Table 3.
Compounds | Affinity kcal/mol | Number of H-bonds | Bonding residues | Bond length |
---|---|---|---|---|
2-Caffeoyl-L-tartaric acid | − 7.7 | 3 |
ASP 1526 ASP 1420 ASP 1157 |
2.27 2.19 2.71 |
N-(E)-caffeoyldopamine | − 8.3 | – | – | – |
Rosmarinc acid | − 8.6 | 6 |
ARG 1510 ASP 1526 PHE 1560 TRP 1355 TRP 1369 |
2.77 1.86 2.25 2.48, 2.49 2.04 |
Methyl rosmarinate | − 8.4 | 2 |
TRP 1355 PHE 1560 |
2.41 |
2.14 | ||||
6,7,8,3′,4′-Pentamethoxyflavone | − 7.6 | – | – | – |
“–” means no.