TABLE 1.
Binding affinity of the five anthraquinones with SIRT1.
| Ligands | Binding energy (kcal/mol) | H-bonds | Hydrophobic interaction | ||
|---|---|---|---|---|---|
| Number | Interacting residues | Number | Interacting residues | ||
| Rhein | −9.4 | 6 | Arg274, Ser442, Asn346, Leu443 | 8 | His363, Gly261, Ala262, Ser441, Val445, Phe273, Val412, Gln345 |
| Emodin | −9.1 | 3 | His363, Gln345, Val412 | 10 | Phe413, Phe297, Ile411, Ile316, Phe273, Ile279, Ile270, Ile347, Ala262, Asn346 |
| Aloe-emodin | −8.8 | 4 | Asn346, Gln345, His363, Val412 | 9 | Ile270, Pro271, Phe273, Ile316, Phe297, Ile411, Phe413, Ile347, Ala262 |
| Chrysophanol | −9.0 | — | — | 9 | Val412, Ile347, Phe273, Gln345, Val445, His363, Phe297, Phe413, Ile411 |
| Physcion | −8.8 | 3 | Gln345, His363, Asn346 | 6 | Val412, Phe297, Phe273, Ile347, Ile316, Ile270 |