Table 1.
Stilbenoids | Binding Energy (Kcal/mol) | Ki (μM) | Final Intermolecular Energy (Kcal/mol) | VDW + H Bond + Desolvation Energy (Kcal/mol) | H Bonds |
---|---|---|---|---|---|
trans-4-hydroxystilbene | −6.31 ± 0.33 | 23.78 | −7.2 | −7.1 | THS:O1H1-GLU432:O |
ASN231:ND2-THS:O1 | |||||
resveratrol | −6.69 ± 0.68 | 12.54 | −8.18 | −7.82 | RES:O1-LEU213:O |
RES:O2-TYR229:O | |||||
LYS284:NZ-RES:O2 | |||||
TYR175:HN-RES:O3 | |||||
piceatannol | −6.73 ± 0.51 | 11.75 | −8.52 | −8.28 | PIC:HAD-ILE447:O |
PIC:H1-ILE447:O | |||||
PIC:H2-PRO451:O | |||||
PIC:H3-PHE150:O | |||||
PIC:H3-MET147:O |