An article Discovery of Keap1-Nrf2 small – molecule inhibitors from phytochemicals based on molecular docking WOS:000491684000040 published article about OXIDATIVE STRESS; IN-VITRO; SIGNALING PATHWAY; NRF2; ANTIOXIDANTS; INFLAMMATION; DERIVATIVES; EXPRESSION; FLAVONOIDS; 3D-QSAR in [Li, Maiquan; Jie, Fan; Wang, Mengmeng; Zhong, Yongheng; Chen, Qi; Lu, Baiyi] Zhejiang Univ, Natl Engn Lab Intelligent Food Technol & Equipmen, Zhejiang Key Lab Agrofood Proc,Fuli Inst Food Sci, Minist Agr,Coll Biosyst Engn & Food Sci,Key Lab A, Hangzhou 310058, Zhejiang, Peoples R China; [Li, Maiquan] Hunan Agr Univ, Coll Food Sci & Technol, Changsha 410208, Hunan, Peoples R China; [Huang, Weisu] Zhejiang Econ & Trade Polytech, Dept Appl Technol, Hangzhou 310018, Zhejiang, Peoples R China in 2019.0, Cited 31.0. Formula: C15H12O. The Name is Chalcone. Through research, I have a further understanding and discovery of 94-41-7
Various phytochemicals have been reported to protect against oxidative stress. However, the mechanism underlying has not been systematically evaluated, which limited their application in disease treatment. Nuclear factor erythroid 2 – related factor 2 (Nrf2), a central transcription factor in oxidative stress response related to numerous diseases, is activated after dissociating from the cytoskeleton – anchored Kelch – like ECH – associated protein 1 (Keap1). The Keap1-Nrf2 protein-protein interaction has become an important drug target. This study was designed to clarify whether antioxidantive phytochemicals inhibit the Keap1-Nrf2 protein-protein interaction and activate the Nrf2-ARE signaling pathway efficiently. Molecular docking and 3D – QSAR were applied to evaluate the interaction effects between 178 antioxidant phytochemicals and the Nrf2 binding site in Keap1. The Nrf2 activation effect was tested on a H2O2 – induced oxidative – injured cell model. Results showed that the 178 phytochemicals could be divided into high – , medium – , and low – total -score groups depending on their binding affinity with Keap1, and the high total – score group consisted of 24 compounds with abundant oxygen or glycosides. Meanwhile, these compounds could bind with key amino acids in the structure of the Keap1 – Nrf2 interface. Compounds from high – total – score group show effective activation effects on Nrf2. In conclusion, phytochemicals showed high binding affinity with Keapi are promising new Nrf2 activators.
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Reference:
Thiazolidine – Wikipedia,
,Thiazolidine – ScienceDirect.com