53.94 | FU1* |
| −52.10 | FU1 | |
| −48.53 | FU3* |
↵* The fit with the best docking score for the respective flavanyl unit (FU1, FU2, and FU3).