Table 2.
Sites | IP (kcal/mol) | PDE (kcal/mol) | ||||
---|---|---|---|---|---|---|
Gas | Benzene | Water | Gas | Benzene | Water | |
puerarin | 179.9 | 154.7 | 113.3 | |||
4′-OH | 220.8 | 29.8 | 17.6 | |||
7-OH | 230.5 | 39.7 | 26.1 | |||
daidzein | 178.9 | 153.9 | 113.4 | |||
4′-OH | 213.0 | 21.9 | 9.1 | |||
7-OH | 217.4 | 27.0 | 15.8 |