Table 6.
Mol | Ligand | Receptor | Interaction | Distance | E (kcal/mol) | ||||
---|---|---|---|---|---|---|---|---|---|
Kaempferol | O | 23 | O | MET | 745 | (A) | H-donor | 2.90 | −1.5 |
O | 25 | SD | MET | 780 | (A) | H-donor | 3.78 | −0.9 | |
O | 26 | OG1 | THR | 877 | (A) | H-donor | 3.00 | −0.5 | |
6-ring | CB | LEU | 704 | (A) | pi-H | 4.33 | −0.5 | ||
6-ring | CA | ASN | 705 | (A) | pi-H | 4.47 | −0.5 | ||
6-ring | CD1 | PHE | 764 | (A) | pi-H | 3.88 | −0.5 | ||
Apigenin | O | 24 | O | MET | 745 | (A) | H-donor | 2.89 | −1.6 |
O | 26 | SD | MET | 780 | (A) | H-donor | 3.78 | −1.1 | |
O | 27 | OG1 | THR | 877 | (A) | H-donor | 3.07 | −0.5 | |
6-ring | CB | LEU | 704 | (A) | pi-H | 4.36 | −0.5 | ||
6-ring | CA | ASN | 705 | (A) | pi-H | 4.49 | −0.5 |