- Scientist
- Thanyada Rungrotmongkol
- Protein
- AKR1B1
- Ligand
- kusunokinin, zenarestat, minalrestat, epalrestat
- Simulation Duration
- 150 ns
- InChIKey
- KHPGDYXZVZUJCP-RGEXLXHISA-N
- SMILES
- C1=CC=C(C=C1)CCCCOC2=CC=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O
- Molecular Formula
- C22H21NO4S2
- Protein Details
- Aldo-keto reductase family 1, member B1 (AKR1B1), also known as aldose reductase, is an enzyme that is encoded by the AKR1B1 gene in humans. It is a reduced nicotinamide-adenine dinucleotide phosphate (NADPH)-dependent enzyme catalyzing the reduction of various aldehydes and ketones to the corresponding alcohol. The involvement of AKR1B1 in oxidative stress diseases, cell signal transduction, and cell proliferation process endows AKR1B1 with potential as a therapeutic target.
- Ligand Details
- "Kusunokinin, one of the reported lignan compounds,
exhibited anticancer activity on various human cancer cell
lines, including breast cancer, colon cancer, and cholangiocarcinoma. Epalrestat is one of the inhibitors of aldose reductase (AR), the rate-limiting enzyme of the polyol pathway, and was approved for use in the clinic in Japan to improve the functional decrease of peripheral nerves and to increase the number and diameter of nerve fibers. "
