Table 1. Predicted Binding Energy of Docked Ligands with AKR1B1.
ligands | ΔG (kcal/mol) | ligands | ΔG (kcal/mol) |
---|---|---|---|
(−)-kusunokinin | –11.11 | suggested potential ARIs | |
carboxylic ARIs | oleanolic acid | –10.90 | |
zenarestat | –11.54 | AD5467 | –10.84 |
zopolrestat | –11.21 | γ-mangostin | –9.63 |
sulindac | –11.19 | arctiin | –9.85 |
lidorestat | –10.92 | arctigenin | –9.55 |
IDD1219 | –10.86 | 10C | –9.32 |
epalrestat | –10.57 | caffeic acid phenethyl ester | –9.08 |
IDD740 | –10.52 | substrates | |
IDD594 | –9.83 | Retinol | –9.91 |
IDD552 | –9.53 | PGH2 | –9.71 |
tolrestat | –9.38 | substrate analogs | |
tolmetin | –9.22 | UVI2008 | –10.71 |
alrestatin | –8.92 | PGA1 | –10.01 |
hydantoin ARIs | |||
minalrestat | –10.88 | ||
ranirestat | –10.41 | ||
fidarestat | –7.50 | ||
sorbinil | –6.92 |