Computational study of curcumin as antioxidant and potential inhibitor to abrogate Keapl-Nrf2 interaction

摘要

Nrf2 is a kind of transcription factor which is related to antioxidative enzyme synthesis and protecting cell from aging process. Keapl protein receptor, which acts as a suppressor specifically interacts with Nrf2. Abrogating the interaction between Keapl and Nrf2 will activate Nrf2 in the cytosol. One of the compound which is suggested as an inhibitor of Keapl-Nrf2 interaction is curcumin. Therefore, this research aims to identify potency of curcumin as antioxidant and an inhibitor in the interaction of Keapl-Nrf2 in order to activate Nrf2. The biological activity prediction of curcumin was analyzed by PASS online server. Then, docking process of curcumin to Keapl was carried out by Pyrx AutoDock Vina to analyze the binding affinity and compared toKeapl-IQK as a control. Results showed that curcumin has a high ability as an antioxidant and free radical scavenger with Pa score 0.634, and 0.771, respectively. Furthermore, docking process pointed out that IQK had -10.7 Kcal/mol in binding affinity and it was higher than the binding affinity of curcumin about -8.4 Kcal/mol. However, it is suggested that curcumin has the high potential as antioxidant and inhibitor to release Keapl-Nrf2 complex.