Table 7 Van der Waals, electrostatic, SASA, and binding energy (in kcal mol−1) of the compounds
Enzyme | Compound | Van der Waals energy | Electrostatic energy | SASA energy | Binding energy |
|---|---|---|---|---|---|
CYP 1A1 | Nortracheloside | −70.59 | −9.82 | −6.07 | −34.57 |
Epicatechin | −30.98 | −15.99 | −3.20 | −16.21 | |
CYP 1B1 | Nortracheloside | −68.78 | −16.88 | −6.29 | −25.09 |
Epicatechin | −41.51 | −13.95 | −3.94 | −20.25 |
